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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
6N9A	2.5 Å	EC: 2.3.1.234	CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA THREONYLCARBAMOYLAD BIOSYNTHESIS COMPLEX TSAB2D2E2 BOUND TO ATP AND CARBOXY-AMP	THERMOTOGA MARITIMA	THREONYLCARBAMOYL TRANSFER COMPLEX T6A BIOSYNTHESIS TRNA MODIFICATION BIOSYNTHETIC PROTEIN
Ref.:	CONFORMATIONAL COMMUNICATION MEDIATES THE RESET STE BIOSYNTHESIS. NUCLEIC ACIDS RES. V. 47 6551 2019

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
ZN	D:402;	Part of Protein;	none;	submit data	65.409	Zn	[Zn+2...
MG	E:202;	Part of Protein;	none;	submit data	24.305	Mg	[Mg+2...
PGE	B:301;	Invalid;	none;	submit data	150.173	C6 H14 O4	C(COC...
AE3	B:302;	Invalid;	none;	submit data	134.174	C6 H14 O3	CCOCC...
ADP	D:403;	Valid;	none;	submit data	427.201	C10 H15 N5 O10 P2	c1nc(...
ATP	E:201;	Valid;	none;	submit data	507.181	C10 H16 N5 O13 P3	c1nc(...
KG4	D:401;	Valid;	none;	submit data	391.231	C11 H14 N5 O9 P	c1nc(...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
6N9A	2.5 Å	EC: 2.3.1.234	CRYSTAL STRUCTURE OF THERMOTOGA MARITIMA THREONYLCARBAMOYLAD BIOSYNTHESIS COMPLEX TSAB2D2E2 BOUND TO ATP AND CARBOXY-AMP	THERMOTOGA MARITIMA	THREONYLCARBAMOYL TRANSFER COMPLEX T6A BIOSYNTHESIS TRNA MODIFICATION BIOSYNTHETIC PROTEIN
Ref.:	CONFORMATIONAL COMMUNICATION MEDIATES THE RESET STE BIOSYNTHESIS. NUCLEIC ACIDS RES. V. 47 6551 2019

Members (1)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	6N9A	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....

70% Homology Family (1)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	6N9A	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....

50% Homology Family (1)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1 families.
1	6N9A	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: ADP; Similar ligands found: 520

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	ADP	1	1
2	ATP	0.9	1
3	HEJ	0.9	1
4	A2D	0.895522	0.971831
5	AQP	0.887324	1
6	5FA	0.887324	1
7	B4P	0.884058	0.971831
8	AP5	0.884058	0.971831
9	BA3	0.869565	0.971831
10	AN2	0.84507	0.985915
11	AT4	0.84507	0.958904
12	M33	0.833333	0.958333
13	ACQ	0.826667	0.972222
14	A	0.823529	0.971429
15	AMP	0.823529	0.971429
16	ACP	0.821918	0.972222
17	6YZ	0.818182	0.972222
18	APR	0.810811	0.971831
19	AR6	0.810811	0.971831
20	ANP	0.802632	0.972222
21	AD9	0.8	0.972222
22	AGS	0.8	0.945946
23	AMP MG	0.785714	0.929577
24	CA0	0.783784	0.945205
25	ADX	0.783784	0.873418
26	TAT	0.779221	0.958904
27	T99	0.779221	0.958904
28	50T	0.773333	0.958333
29	KG4	0.773333	0.945205
30	45A	0.763889	0.917808
31	ABM	0.763889	0.917808
32	APC	0.763158	0.958904
33	PRX	0.763158	0.893333
34	HQG	0.7625	0.985915
35	ATF	0.759494	0.958904
36	A22	0.753086	0.985915
37	ADP BEF	0.746667	0.943662
38	ADP MG	0.746667	0.943662
39	A12	0.743243	0.958904
40	AP2	0.743243	0.958904
41	SRA	0.736111	0.918919
42	ADQ	0.73494	0.945205
43	25L	0.732558	0.985915
44	5AL	0.725	0.931507
45	8LE	0.725	0.894737
46	2A5	0.717949	0.918919
47	A1R	0.714286	0.907895
48	AU1	0.714286	0.972222
49	A3R	0.714286	0.907895
50	APC MG	0.708861	0.917808
51	ATR	0.708861	0.971429
52	PAP	0.708861	0.985714
53	ATP MG	0.708861	0.943662
54	ADP PO3	0.708861	0.943662
55	8LH	0.707317	0.906667
56	SRP	0.707317	0.906667
57	7D3	0.706667	0.905405
58	JNT	0.705882	0.945205
59	OZV	0.702381	0.971831
60	25A	0.702381	0.971831
61	BEF ADP	0.7	0.917808
62	OAD	0.697674	0.945205
63	9X8	0.697674	0.92
64	8LQ	0.690476	0.906667
65	QA7	0.690476	0.894737
66	RBY	0.6875	0.932432
67	ADV	0.6875	0.932432
68	00A	0.686047	0.883117
69	5SV	0.682353	0.848101
70	OOB	0.682353	0.931507
71	8QN	0.682353	0.931507
72	3OD	0.681818	0.945205
73	BIS	0.681818	0.933333
74	ANP MG	0.674699	0.931507
75	VO4 ADP	0.674699	0.945205
76	ALF ADP	0.674699	0.87013
77	AMO	0.674419	0.932432
78	4AD	0.674419	0.92
79	PAJ	0.674419	0.884615
80	GAP	0.670732	0.893333
81	MAP	0.670588	0.945946
82	DLL	0.666667	0.931507
83	AHX	0.666667	0.896104
84	PTJ	0.662921	0.896104
85	V2G	0.662651	0.896104
86	KMQ	0.659341	0.932432
87	3UK	0.659091	0.918919
88	SON	0.658228	0.932432
89	LMS	0.653333	0.82716
90	B5V	0.651685	0.906667
91	WAQ	0.651685	0.883117
92	LAD	0.651685	0.860759
93	PR8	0.651685	0.85
94	7D4	0.65	0.905405
95	ITT	0.65	0.943662
96	G5P	0.648936	0.921053
97	RAB	0.647059	0.84507
98	XYA	0.647059	0.84507
99	ADN	0.647059	0.84507
100	ME8	0.644444	0.839506
101	TXA	0.644444	0.932432
102	NB8	0.644444	0.896104
103	FYA	0.644444	0.905405
104	1ZZ	0.644444	0.839506
105	6AD	0.642857	0.909091
106	ADP BMA	0.640449	0.918919
107	G3A	0.638298	0.921053
108	DAL AMP	0.632184	0.905405
109	AFH	0.631579	0.884615
110	9SN	0.630435	0.871795
111	9ZA	0.625	0.907895
112	DQV	0.625	0.958333
113	GTA	0.625	0.886076
114	9ZD	0.625	0.907895
115	FA5	0.623656	0.906667
116	B5M	0.623656	0.894737
117	B5Y	0.623656	0.894737
118	UP5	0.622449	0.92
119	CUU	0.621951	0.971831
120	NO7	0.62069	0.932432
121	JSQ	0.619048	0.945946
122	HFD	0.619048	0.945946
123	XAH	0.617021	0.839506
124	AV2	0.616279	0.917808
125	AOC	0.615385	0.821918
126	48N	0.612245	0.896104
127	4UV	0.610526	0.894737
128	NAX	0.606061	0.873418
129	DND	0.606061	0.932432
130	TXD	0.606061	0.907895
131	NAI	0.606061	0.907895
132	6V0	0.606061	0.896104
133	5N5	0.605634	0.819444
134	5AS	0.604938	0.77907
135	A4P	0.60396	0.843373
136	DAT	0.60241	0.905405
137	A2R	0.602273	0.985915
138	OMR	0.6	0.851852
139	TXE	0.6	0.907895
140	GA7	0.597938	0.906667
141	4UU	0.597938	0.894737
142	5CD	0.597222	0.805556
143	A4D	0.597222	0.819444
144	L3W	0.594059	0.932432
145	AP0	0.594059	0.896104
146	4TC	0.594059	0.896104
147	A3P	0.592593	0.971429
148	T5A	0.592233	0.841463
149	139	0.592233	0.873418
150	7D5	0.592105	0.878378
151	ATP A A A	0.589474	0.930556
152	ATP A	0.589474	0.930556
153	LAQ	0.585859	0.839506
154	MYR AMP	0.585106	0.817073
155	H1Q	0.583333	0.90411
156	F2R	0.580952	0.864198
157	YLP	0.58	0.819277
158	UPA	0.578431	0.907895
159	7DD	0.578313	0.985714
160	3AM	0.576923	0.929577
161	ADJ	0.576923	0.851852
162	NAD	0.575472	0.931507
163	COD	0.575472	0.811765
164	3AT	0.574713	0.971831
165	JB6	0.574468	0.883117
166	4UW	0.574257	0.860759
167	EP4	0.573333	0.753247
168	A2P	0.573171	0.957143
169	CNA	0.571429	0.932432
170	TYM	0.568627	0.906667
171	PPS	0.568182	0.873418
172	DTA	0.565789	0.786667
173	M2T	0.565789	0.734177
174	AR6 AR6	0.565657	0.917808
175	80F	0.564815	0.841463
176	A3D	0.564815	0.918919
177	3DH	0.564103	0.773333
178	G5A	0.563218	0.77907
179	YLB	0.563107	0.819277
180	YLC	0.563107	0.839506
181	AMP DBH	0.561224	0.893333
182	MTA	0.558442	0.773333
183	DTP	0.556818	0.905405
184	AHZ	0.554455	0.817073
185	NA7	0.553191	0.958904
186	IOT	0.552381	0.831325
187	ARG AMP	0.55	0.829268
188	ZAS	0.55	0.766234
189	7MD	0.55	0.8625
190	IMO	0.548781	0.929577
191	YLA	0.54717	0.819277
192	NAE	0.544643	0.894737
193	TAD	0.544554	0.884615
194	A5A	0.544444	0.807229
195	2AM	0.544304	0.943662
196	TSB	0.543478	0.819277
197	6RE	0.54321	0.759494
198	6MZ	0.542169	0.930556
199	AYB	0.542056	0.809524
200	NAQ	0.539823	0.871795
201	V3L	0.539326	0.971831
202	AF3 ADP 3PG	0.538462	0.8375
203	ALF ADP 3PG	0.538462	0.8375
204	SSA	0.538462	0.8
205	ZID	0.535088	0.918919
206	LPA AMP	0.533981	0.817073
207	NAD IBO	0.533333	0.917808
208	NAD TDB	0.533333	0.917808
209	VMS	0.532609	0.788235
210	54H	0.532609	0.788235
211	52H	0.532609	0.77907
212	BTX	0.53211	0.841463
213	A3N	0.53012	0.786667
214	J7C	0.53012	0.769231
215	5X8	0.528736	0.763158
216	BT5	0.527273	0.831325
217	53H	0.526882	0.77907
218	8X1	0.526882	0.752809
219	5CA	0.526882	0.8
220	ARU	0.526316	0.860759
221	EAD	0.525862	0.873418
222	RGT	0.525253	0.958904
223	OVE	0.52439	0.905405
224	S4M	0.52381	0.666667
225	7DT	0.522727	0.985714
226	DDS	0.522222	0.878378
227	GDP	0.522222	0.92
228	38V	0.521739	0.886076
229	AVV	0.521277	0.896104
230	NDE	0.521008	0.932432
231	LEU LMS	0.520833	0.730337
232	7MC	0.518868	0.841463
233	DSH	0.518072	0.725
234	MAO	0.517647	0.759036
235	LSS	0.515789	0.761364
236	DSZ	0.515789	0.8
237	NSS	0.515789	0.8
238	P5A	0.515464	0.744444
239	DZD	0.513514	0.884615
240	NWW	0.513158	0.760563
241	O02	0.511111	0.921053
242	NVA LMS	0.510417	0.752809
243	9K8	0.510204	0.714286
244	12D	0.509615	0.785714
245	YLY	0.508772	0.809524
246	M24	0.508772	0.85
247	P1H	0.508333	0.851852
248	5AD	0.506849	0.746479
249	GJV	0.505882	0.75
250	AMP NAD	0.504505	0.905405
251	4TA	0.504505	0.807229
252	NAJ PZO	0.504425	0.848101
253	D4F	0.504348	0.839506
254	KAA	0.5	0.752809
255	GSU	0.5	0.77907
256	71V	0.5	0.907895
257	7D7	0.5	0.743243
258	A3G	0.5	0.8
259	128	0.5	0.776471
260	NDC	0.5	0.871795
261	N0B	0.495726	0.819277
262	NJP	0.495495	0.945946
263	ODP	0.495495	0.909091
264	K3K	0.49505	0.802632
265	2SA	0.494624	0.932432
266	6C6	0.494505	0.881579
267	SFG	0.494382	0.75
268	0WD	0.491071	0.921053
269	LQJ	0.490196	0.917808
270	B1U	0.490196	0.736264
271	YSA	0.490196	0.77907
272	PO4 PO4 A A A A PO4	0.489796	0.902778
273	SAM	0.48913	0.690476
274	6IA	0.48913	0.8375
275	A7D	0.488636	0.776316
276	6FA	0.488	0.841463
277	FB0	0.487805	0.804598
278	NAJ PYZ	0.487179	0.807229
279	J4G	0.484848	0.92
280	A5D	0.483516	0.786667
281	IDP	0.483516	0.918919
282	SA8	0.483516	0.707317
283	PGS	0.483146	0.883117
284	MHZ	0.483146	0.697674
285	DA	0.482353	0.878378
286	NEC	0.482353	0.746667
287	D5M	0.482353	0.878378
288	NIA	0.481928	0.822785
289	Y3J	0.480519	0.726027
290	8PZ	0.480392	0.8
291	FAD	0.480315	0.851852
292	FAS	0.480315	0.851852
293	FDA	0.48	0.833333
294	N6P	0.479592	0.915493
295	GGZ	0.479167	0.825
296	SAI	0.478261	0.734177
297	SAH	0.478261	0.74359
298	NPW	0.477477	0.886076
299	NDP	0.477477	0.921053
300	AAM	0.476744	0.971429
301	AMZ	0.47561	0.916667
302	C2R	0.47561	0.90411
303	SMM	0.473684	0.686047
304	GTP	0.473684	0.92
305	NZQ	0.473214	0.909091
306	TXP	0.473214	0.921053
307	A3S	0.47191	0.810811
308	K3E	0.471154	0.792208
309	NWQ	0.46988	0.739726
310	SFD	0.46875	0.734043
311	AIR	0.468354	0.901408
312	AAT	0.468085	0.707317
313	EEM	0.468085	0.690476
314	7C5	0.466667	0.818182
315	Z5A	0.466667	0.77907
316	J7V	0.466667	0.833333
317	62F	0.465649	0.8625
318	N5O	0.465116	0.763158
319	HDV	0.463158	0.893333
320	KOY	0.462963	0.802632
321	FAY	0.462121	0.8625
322	DCA	0.461538	0.823529
323	A3T	0.461538	0.821918
324	ETB	0.461538	0.833333
325	A6D	0.46	0.722892
326	6K6	0.459184	0.930556
327	QXP	0.459184	0.785714
328	GEK	0.459184	0.7375
329	RFL	0.458647	0.821429
330	S7M	0.458333	0.690476
331	V47	0.458333	0.783784
332	NAP	0.458333	0.945205
333	4YB	0.457944	0.761364
334	CZF	0.457447	0.931507
335	TAP	0.454545	0.907895
336	N5A	0.454545	0.736842
337	FNK	0.454545	0.804598
338	WSA	0.454545	0.788235
339	COA	0.453782	0.823529
340	0T1	0.453782	0.823529
341	101	0.453488	0.878378
342	QBQ	0.452632	0.906667
343	DZ4	0.452632	0.881579
344	XNP	0.452174	0.873418
345	K2R	0.45098	0.88
346	NA0	0.45082	0.932432
347	7RP	0.448276	0.928571
348	K2W	0.447619	0.740741
349	GP3	0.446809	0.921053
350	TM1	0.446602	0.77381
351	APU	0.446429	0.894737
352	KL2	0.445783	0.837838
353	QXG	0.445545	0.776471
354	PUA	0.445378	0.884615
355	V1N	0.443396	0.917808
356	7RA	0.443182	0.957747
357	CAO	0.442623	0.795455
358	30N	0.442623	0.752688
359	COS	0.442623	0.804598
360	AMX	0.442623	0.833333
361	K38	0.442308	0.779221
362	QQY	0.44186	0.815789
363	ACK	0.44186	0.861111
364	649	0.441441	0.744444
365	R2V	0.441176	0.785714
366	0UM	0.44	0.698795
367	NHD	0.439655	0.905405
368	SCO	0.439024	0.823529
369	CMX	0.439024	0.823529
370	GCP	0.438776	0.896104
371	8BR	0.438202	0.906667
372	GNH	0.4375	0.907895
373	3AD	0.4375	0.805556
374	8Q2	0.4375	0.772727
375	O05	0.436893	0.843373
376	NVA 2AD	0.43617	0.759494
377	62X	0.435644	0.666667
378	K2H	0.435644	0.75641
379	ACO	0.435484	0.795455
380	FAM	0.435484	0.804598
381	FCX	0.435484	0.795455
382	9JJ	0.434783	0.8625
383	KY2	0.434343	0.731707
384	9GM	0.434343	0.896104
385	GNP	0.434343	0.896104
386	K3H	0.433962	0.75
387	NMX	0.433071	0.76087
388	MGP	0.43299	0.884615
389	26A	0.432099	0.763158
390	HAX	0.432	0.804598
391	K15	0.431373	0.682353
392	9BG	0.431034	0.896104
393	DG1	0.430894	0.921053
394	1DG	0.430894	0.921053
395	QQX	0.430233	0.805195
396	2VA	0.430108	0.8
397	S8M	0.43	0.759494
398	2MC	0.429688	0.769231
399	PLP AAD	0.428571	0.733333
400	6G0	0.428571	0.884615
401	3KK	0.428571	0.804598
402	P5F	0.428571	0.823529
403	NAD BBN	0.428571	0.841463
404	FYN	0.428571	0.823529
405	KGA	0.427481	0.744681
406	7L1	0.427419	0.795455
407	K2K	0.427184	0.7375
408	NX8	0.427083	0.716049
409	RMB	0.426966	0.873239
410	AS	0.426966	0.833333
411	FAI	0.426966	0.916667
412	KGJ	0.426357	0.752688
413	KYB	0.425743	0.731707
414	1RB	0.425287	0.885714
415	KGP	0.425197	0.729167
416	OXK	0.425197	0.804598
417	COK	0.425197	0.804598
418	SOP	0.425197	0.804598
419	MCD	0.425197	0.804598
420	CA6	0.425197	0.729167
421	YZS	0.425197	0.729167
422	G1R	0.424242	0.907895
423	CC5	0.423077	0.816901
424	SXZ	0.423077	0.710843
425	F2N	0.422535	0.813953
426	NAD CJ3	0.422222	0.811765
427	EO7	0.422222	0.788235
428	ANZ	0.422018	0.8
429	CMC	0.421875	0.804598
430	CO6	0.421875	0.804598
431	1VU	0.421875	0.795455
432	ZDA	0.421053	0.864865
433	GKE	0.420561	0.884615
434	GDC	0.420561	0.884615
435	GDD	0.420561	0.884615
436	NFD	0.420168	0.883117
437	GSP	0.42	0.873418
438	D3Y	0.42	0.789474
439	MC4	0.419847	0.76087
440	3D1	0.419753	0.773333
441	3L1	0.419753	0.773333
442	FA9	0.41958	0.864198
443	G	0.419355	0.906667
444	5GP	0.419355	0.906667
445	KB1	0.419048	0.698795
446	KY5	0.419048	0.725
447	SCD	0.418605	0.823529
448	CAJ	0.418605	0.804598
449	2BA	0.417582	0.915493
450	CMP	0.417582	0.901408
451	SO8	0.416667	0.789474
452	VRT	0.416667	0.769231
453	KFV	0.416667	0.736842
454	N01	0.416667	0.905405
455	1HE	0.415385	0.786517
456	3HC	0.415385	0.813953
457	BCO	0.415385	0.804598
458	MLC	0.415385	0.804598
459	IVC	0.415385	0.813953
460	A1S	0.415385	0.804598
461	NMN AMP PO4	0.415254	0.87013
462	2FA	0.414634	0.813333
463	MGO	0.414141	0.860759
464	FAJ	0.413793	0.831325
465	3NZ	0.413462	0.782051
466	KY8	0.413462	0.728395
467	Q34	0.412281	0.674419
468	LCV	0.412214	0.721649
469	COO	0.412214	0.804598
470	MCA	0.412214	0.795455
471	CAA	0.412214	0.813953
472	SO5	0.412214	0.721649
473	YE1	0.412214	0.813953
474	GAV	0.411765	0.884615
475	PRT	0.411215	0.931507
476	JLN	0.411111	0.890411
477	P2P	0.411111	0.902778
478	OZP	0.410714	0.728395
479	NWZ	0.410526	0.703704
480	ZZB	0.410256	0.77381
481	CNV FAD	0.410072	0.793103
482	YXR	0.409091	0.729167
483	2CP	0.409091	0.795455
484	YXS	0.409091	0.729167
485	SCA	0.409091	0.804598
486	SP1	0.409091	0.842105
487	RP1	0.409091	0.842105
488	103	0.409091	0.837838
489	PAX	0.408	0.829268
490	KYE	0.407407	0.714286
491	FAD NBT	0.407143	0.75
492	BYC	0.406015	0.804598
493	1GZ	0.406015	0.795455
494	IRC	0.406015	0.813953
495	CA8	0.406015	0.729167
496	3CP	0.406015	0.804598
497	COW	0.406015	0.795455
498	HGG	0.406015	0.804598
499	COF	0.406015	0.786517
500	2KQ	0.406015	0.786517
501	G2P	0.405941	0.884615
502	KXW	0.405405	0.707317
503	SLU	0.404959	0.770115
504	RBZ	0.404494	0.849315
505	1CZ	0.404412	0.795455
506	Q2P	0.403361	0.674419
507	COA FLC	0.403226	0.790698
508	FAQ	0.402985	0.804598
509	BCA	0.402985	0.795455
510	4CA	0.402985	0.795455
511	MTP	0.402439	0.730769
512	8OD	0.402062	0.945205
513	HZ2	0.401786	0.731707
514	CO7	0.401515	0.804598
515	ENQ	0.4	0.916667
516	GMV	0.4	0.896104
517	HXC	0.4	0.786517
518	G2R	0.4	0.884615
519	GRA	0.4	0.804598
520	HF7	0.4	0.893333

Ligand no: 2; Ligand: ATP; Similar ligands found: 489

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	ATP	1	1
2	HEJ	1	1
3	AQP	0.985507	1
4	5FA	0.985507	1
5	AP5	0.927536	0.971831
6	B4P	0.927536	0.971831
7	BA3	0.913043	0.971831
8	ADP	0.9	1
9	A2D	0.884058	0.971831
10	AGS	0.84	0.945946
11	6YZ	0.833333	0.972222
12	AT4	0.810811	0.958904
13	AN2	0.810811	0.985915
14	25L	0.809524	0.985915
15	APR	0.802632	0.971831
16	AR6	0.802632	0.971831
17	M33	0.8	0.958333
18	ACQ	0.794872	0.972222
19	TAT	0.794872	0.958904
20	T99	0.794872	0.958904
21	AD9	0.792208	0.972222
22	ACP	0.789474	0.972222
23	A	0.788732	0.971429
24	AMP	0.788732	0.971429
25	ANP	0.772152	0.972222
26	HQG	0.756098	0.985915
27	CA0	0.753247	0.945205
28	ADX	0.753247	0.873418
29	A22	0.746988	0.985915
30	50T	0.74359	0.958333
31	KG4	0.74359	0.945205
32	PRX	0.734177	0.893333
33	APC	0.734177	0.958904
34	ABM	0.733333	0.917808
35	45A	0.733333	0.917808
36	ATF	0.731707	0.958904
37	7D4	0.730769	0.905405
38	ITT	0.730769	0.943662
39	AMP MG	0.72973	0.929577
40	ADQ	0.729412	0.945205
41	A3R	0.729412	0.907895
42	AP2	0.714286	0.958904
43	A12	0.714286	0.958904
44	A1R	0.709302	0.907895
45	SRA	0.706667	0.918919
46	JNT	0.701149	0.945205
47	5AL	0.698795	0.931507
48	8LE	0.698795	0.894737
49	ADP MG	0.696203	0.943662
50	ADP BEF	0.696203	0.943662
51	JSQ	0.695122	0.945946
52	HFD	0.695122	0.945946
53	9X8	0.693182	0.92
54	OAD	0.693182	0.945205
55	AU1	0.6875	0.972222
56	APC MG	0.682927	0.917808
57	8LH	0.682353	0.906667
58	SRP	0.682353	0.906667
59	G5P	0.680851	0.921053
60	25A	0.678161	0.971831
61	OZV	0.678161	0.971831
62	3OD	0.677778	0.945205
63	4AD	0.670455	0.92
64	G3A	0.670213	0.921053
65	8LQ	0.666667	0.906667
66	QA7	0.666667	0.894737
67	00A	0.662921	0.883117
68	ADP PO3	0.662651	0.943662
69	RBY	0.662651	0.932432
70	ADV	0.662651	0.932432
71	ATP MG	0.662651	0.943662
72	BIS	0.659341	0.933333
73	5SV	0.659091	0.848101
74	OOB	0.659091	0.931507
75	8QN	0.659091	0.931507
76	GTA	0.65625	0.886076
77	KMQ	0.655914	0.932432
78	BEF ADP	0.654762	0.917808
79	UP5	0.653061	0.92
80	AMO	0.651685	0.932432
81	PAJ	0.651685	0.884615
82	VO4 ADP	0.651163	0.945205
83	2A5	0.650602	0.918919
84	MAP	0.647727	0.945946
85	3AT	0.647059	0.971831
86	AHX	0.644444	0.896104
87	DLL	0.644444	0.931507
88	ATR	0.642857	0.971429
89	PAP	0.642857	0.985714
90	PTJ	0.641304	0.896104
91	V2G	0.639535	0.896104
92	7D3	0.6375	0.905405
93	3UK	0.637363	0.918919
94	SON	0.634146	0.932432
95	A4P	0.633663	0.843373
96	ANP MG	0.632184	0.931507
97	ALF ADP	0.632184	0.87013
98	LAD	0.630435	0.860759
99	PR8	0.630435	0.85
100	B5V	0.630435	0.906667
101	WAQ	0.630435	0.883117
102	AFH	0.628866	0.884615
103	LMS	0.628205	0.82716
104	DTP	0.627907	0.905405
105	GAP	0.627907	0.893333
106	TXA	0.623656	0.932432
107	ME8	0.623656	0.839506
108	NB8	0.623656	0.896104
109	1ZZ	0.623656	0.839506
110	FYA	0.623656	0.905405
111	DQV	0.622449	0.958333
112	T5A	0.621359	0.841463
113	XYA	0.619718	0.84507
114	RAB	0.619718	0.84507
115	ADN	0.619718	0.84507
116	DAL AMP	0.611111	0.905405
117	9SN	0.610526	0.871795
118	48N	0.61	0.896104
119	AP0	0.607843	0.896104
120	9ZD	0.604396	0.907895
121	9ZA	0.604396	0.907895
122	B5M	0.604167	0.894737
123	B5Y	0.604167	0.894737
124	FA5	0.604167	0.906667
125	NAX	0.60396	0.873418
126	DND	0.60396	0.932432
127	NAI	0.60396	0.907895
128	6V0	0.60396	0.896104
129	TXD	0.60396	0.907895
130	ADP BMA	0.602151	0.918919
131	A2R	0.6	0.985915
132	OMR	0.598039	0.851852
133	TXE	0.598039	0.907895
134	XAH	0.597938	0.839506
135	7DT	0.593023	0.985714
136	AOC	0.592593	0.821918
137	L3W	0.592233	0.932432
138	4UV	0.591837	0.894737
139	DDS	0.590909	0.878378
140	139	0.590476	0.873418
141	CNA	0.584906	0.932432
142	6AD	0.58427	0.909091
143	5AS	0.583333	0.77907
144	5N5	0.581081	0.819444
145	GA7	0.58	0.906667
146	4UU	0.58	0.894737
147	4TC	0.576923	0.896104
148	ADJ	0.575472	0.851852
149	5CD	0.573333	0.805556
150	A4D	0.573333	0.819444
151	RGT	0.571429	0.958904
152	A3P	0.571429	0.971429
153	7D5	0.56962	0.878378
154	LAQ	0.568627	0.839506
155	NO7	0.565217	0.932432
156	F2R	0.564815	0.864198
157	80F	0.563636	0.841463
158	CUU	0.563218	0.971831
159	YLP	0.563107	0.819277
160	UPA	0.561905	0.907895
161	AV2	0.56044	0.917808
162	COD	0.559633	0.811765
163	4UW	0.557692	0.860759
164	JB6	0.556701	0.883117
165	3AM	0.555556	0.929577
166	ATP A	0.555556	0.930556
167	ATP A A A	0.555556	0.930556
168	A2P	0.552941	0.957143
169	TYM	0.552381	0.906667
170	NA7	0.552083	0.958904
171	EP4	0.551282	0.753247
172	MYR AMP	0.55102	0.817073
173	PPS	0.549451	0.873418
174	YLB	0.54717	0.819277
175	YLC	0.54717	0.839506
176	DAT	0.545455	0.905405
177	NAD	0.545455	0.931507
178	H1Q	0.545455	0.90411
179	G5A	0.544444	0.77907
180	DTA	0.544304	0.786667
181	M2T	0.544304	0.734177
182	3DH	0.54321	0.773333
183	128	0.542857	0.776471
184	AHZ	0.538462	0.817073
185	SSA	0.537634	0.8
186	GTP	0.537634	0.92
187	MTA	0.5375	0.773333
188	IOT	0.537037	0.831325
189	A3D	0.535714	0.918919
190	AR6 AR6	0.533981	0.917808
191	ARG AMP	0.533981	0.829268
192	7MD	0.533981	0.8625
193	YLA	0.53211	0.819277
194	IMO	0.529412	0.929577
195	AMP DBH	0.529412	0.893333
196	TAD	0.528846	0.884615
197	AYB	0.527273	0.809524
198	HDV	0.526882	0.893333
199	A5A	0.526882	0.807229
200	TSB	0.526316	0.819277
201	EAD	0.525424	0.873418
202	2AM	0.52439	0.943662
203	6RE	0.52381	0.759494
204	6MZ	0.523256	0.930556
205	7DD	0.522727	0.985714
206	CZF	0.521739	0.931507
207	V3L	0.521739	0.971831
208	AVV	0.520833	0.896104
209	BTX	0.517857	0.841463
210	NAE	0.517241	0.894737
211	QBQ	0.516129	0.906667
212	52H	0.515789	0.77907
213	VMS	0.515789	0.788235
214	54H	0.515789	0.788235
215	NSS	0.515464	0.8
216	BT5	0.513274	0.831325
217	NAQ	0.512821	0.871795
218	ZAS	0.511905	0.766234
219	A3N	0.511628	0.786667
220	J7C	0.511628	0.769231
221	5X8	0.511111	0.763158
222	5CA	0.510417	0.8
223	53H	0.510417	0.77907
224	8X1	0.510417	0.752809
225	NVA LMS	0.510204	0.752809
226	ARU	0.510204	0.860759
227	ALF ADP 3PG	0.509259	0.8375
228	AF3 ADP 3PG	0.509259	0.8375
229	38V	0.508475	0.886076
230	ZID	0.508475	0.918919
231	P1H	0.508197	0.851852
232	OVE	0.505882	0.905405
233	S4M	0.505747	0.666667
234	LEU LMS	0.50505	0.730337
235	LPA AMP	0.504673	0.817073
236	NAD TDB	0.504587	0.917808
237	7MC	0.504587	0.841463
238	NAD IBO	0.504587	0.917808
239	D4F	0.504274	0.839506
240	P5A	0.5	0.744444
241	DZD	0.5	0.884615
242	DSZ	0.5	0.8
243	MAO	0.5	0.759036
244	DSH	0.5	0.725
245	LSS	0.5	0.761364
246	FB0	0.5	0.804598
247	NDE	0.495935	0.932432
248	N0B	0.495798	0.819277
249	M24	0.495726	0.85
250	YLY	0.495726	0.809524
251	NJP	0.495575	0.945946
252	9K8	0.49505	0.714286
253	MGP	0.494737	0.884615
254	6C6	0.494624	0.881579
255	O02	0.494624	0.921053
256	NWW	0.493671	0.760563
257	NAJ PZO	0.491379	0.848101
258	0WD	0.491228	0.921053
259	6G0	0.489583	0.884615
260	GJV	0.488636	0.75
261	6FA	0.488189	0.841463
262	5AD	0.486842	0.746479
263	KAA	0.485149	0.752809
264	GSU	0.485149	0.77907
265	71V	0.483146	0.907895
266	NEC	0.482759	0.746667
267	A3G	0.482759	0.8
268	ODP	0.482456	0.909091
269	K3K	0.480769	0.802632
270	FAS	0.48062	0.851852
271	FAD	0.48062	0.851852
272	7D7	0.480519	0.743243
273	FDA	0.480315	0.833333
274	N6P	0.48	0.915493
275	2SA	0.479167	0.932432
276	GP3	0.478723	0.921053
277	AMP NAD	0.478261	0.905405
278	SFG	0.478261	0.75
279	4TA	0.478261	0.807229
280	NDP	0.477876	0.921053
281	NPW	0.477876	0.886076
282	LQJ	0.47619	0.917808
283	NDC	0.47619	0.871795
284	YSA	0.47619	0.77907
285	NAJ PYZ	0.475	0.807229
286	MGO	0.474227	0.860759
287	NZQ	0.473684	0.909091
288	TXP	0.473684	0.921053
289	6IA	0.473684	0.8375
290	GDP	0.473684	0.92
291	A7D	0.472527	0.776316
292	J4G	0.470588	0.92
293	SFD	0.469231	0.734043
294	SA8	0.468085	0.707317
295	A5D	0.468085	0.786667
296	ZDA	0.468085	0.864865
297	12D	0.46789	0.785714
298	PGS	0.467391	0.883117
299	MHZ	0.467391	0.697674
300	8PZ	0.466667	0.8
301	62F	0.466165	0.8625
302	D5M	0.465909	0.878378
303	DA	0.465909	0.878378
304	GGZ	0.464646	0.825
305	SAH	0.463158	0.74359
306	SAI	0.463158	0.734177
307	FAY	0.462687	0.8625
308	Y3J	0.4625	0.726027
309	B1U	0.462264	0.736264
310	PO4 PO4 A A A A PO4	0.460784	0.902778
311	AAM	0.460674	0.971429
312	RFL	0.459259	0.821429
313	SMM	0.459184	0.686047
314	HF7	0.459184	0.893333
315	C2R	0.458824	0.90411
316	AMZ	0.458824	0.916667
317	SAM	0.458333	0.690476
318	K3E	0.457944	0.792208
319	A3S	0.456522	0.810811
320	FNK	0.455224	0.804598
321	7C5	0.453704	0.818182
322	AAT	0.453608	0.707317
323	EEM	0.453608	0.690476
324	NWQ	0.453488	0.739726
325	XNP	0.452991	0.873418
326	PRT	0.45283	0.931507
327	K2R	0.451923	0.88
328	AIR	0.451219	0.901408
329	62X	0.45098	0.666667
330	KOY	0.45045	0.802632
331	GSP	0.45	0.873418
332	ETB	0.45	0.833333
333	DCA	0.45	0.823529
334	N5O	0.449438	0.763158
335	NIA	0.448276	0.822785
336	A3T	0.446809	0.821918
337	K15	0.446602	0.682353
338	PUA	0.446281	0.884615
339	QXP	0.445545	0.785714
340	6K6	0.445545	0.930556
341	GEK	0.445545	0.7375
342	4YB	0.445455	0.761364
343	V47	0.444444	0.783784
344	S7M	0.444444	0.690476
345	DG1	0.443548	0.921053
346	1DG	0.443548	0.921053
347	Z5A	0.443548	0.77907
348	COA	0.442623	0.823529
349	0T1	0.442623	0.823529
350	WSA	0.442478	0.788235
351	8BR	0.43956	0.906667
352	N5A	0.43956	0.736842
353	DZ4	0.438776	0.881579
354	8Q2	0.438596	0.772727
355	101	0.438202	0.878378
356	IDP	0.4375	0.918919
357	NVA 2AD	0.4375	0.759494
358	9JJ	0.435714	0.8625
359	KY2	0.435644	0.731707
360	NAP	0.435484	0.945205
361	K2W	0.435185	0.740741
362	APU	0.434783	0.894737
363	7RP	0.433333	0.928571
364	QXG	0.432692	0.776471
365	A6D	0.432692	0.722892
366	TAP	0.432	0.907895
367	AMX	0.432	0.833333
368	COS	0.432	0.804598
369	CAO	0.432	0.795455
370	J7V	0.432	0.833333
371	30N	0.432	0.752688
372	V1N	0.431193	0.917808
373	KL2	0.430233	0.837838
374	K38	0.429907	0.779221
375	649	0.429825	0.744444
376	P5F	0.429577	0.823529
377	NA0	0.428571	0.932432
378	7RA	0.428571	0.957747
379	SCO	0.428571	0.823529
380	R2V	0.428571	0.785714
381	CMX	0.428571	0.823529
382	0UM	0.427184	0.698795
383	KYB	0.427184	0.731707
384	GAV	0.427184	0.884615
385	1RB	0.426966	0.885714
386	QQY	0.426966	0.815789
387	ACK	0.426966	0.861111
388	GCP	0.425743	0.896104
389	G1R	0.425743	0.907895
390	ACO	0.425197	0.795455
391	FCX	0.425197	0.795455
392	FAM	0.425197	0.804598
393	OZP	0.424779	0.728395
394	O05	0.424528	0.843373
395	GNH	0.424242	0.907895
396	F2N	0.423611	0.813953
397	K2H	0.423077	0.75641
398	GKE	0.422018	0.884615
399	GDC	0.422018	0.884615
400	K3H	0.422018	0.75
401	GDD	0.422018	0.884615
402	KYE	0.422018	0.714286
403	HAX	0.421875	0.804598
404	3AD	0.421687	0.805556
405	9GM	0.421569	0.896104
406	GNP	0.421569	0.896104
407	FA9	0.42069	0.864198
408	TM1	0.420561	0.77381
409	KY5	0.420561	0.725
410	KB1	0.420561	0.698795
411	9BG	0.420168	0.896104
412	H6Y	0.42	0.945205
413	2MC	0.419847	0.769231
414	KXW	0.419643	0.707317
415	FYN	0.418605	0.823529
416	3KK	0.418605	0.804598
417	S8M	0.417476	0.759494
418	7L1	0.417323	0.795455
419	26A	0.416667	0.763158
420	2VA	0.416667	0.8
421	NHD	0.416667	0.905405
422	HZ2	0.415929	0.731707
423	QQX	0.41573	0.805195
424	CA6	0.415385	0.729167
425	OXK	0.415385	0.804598
426	MCD	0.415385	0.804598
427	SOP	0.415385	0.804598
428	COK	0.415385	0.804598
429	YZS	0.415385	0.729167
430	KGP	0.415385	0.729167
431	KY8	0.415094	0.728395
432	K2K	0.415094	0.7375
433	FAJ	0.414966	0.831325
434	NX8	0.414141	0.716049
435	Q34	0.413793	0.674419
436	YE1	0.413534	0.813953
437	RMB	0.413043	0.873239
438	FAI	0.413043	0.916667
439	AS	0.413043	0.833333
440	CO6	0.412214	0.804598
441	1VU	0.412214	0.795455
442	NMX	0.412214	0.76087
443	CMC	0.412214	0.804598
444	SXZ	0.411215	0.710843
445	ANZ	0.410714	0.8
446	SCA	0.410448	0.804598
447	SCD	0.409091	0.823529
448	CAJ	0.409091	0.804598
449	NAD BBN	0.408759	0.841463
450	HY8	0.408696	0.731707
451	EO7	0.408602	0.788235
452	D3Y	0.407767	0.789474
453	CC5	0.407407	0.816901
454	KGA	0.407407	0.744681
455	KH3	0.40708	0.674419
456	PLP AAD	0.406504	0.733333
457	SLU	0.406504	0.770115
458	G	0.40625	0.906667
459	5GP	0.40625	0.906667
460	MLC	0.406015	0.804598
461	KGJ	0.406015	0.752688
462	1HE	0.406015	0.786517
463	3HC	0.406015	0.813953
464	A1S	0.406015	0.804598
465	IVC	0.406015	0.813953
466	BCO	0.406015	0.804598
467	GTG	0.405405	0.886076
468	NMN AMP PO4	0.404959	0.87013
469	Q2P	0.404959	0.674419
470	3D1	0.404762	0.773333
471	3L1	0.404762	0.773333
472	2BA	0.404255	0.915493
473	CMP	0.404255	0.901408
474	VRT	0.40404	0.769231
475	SO8	0.40404	0.789474
476	MCA	0.402985	0.795455
477	COO	0.402985	0.804598
478	CAA	0.402985	0.813953
479	SO5	0.402985	0.721649
480	LCV	0.402985	0.721649
481	NAD CJ3	0.402878	0.811765
482	3NZ	0.401869	0.782051
483	G2R	0.401869	0.884615
484	YXS	0.4	0.729167
485	2CP	0.4	0.795455
486	2FA	0.4	0.813333
487	YXR	0.4	0.729167
488	ZZB	0.4	0.77381
489	MC4	0.4	0.76087

Ligand no: 3; Ligand: KG4; Similar ligands found: 438

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	KG4	1	1
2	CA0	0.849315	0.972603
3	5AL	0.807692	0.958904
4	8LE	0.807692	0.921053
5	A2D	0.805556	0.945205
6	8LH	0.7875	0.933333
7	BA3	0.783784	0.945205
8	ADP	0.773333	0.945205
9	AP5	0.773333	0.945205
10	B4P	0.773333	0.945205
11	SRP	0.765432	0.933333
12	A	0.763889	0.917808
13	AMP	0.763889	0.917808
14	AT4	0.763158	0.907895
15	AN2	0.763158	0.932432
16	M33	0.753247	0.932432
17	ADX	0.753247	0.851852
18	AMO	0.75	0.959459
19	QA7	0.746988	0.921053
20	8LQ	0.746988	0.933333
21	HEJ	0.74359	0.945205
22	ACP	0.74359	0.92
23	ATP	0.74359	0.945205
24	50T	0.74359	0.906667
25	OOB	0.738095	0.958904
26	8QN	0.738095	0.958904
27	AQP	0.734177	0.945205
28	APR	0.734177	0.972222
29	PRX	0.734177	0.87013
30	AR6	0.734177	0.972222
31	5FA	0.734177	0.945205
32	45A	0.733333	0.893333
33	ABM	0.733333	0.893333
34	AMP MG	0.72973	0.90411
35	4AD	0.729412	0.946667
36	PAJ	0.729412	0.910256
37	ANP	0.728395	0.92
38	AGS	0.725	0.896104
39	AD9	0.725	0.92
40	WAQ	0.724138	0.909091
41	00A	0.72093	0.909091
42	DLL	0.72093	0.958904
43	TXA	0.715909	0.959459
44	AP2	0.714286	0.907895
45	A12	0.714286	0.907895
46	3UK	0.712644	0.945946
47	ACQ	0.707317	0.92
48	SRA	0.706667	0.87013
49	B5V	0.704545	0.933333
50	LAD	0.704545	0.886076
51	PR8	0.704545	0.875
52	V2G	0.698795	0.897436
53	PTJ	0.696629	0.897436
54	NB8	0.696629	0.922078
55	ME8	0.696629	0.864198
56	1ZZ	0.696629	0.864198
57	4UV	0.695652	0.921053
58	ATF	0.690476	0.907895
59	AU1	0.6875	0.92
60	GAP	0.686747	0.92
61	6YZ	0.682353	0.92
62	AHX	0.681818	0.897436
63	9SN	0.681319	0.897436
64	ADP MG	0.675	0.917808
65	SON	0.675	0.933333
66	ADP BEF	0.675	0.917808
67	HQG	0.674419	0.958904
68	OAD	0.674157	0.972603
69	FA5	0.673913	0.933333
70	B5M	0.673913	0.921053
71	B5Y	0.673913	0.921053
72	APC	0.670732	0.907895
73	A22	0.666667	0.932432
74	T99	0.666667	0.907895
75	TAT	0.666667	0.907895
76	4UU	0.663158	0.921053
77	ADV	0.662651	0.933333
78	RBY	0.662651	0.933333
79	3OD	0.659341	0.972603
80	5SV	0.659091	0.82716
81	25A	0.659091	0.918919
82	OZV	0.659091	0.945205
83	9X8	0.655556	0.921053
84	ADQ	0.651685	0.945946
85	A1R	0.651685	0.884615
86	A3R	0.651685	0.884615
87	DAL AMP	0.647727	0.932432
88	JNT	0.644444	0.92
89	ATP MG	0.642857	0.917808
90	ADP PO3	0.642857	0.917808
91	APC MG	0.642857	0.893333
92	BIS	0.641304	0.884615
93	9ZD	0.640449	0.909091
94	9ZA	0.640449	0.909091
95	4UW	0.636364	0.886076
96	BEF ADP	0.635294	0.893333
97	LAQ	0.632653	0.864198
98	XAH	0.631579	0.841463
99	LMS	0.628205	0.807229
100	YLP	0.626263	0.843373
101	YLB	0.623762	0.843373
102	FYA	0.623656	0.881579
103	25L	0.617021	0.932432
104	TYM	0.613861	0.933333
105	ANP MG	0.613636	0.906667
106	ALF ADP	0.613636	0.848101
107	VO4 ADP	0.613636	0.894737
108	IOT	0.61165	0.833333
109	MAP	0.611111	0.896104
110	48N	0.61	0.922078
111	YLC	0.607843	0.864198
112	L3W	0.607843	0.933333
113	DQV	0.606061	0.958904
114	KMQ	0.604167	0.933333
115	DND	0.60396	0.959459
116	G3A	0.602041	0.897436
117	MYR AMP	0.6	0.841463
118	RAB	0.597222	0.821918
119	XYA	0.597222	0.821918
120	ADN	0.597222	0.821918
121	G5P	0.59596	0.897436
122	5CD	0.594595	0.783784
123	AOC	0.592593	0.8
124	YLA	0.590476	0.843373
125	TXD	0.588235	0.909091
126	NAI	0.588235	0.909091
127	6V0	0.588235	0.897436
128	NAX	0.588235	0.875
129	ADP BMA	0.585106	0.92
130	AYB	0.584906	0.833333
131	5AS	0.583333	0.761364
132	TXE	0.582524	0.909091
133	OMR	0.582524	0.876543
134	5N5	0.581081	0.797297
135	GA7	0.58	0.883117
136	AFH	0.58	0.886076
137	G5A	0.579545	0.781609
138	A5A	0.577778	0.809524
139	2A5	0.574713	0.87013
140	GTA	0.574257	0.864198
141	A4D	0.573333	0.797297
142	CNA	0.570093	0.933333
143	BT5	0.568807	0.833333
144	F2R	0.564815	0.865854
145	ARG AMP	0.564356	0.831325
146	7MD	0.564356	0.8875
147	DTA	0.564103	0.766234
148	80F	0.563636	0.865854
149	TSB	0.55914	0.821429
150	TAD	0.558824	0.886076
151	UP5	0.557692	0.921053
152	JB6	0.556701	0.860759
153	SSA	0.554348	0.802326
154	AHZ	0.553398	0.841463
155	A3P	0.552941	0.917808
156	NWW	0.552632	0.763889
157	EP4	0.551282	0.734177
158	PAP	0.550562	0.931507
159	ATR	0.550562	0.917808
160	7D5	0.55	0.831169
161	A3D	0.54955	0.92
162	YLY	0.548673	0.833333
163	M24	0.548673	0.875
164	54H	0.548387	0.790698
165	VMS	0.548387	0.790698
166	52H	0.548387	0.781609
167	LPA AMP	0.548077	0.841463
168	DSZ	0.547368	0.823529
169	4TC	0.54717	0.897436
170	UPA	0.54717	0.909091
171	AP0	0.54717	0.873418
172	T5A	0.546296	0.843373
173	5X8	0.545455	0.789474
174	COD	0.545455	0.813953
175	NAD	0.545455	0.932432
176	H1Q	0.545455	0.88
177	M2T	0.544304	0.716049
178	D4F	0.54386	0.864198
179	3DH	0.54321	0.753247
180	5CA	0.542553	0.802326
181	8X1	0.542553	0.755556
182	53H	0.542553	0.781609
183	6RE	0.542169	0.719512
184	A4P	0.542056	0.823529
185	7D3	0.541176	0.857143
186	ATP A A A	0.54	0.905405
187	ATP A	0.54	0.905405
188	MTA	0.5375	0.753247
189	3AM	0.536585	0.878378
190	A2P	0.534884	0.90411
191	N0B	0.534483	0.843373
192	ITT	0.534091	0.891892
193	7D4	0.534091	0.857143
194	7MC	0.53271	0.865854
195	PPS	0.532609	0.829268
196	139	0.53211	0.875
197	ADJ	0.53211	0.853659
198	A2R	0.531915	0.958904
199	NSS	0.53125	0.802326
200	LSS	0.53125	0.764045
201	GSU	0.530612	0.802326
202	P5A	0.530612	0.747253
203	AMP DBH	0.529412	0.894737
204	J7C	0.529412	0.728395
205	SFG	0.52809	0.776316
206	NAQ	0.525862	0.873418
207	NVA LMS	0.525773	0.755556
208	9K8	0.525253	0.736264
209	AF3 ADP 3PG	0.523364	0.8625
210	ALF ADP 3PG	0.523364	0.8625
211	LEU LMS	0.520408	0.752809
212	AR6 AR6	0.519231	0.918919
213	NAD IBO	0.518519	0.918919
214	NAD TDB	0.518519	0.918919
215	BTX	0.517857	0.821429
216	NAE	0.517241	0.896104
217	SA8	0.516484	0.731707
218	6AD	0.516129	0.8625
219	KAA	0.515152	0.755556
220	DZD	0.513274	0.886076
221	ZAS	0.511905	0.746835
222	A3N	0.511628	0.766234
223	IMO	0.511628	0.878378
224	JSQ	0.51087	0.896104
225	SAI	0.51087	0.759494
226	HFD	0.51087	0.896104
227	SAH	0.51087	0.769231
228	ZID	0.508475	0.92
229	2AM	0.506024	0.891892
230	6MZ	0.505747	0.88
231	GJV	0.505747	0.710843
232	S4M	0.505747	0.651685
233	V3L	0.505376	0.945205
234	YSA	0.504854	0.781609
235	AMP NAD	0.504425	0.932432
236	J4G	0.5	0.921053
237	EAD	0.5	0.875
238	NEC	0.5	0.75
239	A3G	0.5	0.802632
240	DSH	0.5	0.707317
241	EEM	0.5	0.714286
242	MAO	0.5	0.741176
243	NDE	0.495935	0.907895
244	P1H	0.495935	0.853659
245	8PZ	0.495146	0.802326
246	ARU	0.494949	0.817073
247	2SA	0.494737	0.933333
248	O02	0.494624	0.873418
249	CUU	0.494505	0.918919
250	C2R	0.493976	0.905405
251	NAJ PZO	0.491379	0.85
252	KOY	0.490741	0.828947
253	B1U	0.490385	0.73913
254	NA7	0.49	0.907895
255	S7M	0.489583	0.714286
256	SMM	0.489583	0.709302
257	V47	0.489583	0.810811
258	SAM	0.489362	0.714286
259	3AT	0.489362	0.918919
260	OVE	0.488372	0.857143
261	NWQ	0.488095	0.743243
262	5AD	0.486842	0.726027
263	4YB	0.485981	0.784091
264	NO7	0.484536	0.883117
265	A5D	0.483871	0.766234
266	N5O	0.482759	0.766234
267	7C5	0.481132	0.820513
268	K3K	0.480769	0.782051
269	AV2	0.479167	0.868421
270	DAT	0.478261	0.857143
271	NDC	0.47619	0.873418
272	AMZ	0.47619	0.891892
273	FB0	0.47619	0.786517
274	QXG	0.475248	0.758621
275	NAJ PYZ	0.475	0.809524
276	QXP	0.474747	0.767442
277	AVV	0.474747	0.873418
278	DTP	0.473684	0.857143
279	A3S	0.472527	0.813333
280	A7D	0.472527	0.75641
281	N5A	0.47191	0.74026
282	K3E	0.471698	0.772152
283	38V	0.471074	0.864198
284	0UM	0.47	0.722892
285	NJP	0.469565	0.921053
286	AAT	0.46875	0.690476
287	WSA	0.468468	0.790698
288	MHZ	0.467391	0.681818
289	71V	0.466667	0.860759
290	4TA	0.465517	0.809524
291	0WD	0.465517	0.897436
292	62X	0.465347	0.689655
293	GGZ	0.464646	0.804878
294	6C6	0.463158	0.835443
295	Y3J	0.4625	0.706667
296	A3T	0.462366	0.824324
297	LQJ	0.462264	0.893333
298	7D7	0.461538	0.723684
299	K15	0.460784	0.705882
300	GEK	0.46	0.7625
301	6IA	0.458333	0.795181
302	ODP	0.456897	0.886076
303	R2V	0.456311	0.767442
304	649	0.455357	0.747253
305	NPW	0.452174	0.864198
306	NDP	0.452174	0.897436
307	K2R	0.451923	0.881579
308	SXZ	0.451923	0.73494
309	PGS	0.451613	0.8375
310	8Q2	0.451327	0.775281
311	N6P	0.45098	0.864865
312	D5M	0.449438	0.831169
313	DA	0.449438	0.831169
314	NZQ	0.448276	0.886076
315	TXP	0.448276	0.897436
316	NIA	0.448276	0.780488
317	KB1	0.447619	0.722892
318	PO4 PO4 A A A A PO4	0.446602	0.878378
319	A6D	0.446602	0.705882
320	FDA	0.446154	0.813953
321	FAI	0.444444	0.891892
322	FNK	0.444444	0.786517
323	AAM	0.444444	0.917808
324	NX8	0.443299	0.719512
325	6FA	0.442748	0.843373
326	7DD	0.44086	0.931507
327	RGT	0.439252	0.933333
328	NVA 2AD	0.4375	0.7625
329	OZP	0.4375	0.753086
330	FAD	0.43609	0.853659
331	FAS	0.43609	0.853659
332	SFD	0.43609	0.736842
333	KY2	0.435644	0.694118
334	K2W	0.435185	0.722892
335	KYE	0.435185	0.717647
336	AIR	0.433735	0.851351
337	KH3	0.432432	0.697674
338	KXW	0.432432	0.731707
339	Z5A	0.432	0.781609
340	2VA	0.431579	0.802632
341	6K6	0.431373	0.88
342	V1N	0.431193	0.918919
343	K38	0.429907	0.759494
344	P5F	0.429577	0.825581
345	DDS	0.428571	0.831169
346	JLN	0.428571	0.891892
347	NA0	0.428571	0.907895
348	XNP	0.428571	0.851852
349	KYB	0.427184	0.694118
350	NWZ	0.427083	0.707317
351	7DT	0.427083	0.931507
352	ETB	0.42623	0.813953
353	DCA	0.42623	0.804598
354	Q34	0.426087	0.697674
355	9JJ	0.425532	0.864198
356	O05	0.424528	0.802326
357	NAP	0.424	0.92
358	8BR	0.423913	0.858974
359	62F	0.423358	0.841463
360	K2H	0.423077	0.7375
361	APU	0.422414	0.871795
362	101	0.422222	0.831169
363	K3H	0.422018	0.731707
364	3AD	0.421687	0.783784
365	D3Y	0.421569	0.792208
366	KY5	0.420561	0.707317
367	TM1	0.420561	0.755814
368	FAY	0.42029	0.864198
369	0T1	0.419355	0.804598
370	COA	0.419355	0.804598
371	NAD BBN	0.419118	0.843373
372	GP3	0.418367	0.897436
373	VRT	0.418367	0.772152
374	SO8	0.418367	0.792208
375	SLU	0.418033	0.772727
376	N01	0.418033	0.906667
377	7RP	0.417582	0.876712
378	S8M	0.417476	0.740741
379	CMX	0.417323	0.825581
380	SCO	0.417323	0.825581
381	RFL	0.417266	0.823529
382	Q2P	0.416667	0.697674
383	NHD	0.416667	0.906667
384	HZ2	0.415929	0.756098
385	K2K	0.415094	0.719512
386	3NZ	0.415094	0.78481
387	GDP	0.414141	0.896104
388	FCX	0.414062	0.797753
389	KL2	0.413793	0.792208
390	Q2M	0.413793	0.714286
391	F0P	0.413793	0.753086
392	F2N	0.413793	0.795455
393	NAD CJ3	0.413043	0.813953
394	7RA	0.413043	0.905405
395	AS	0.413043	0.790123
396	U4Y	0.412281	0.7625
397	GCP	0.411765	0.873418
398	PUA	0.41129	0.8625
399	ACK	0.411111	0.837838
400	QQY	0.411111	0.794872
401	ANZ	0.410714	0.759036
402	GNH	0.41	0.884615
403	CAO	0.409449	0.777778
404	TAP	0.409449	0.860759
405	1DG	0.409449	0.897436
406	COS	0.409449	0.786517
407	AMX	0.409449	0.813953
408	30N	0.409449	0.736842
409	DG1	0.409449	0.897436
410	EU9	0.408696	0.707865
411	HY8	0.408696	0.756098
412	128	0.408696	0.758621
413	EO7	0.408602	0.770115
414	9BG	0.408333	0.873418
415	GNP	0.407767	0.873418
416	9GM	0.407767	0.873418
417	CC5	0.407407	0.794521
418	PLP AAD	0.406504	0.717391
419	G	0.40625	0.883117
420	5GP	0.40625	0.883117
421	OK8	0.405941	0.881579
422	N37	0.405172	0.759494
423	NMN AMP PO4	0.404959	0.871795
424	MCD	0.40458	0.806818
425	OXK	0.40458	0.806818
426	2BA	0.404255	0.890411
427	CMP	0.404255	0.876712
428	12D	0.403509	0.767442
429	Q2V	0.403361	0.722892
430	FAM	0.403101	0.786517
431	ACO	0.403101	0.777778
432	GTP	0.401961	0.896104
433	GMV	0.401961	0.873418
434	KY8	0.401869	0.710843
435	CMC	0.401515	0.806818
436	26A	0.4	0.74359
437	QQX	0.4	0.78481
438	HAX	0.4	0.786517

Similar Ligands (3D)

Ligand no: 1; Ligand: ADP; Similar ligands found: 65

No:	Ligand	Similarity coefficient
1	BMQ	1.0000
2	ADP ALF	0.9881
3	ADP AF3	0.9881
4	ADP VO4	0.9881
5	DGI	0.9763
6	GDP MG	0.9684
7	GDP BEF	0.9644
8	ALF GDP	0.9644
9	GDP ALF	0.9644
10	BEF GDP	0.9610
11	GDP AF3	0.9610
12	NYZ	0.9560
13	M7G	0.9527
14	GP2	0.9485
15	UDP	0.9410
16	G8D	0.9364
17	TYD	0.9340
18	CDP	0.9333
19	GCQ	0.9290
20	8GD	0.9252
21	CDP MG	0.9246
22	DUD	0.9233
23	YYY	0.9230
24	D4D	0.9127
25	KB7	0.9099
26	DUN	0.9081
27	TBD	0.9046
28	IMP	0.9020
29	IRP	0.8992
30	MGT	0.8986
31	FMP	0.8980
32	UDP UDP	0.8979
33	G3D	0.8938
34	UC5	0.8921
35	ALF 5GP	0.8902
36	7XL	0.8868
37	GTP MG	0.8843
38	XMP	0.8838
39	IMU	0.8829
40	MOD	0.8822
41	C8M	0.8795
42	A8M	0.8784
43	8OP	0.8777
44	DG	0.8750
45	DGP	0.8750
46	MSP	0.8735
47	G7M	0.8734
48	6MA	0.8734
49	6CG	0.8732
50	PFU	0.8701
51	FZT	0.8697
52	DBG	0.8693
53	DGT	0.8685
54	FZQ	0.8683
55	MZP	0.8680
56	93A	0.8679
57	S3N	0.8673
58	0RC	0.8661
59	TKW	0.8651
60	5FU	0.8637
61	FNU	0.8616
62	FZK	0.8607
63	UTP	0.8603
64	UP6	0.8572
65	NMN	0.8537

Ligand no: 2; Ligand: ATP; Similar ligands found: 41

No:	Ligand	Similarity coefficient
1	ADP AF3	0.9964
2	ADP ALF	0.9801
3	ADP VO4	0.9704
4	BEF GDP	0.9696
5	GDP ALF	0.9646
6	GDP AF3	0.9633
7	GDP BEF	0.9621
8	ALF GDP	0.9621
9	DBG	0.9581
10	CTP	0.9340
11	UTP	0.9337
12	GDP MG	0.9246
13	DGT	0.9177
14	DCP	0.9141
15	DCP MG	0.9114
16	8DG	0.9051
17	MGT	0.9049
18	6U4	0.8990
19	2KH	0.8972
20	MSP	0.8951
21	TTP	0.8917
22	MOD	0.8909
23	8GT	0.8879
24	G2P	0.8852
25	DGI	0.8847
26	2TM	0.8819
27	L3U	0.8814
28	M7G	0.8804
29	GP2	0.8802
30	DUT	0.8788
31	UNP	0.8786
32	Y9Z	0.8773
33	F6G	0.8769
34	DUP	0.8755
35	GH3	0.8730
36	D3T	0.8684
37	0RC	0.8650
38	BUP	0.8621
39	DUT MG	0.8599
40	UDP	0.8570
41	TYR AMP	0.8561

Ligand no: 3; Ligand: KG4; Similar ligands found: 17

No:	Ligand	Similarity coefficient
1	GDP MG	0.9232
2	DGI	0.9147
3	M7G	0.9110
4	GP2	0.9052
5	IMP	0.9027
6	FMP	0.8968
7	IDP	0.8888
8	IRP	0.8804
9	IMU	0.8804
10	DG	0.8754
11	DGP	0.8733
12	6MA	0.8731
13	8GD	0.8721
14	XMP	0.8699
15	8GM	0.8657
16	8OP	0.8624
17	6CG	0.8616

Similar Binding Sites (Proteins are less than 50% similar to leader)

Pocket No.: 1; Query (leader) PDB : 6N9A; Ligand: ATP; Similar sites found with APoc: 1

This union binding pocket(no: 1) in the query (biounit: 6n9a.bio1) has 26 residues
No:	Leader PDB	Ligand	Sequence Similarity
1	2AWN	ADP	7.40741
2	1HTW	ADP	50

Pocket No.: 2; Query (leader) PDB : 6N9A; Ligand: ATP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 2) in the query (biounit: 6n9a.bio1) has 26 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 3; Query (leader) PDB : 6N9A; Ligand: KG4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 3) in the query (biounit: 6n9a.bio1) has 21 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 4; Query (leader) PDB : 6N9A; Ligand: KG4; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 4) in the query (biounit: 6n9a.bio1) has 21 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 5; Query (leader) PDB : 6N9A; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 5) in the query (biounit: 6n9a.bio1) has 4 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 6; Query (leader) PDB : 6N9A; Ligand: ADP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.

This union binding pocket(no: 6) in the query (biounit: 6n9a.bio1) has 4 residues
No:	Leader PDB	Ligand	Sequence Similarity

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