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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
1I59	1.8 Å	EC: 2.7.3.-	STRUCTURE OF THE HISTIDINE KINASE CHEA ATP-BINDING DOMAIN IN COMPLEX WITH ADPNP AND MAGENSIUM	THERMOTOGA MARITIMA	BETA-ALPHA SANDWICH SIGNALING PROTEIN TRANSFERASE
Ref.:	NUCLEOTIDE BINDING BY THE HISTIDINE KINASE CHEA. NAT.STRUCT.BIOL. V. 8 353 2001

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
ACT	A:995;	Invalid;	none;	submit data	59.044	C2 H3 O2	CC(=O...
ADP	B:999;	Valid;	none;	submit data	427.201	C10 H15 N5 O10 P2	c1nc(...
ANP	A:998;	Valid;	none;	submit data	506.196	C10 H17 N6 O12 P3	c1nc(...
MG	A:996;	Part of Protein;	none;	submit data	24.305	Mg	[Mg+2...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
1I58	1.6 Å	EC: 2.7.3.-	STRUCTURE OF THE HISTIDINE KINASE CHEA ATP-BINDING DOMAIN IN COMPLEX WITH ATP ANALOG ADPCP AND MAGNESIUM	THERMOTOGA MARITIMA	BETA-ALPHA SANDWICH SIGNALING PROTEIN TRANSFERASE
Ref.:	NUCLEOTIDE BINDING BY THE HISTIDINE KINASE CHEA. NAT.STRUCT.BIOL. V. 8 353 2001

Members (5)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	1I5A	-	ACP	C11 H18 N5 O12 P3	c1nc(c2c(n....
2	1I58	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
3	1I59	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
4	1I5C	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
5	1I5B	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....

70% Homology Family (5)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	1I5A	-	ACP	C11 H18 N5 O12 P3	c1nc(c2c(n....
2	1I58	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
3	1I59	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
4	1I5C	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
5	1I5B	-	ANP	C10 H17 N6 O12 P3	c1nc(c2c(n....

50% Homology Family (5)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 2 families.
1	1I5A	-	ACP	C11 H18 N5 O12 P3	c1nc(c2c(n....
2	1I58	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
3	1I59	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
4	1I5C	-	ADP	C10 H15 N5 O10 P2	c1nc(c2c(n....
5	1I5B	-	ANP	C10 H17 N6 O12 P3	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: ANP; Similar ligands found: 429

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	ANP	1	1
2	A2D	0.810811	0.945205
3	ADP	0.802632	0.972222
4	AP5	0.802632	0.945205
5	B4P	0.802632	0.945205
6	BA3	0.789474	0.945205
7	AU1	0.782051	1
8	ATP	0.772152	0.972222
9	HEJ	0.772152	0.972222
10	AN2	0.769231	0.986111
11	AT4	0.769231	0.933333
12	AQP	0.7625	0.972222
13	5FA	0.7625	0.972222
14	M33	0.759494	0.932432
15	MAP	0.752941	0.972973
16	ACP	0.75	0.945946
17	APR	0.740741	0.945205
18	AR6	0.740741	0.945205
19	ACQ	0.73494	0.945946
20	AD9	0.731707	0.945946
21	AGS	0.731707	0.921053
22	KG4	0.728395	0.92
23	AMP	0.723684	0.944444
24	A	0.723684	0.944444
25	ATF	0.717647	0.933333
26	CA0	0.716049	0.92
27	ADX	0.716049	0.851852
28	6YZ	0.709302	0.945946
29	50T	0.707317	0.932432
30	PRX	0.698795	0.87013
31	ABM	0.696203	0.893333
32	45A	0.696203	0.893333
33	AMP MG	0.692308	0.90411
34	HQG	0.681818	0.958904
35	A12	0.679012	0.933333
36	AP2	0.679012	0.933333
37	APC	0.678571	0.933333
38	TAT	0.674419	0.933333
39	T99	0.674419	0.933333
40	A22	0.674157	0.958904
41	SRA	0.670886	0.894737
42	SRP	0.670455	0.883117
43	5AL	0.666667	0.906667
44	8LE	0.666667	0.871795
45	ADP BEF	0.662651	0.917808
46	ADP MG	0.662651	0.917808
47	ADQ	0.659341	0.92
48	A1R	0.659341	0.884615
49	A3R	0.659341	0.884615
50	QA7	0.655556	0.871795
51	JNT	0.652174	0.92
52	8LH	0.651685	0.883117
53	3OD	0.648936	0.92
54	BIS	0.648936	0.909091
55	5SV	0.648352	0.82716
56	V2G	0.647727	0.897436
57	9X8	0.645161	0.896104
58	OAD	0.645161	0.92
59	25L	0.642105	0.958904
60	AMO	0.641304	0.907895
61	ANP MG	0.640449	0.958904
62	8LQ	0.637363	0.883117
63	G5P	0.636364	0.897436
64	DLL	0.634409	0.906667
65	00A	0.634409	0.860759
66	AHX	0.634409	0.897436
67	RBY	0.632184	0.907895
68	ATP MG	0.632184	0.917808
69	APC MG	0.632184	0.893333
70	ADV	0.632184	0.907895
71	ADP PO3	0.632184	0.917808
72	NB8	0.631579	0.897436
73	OZV	0.630435	0.945205
74	8QN	0.630435	0.906667
75	OOB	0.630435	0.906667
76	25A	0.630435	0.945205
77	G3A	0.626263	0.897436
78	BEF ADP	0.625	0.893333
79	4AD	0.623656	0.896104
80	PAJ	0.623656	0.8625
81	LAD	0.621053	0.839506
82	ME8	0.614583	0.819277
83	1ZZ	0.614583	0.819277
84	TXA	0.614583	0.907895
85	GTA	0.613861	0.864198
86	9ZA	0.612903	0.909091
87	9ZD	0.612903	0.909091
88	KMQ	0.612245	0.907895
89	3UK	0.610526	0.894737
90	SON	0.604651	0.907895
91	ALF ADP	0.604396	0.848101
92	VO4 ADP	0.604396	0.92
93	WAQ	0.604167	0.860759
94	B5V	0.604167	0.883117
95	PR8	0.604167	0.829268
96	4UV	0.6	0.871795
97	GAP	0.6	0.87013
98	FYA	0.597938	0.881579
99	PTJ	0.597938	0.873418
100	LMS	0.597561	0.829268
101	UP5	0.596154	0.896104
102	FA5	0.59596	0.883117
103	PAP	0.595506	0.958333
104	A4P	0.59434	0.823529
105	XAH	0.59	0.841463
106	AFH	0.588235	0.8625
107	4UU	0.588235	0.871795
108	9SN	0.585859	0.85
109	2A5	0.58427	0.894737
110	T5A	0.583333	0.821429
111	DQV	0.582524	0.932432
112	NAI	0.580952	0.884615
113	B5M	0.58	0.871795
114	B5Y	0.58	0.871795
115	ITT	0.579545	0.917808
116	ATR	0.577778	0.944444
117	OMR	0.575472	0.831325
118	5AS	0.574713	0.781609
119	YLP	0.571429	0.8
120	48N	0.571429	0.873418
121	AP0	0.570093	0.873418
122	4TC	0.570093	0.873418
123	7D3	0.569767	0.881579
124	ADJ	0.568807	0.831325
125	DAL AMP	0.568421	0.881579
126	GNP	0.568421	0.922078
127	9GM	0.568421	0.922078
128	NAX	0.566038	0.851852
129	DND	0.566038	0.907895
130	6V0	0.566038	0.873418
131	4UW	0.566038	0.839506
132	TXD	0.566038	0.884615
133	ADN	0.565789	0.821918
134	XYA	0.565789	0.821918
135	RAB	0.565789	0.821918
136	AOC	0.564706	0.8
137	7D4	0.561798	0.881579
138	ADP BMA	0.561224	0.894737
139	TYM	0.560748	0.883117
140	TXE	0.560748	0.884615
141	GA7	0.557692	0.883117
142	YLC	0.555556	0.819277
143	YLB	0.555556	0.8
144	L3W	0.555556	0.907895
145	139	0.554545	0.851852
146	5N5	0.551282	0.797297
147	JB6	0.55	0.860759
148	LAQ	0.54717	0.819277
149	F2R	0.544643	0.843373
150	MYR AMP	0.544554	0.797619
151	A4D	0.544304	0.797297
152	5CD	0.544304	0.783784
153	80F	0.54386	0.821429
154	7MD	0.542857	0.864198
155	6AD	0.542553	0.886076
156	A2R	0.541667	0.958904
157	UPA	0.541284	0.884615
158	YLA	0.540541	0.8
159	BTX	0.539823	0.821429
160	COD	0.539823	0.793103
161	G5A	0.537634	0.781609
162	HFD	0.537634	0.921053
163	JSQ	0.537634	0.921053
164	CNA	0.535714	0.907895
165	AYB	0.535714	0.790698
166	3DH	0.535714	0.753247
167	BT5	0.535088	0.811765
168	ATP A	0.533981	0.905405
169	ATP A A A	0.533981	0.905405
170	IOT	0.531532	0.811765
171	MTA	0.53012	0.753247
172	3AM	0.529412	0.90411
173	A3P	0.52809	0.944444
174	NAD	0.526316	0.906667
175	PPS	0.526316	0.851852
176	NO7	0.525773	0.907895
177	EP4	0.52439	0.734177
178	7D5	0.52381	0.855263
179	AMP DBH	0.52381	0.87013
180	J7C	0.522727	0.75
181	H1Q	0.521739	0.88
182	A5A	0.520833	0.809524
183	EAD	0.520661	0.851852
184	TSB	0.520408	0.821429
185	AHZ	0.518519	0.797619
186	M2T	0.518072	0.716049
187	DTA	0.518072	0.766234
188	6RE	0.517241	0.740741
189	A3D	0.517241	0.894737
190	YLY	0.516949	0.790698
191	SSA	0.515464	0.802326
192	NA7	0.514852	0.933333
193	AR6 AR6	0.514019	0.893333
194	ARG AMP	0.514019	0.809524
195	7MC	0.513514	0.843373
196	A2P	0.511111	0.930556
197	VMS	0.510204	0.790698
198	54H	0.510204	0.790698
199	52H	0.510204	0.781609
200	TAD	0.509259	0.8625
201	NAQ	0.508333	0.85
202	A3N	0.505618	0.766234
203	CUU	0.505376	0.945205
204	AV2	0.505155	0.893333
205	53H	0.50505	0.781609
206	5CA	0.50505	0.802326
207	8X1	0.50505	0.755556
208	ARU	0.504951	0.839506
209	ZID	0.504132	0.894737
210	P1H	0.504	0.831325
211	AVV	0.5	0.873418
212	6MZ	0.5	0.905405
213	NAE	0.5	0.871795
214	3AT	0.5	0.945205
215	P5A	0.495146	0.747253
216	NSS	0.49505	0.802326
217	LSS	0.49505	0.764045
218	DSZ	0.49505	0.802326
219	N0B	0.491803	0.8
220	38V	0.491803	0.864198
221	ALF ADP 3PG	0.491071	0.817073
222	AF3 ADP 3PG	0.491071	0.817073
223	NVA LMS	0.490196	0.755556
224	O02	0.489583	0.922078
225	DAT	0.489362	0.881579
226	IMO	0.488889	0.90411
227	ZAS	0.488636	0.792208
228	FDA	0.488372	0.813953
229	NWW	0.487805	0.739726
230	D4F	0.487603	0.819277
231	NAJ PZO	0.487395	0.85
232	4TA	0.487179	0.788235
233	NAD TDB	0.486726	0.893333
234	NAD IBO	0.486726	0.893333
235	LPA AMP	0.486486	0.797619
236	DTP	0.484536	0.881579
237	V3L	0.484536	0.945205
238	GJV	0.483516	0.731707
239	S4M	0.483516	0.651685
240	DZD	0.483051	0.8625
241	2AM	0.482759	0.917808
242	5AD	0.481013	0.726027
243	KAA	0.480769	0.755556
244	GSU	0.480769	0.781609
245	NDE	0.480315	0.907895
246	M24	0.479339	0.851852
247	MAO	0.478261	0.761905
248	DSH	0.477778	0.707317
249	NEC	0.477778	0.727273
250	FAD	0.477273	0.831325
251	FAS	0.477273	0.831325
252	RGT	0.476636	0.933333
253	9K8	0.47619	0.698925
254	0WD	0.474576	0.897436
255	FNK	0.474074	0.786517
256	5X8	0.473684	0.74359
257	6FA	0.473282	0.821429
258	NDC	0.472868	0.85
259	FB0	0.472868	0.786517
260	YSA	0.472222	0.781609
261	LEU LMS	0.471154	0.733333
262	7DD	0.468085	0.958333
263	OVE	0.466667	0.881579
264	NWQ	0.465909	0.72
265	DZ4	0.464646	0.907895
266	MHZ	0.463158	0.701149
267	8PZ	0.462963	0.802326
268	AMP NAD	0.462185	0.881579
269	A3G	0.461538	0.779221
270	N5O	0.461538	0.74359
271	NAJ PYZ	0.459677	0.809524
272	6C6	0.459184	0.858974
273	B1U	0.458716	0.758242
274	LQJ	0.458716	0.893333
275	SFG	0.458333	0.730769
276	7D7	0.45679	0.723684
277	128	0.45614	0.8
278	SFD	0.455224	0.736842
279	DDS	0.454545	0.855263
280	GDP	0.454545	0.896104
281	6IA	0.454545	0.817073
282	NJP	0.453782	0.921053
283	ODP	0.453782	0.886076
284	7DT	0.453608	0.958333
285	J4G	0.45283	0.896104
286	A7D	0.452632	0.75641
287	Z5A	0.452381	0.802326
288	WSA	0.452174	0.790698
289	N5A	0.451613	0.717949
290	7C5	0.45045	0.797468
291	K3K	0.449541	0.782051
292	FAY	0.449275	0.841463
293	NDP	0.449153	0.897436
294	SA8	0.44898	0.690476
295	A5D	0.44898	0.766234
296	71V	0.446809	0.884615
297	GGZ	0.446602	0.804878
298	RFL	0.446043	0.802326
299	2SA	0.445545	0.907895
300	SAH	0.444444	0.725
301	SAI	0.444444	0.716049
302	GP3	0.444444	0.897436
303	PO4 PO4 A A A A PO4	0.443396	0.878378
304	QXG	0.443396	0.77907
305	4YB	0.442478	0.764045
306	QXP	0.442308	0.788235
307	K3E	0.441441	0.772152
308	S7M	0.441176	0.674419
309	SMM	0.441176	0.670455
310	GTP	0.441176	0.896104
311	V47	0.441176	0.763158
312	Y3J	0.440476	0.706667
313	SAM	0.44	0.674419
314	649	0.439655	0.747253
315	12D	0.438596	0.809524
316	A3S	0.4375	0.789474
317	NPW	0.436975	0.864198
318	GCP	0.436893	0.873418
319	EEM	0.435644	0.674419
320	AAT	0.435644	0.690476
321	GNH	0.435644	0.909091
322	ETB	0.435484	0.813953
323	DCA	0.435484	0.804598
324	KOY	0.434783	0.782051
325	N6P	0.433962	0.890411
326	NZQ	0.433333	0.886076
327	TXP	0.433333	0.897436
328	PGS	0.43299	0.860759
329	APU	0.432203	0.871795
330	PUA	0.432	0.8625
331	62F	0.431655	0.841463
332	F2N	0.431507	0.795455
333	DA	0.430108	0.855263
334	D5M	0.430108	0.855263
335	J7V	0.429688	0.813953
336	0T1	0.428571	0.804598
337	A3T	0.428571	0.8
338	COA	0.428571	0.804598
339	NIA	0.428571	0.848101
340	6K6	0.428571	0.905405
341	P5F	0.427586	0.804598
342	R2V	0.425926	0.788235
343	CZF	0.425743	0.906667
344	NX8	0.425743	0.698795
345	AAM	0.425532	0.944444
346	KYB	0.424528	0.714286
347	0UM	0.424528	0.682353
348	8Q2	0.423729	0.775281
349	G1R	0.423077	0.884615
350	AMZ	0.422222	0.891892
351	C2R	0.422222	0.88
352	QBQ	0.421569	0.883117
353	IDP	0.42	0.894737
354	K2W	0.419643	0.722892
355	KY2	0.419048	0.714286
356	GSP	0.419048	0.851852
357	1DG	0.418605	0.897436
358	COS	0.418605	0.786517
359	CAO	0.418605	0.777778
360	DG1	0.418605	0.897436
361	30N	0.418605	0.736842
362	AMX	0.418605	0.813953
363	KY5	0.418182	0.707317
364	TM1	0.418182	0.797619
365	9BG	0.418033	0.873418
366	A6D	0.416667	0.746988
367	K15	0.416667	0.666667
368	V1N	0.415929	0.893333
369	SCO	0.415385	0.804598
370	CMX	0.415385	0.804598
371	GEK	0.415094	0.719512
372	NHD	0.414634	0.881579
373	XNP	0.414634	0.851852
374	K38	0.414414	0.759494
375	9JJ	0.413793	0.841463
376	AIR	0.413793	0.876712
377	COK	0.413534	0.786517
378	K2K	0.412844	0.719512
379	G2R	0.412844	0.8625
380	KY8	0.412844	0.710843
381	FAM	0.412214	0.786517
382	FCX	0.412214	0.777778
383	ACO	0.412214	0.777778
384	KL2	0.411111	0.815789
385	NAP	0.410853	0.92
386	NWZ	0.41	0.686747
387	CNV FAD	0.409722	0.775281
388	FA9	0.409396	0.843373
389	SXZ	0.409091	0.694118
390	K2R	0.409091	0.857143
391	O05	0.409091	0.823529
392	HAX	0.409091	0.806818
393	TAP	0.407692	0.884615
394	62X	0.407407	0.651685
395	2MC	0.407407	0.752688
396	K2H	0.407407	0.7375
397	GKE	0.40708	0.8625
398	GDD	0.40708	0.8625
399	GDC	0.40708	0.8625
400	KYE	0.40708	0.697674
401	FYN	0.406015	0.804598
402	3KK	0.406015	0.786517
403	NVA 2AD	0.405941	0.740741
404	KXW	0.405172	0.690476
405	PLP AAD	0.404762	0.736264
406	NA0	0.40458	0.907895
407	101	0.404255	0.855263
408	G	0.40404	0.883117
409	5GP	0.40404	0.883117
410	FAJ	0.403974	0.811765
411	HDV	0.403846	0.87013
412	MGP	0.403846	0.8625
413	MCD	0.402985	0.786517
414	OXK	0.402985	0.786517
415	YZS	0.402985	0.714286
416	KGP	0.402985	0.714286
417	SOP	0.402985	0.786517
418	CA6	0.402985	0.714286
419	3AD	0.402299	0.783784
420	S8M	0.401869	0.78481
421	YE1	0.40146	0.795455
422	2VA	0.4	0.779221
423	6G0	0.4	0.8625
424	NMX	0.4	0.782609
425	CO6	0.4	0.786517
426	1VU	0.4	0.777778
427	GMV	0.4	0.873418
428	7RP	0.4	0.902778
429	CMC	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: ANP; Similar ligands found: 33

No:	Ligand	Similarity coefficient
1	ADP AF3	0.9867
2	ADP VO4	0.9840
3	ADP ALF	0.9835
4	BEF GDP	0.9733
5	GDP BEF	0.9732
6	ALF GDP	0.9572
7	DBG	0.9557
8	GDP ALF	0.9557
9	GDP AF3	0.9523
10	UTP	0.9434
11	DGT	0.9413
12	CTP	0.9332
13	UNP	0.9314
14	GDP MG	0.9298
15	8DG	0.9119
16	MGT	0.9080
17	TTP	0.9060
18	DUP	0.9039
19	GH3	0.8961
20	Y9Z	0.8940
21	MGO	0.8925
22	2TM	0.8903
23	2KH	0.8853
24	DUT	0.8825
25	DUT MG	0.8783
26	M7G	0.8756
27	GTP MG	0.8746
28	DCP	0.8734
29	DGI	0.8732
30	ALF 5GP	0.8646
31	RSN	0.8624
32	DCT	0.8623
33	G2P	0.8610

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

Pocket No.: 1; Query (leader) PDB : 1I58; 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: 1) in the query (biounit: 1i58.bio1) has 19 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 1I58; Ligand: ACP; 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: 1i58.bio1) has 23 residues
No:	Leader PDB	Ligand	Sequence Similarity

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