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Receptor

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

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
ACP	A:998;	Valid;	none;	submit data	505.208	C11 H18 N5 O12 P3	c1nc(...
ACT	A:995; B:994;	Invalid; Invalid;	none; 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(...
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: ACP; Similar ligands found: 424

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	ACP	1	1
2	ACQ	0.866667	1
3	A2D	0.857143	0.945205
4	6YZ	0.833333	1
5	BA3	0.833333	0.945205
6	B4P	0.821918	0.945205
7	AP5	0.821918	0.945205
8	ADP	0.821918	0.972222
9	AT4	0.810811	0.933333
10	AN2	0.810811	0.958904
11	A12	0.808219	0.986301
12	AP2	0.808219	0.986301
13	M33	0.8	0.932432
14	HEJ	0.789474	0.972222
15	ATP	0.789474	0.972222
16	AR6	0.779221	0.945205
17	5FA	0.779221	0.972222
18	APR	0.779221	0.945205
19	AQP	0.779221	0.972222
20	AGS	0.769231	0.921053
21	AD9	0.769231	0.945946
22	AMP	0.763889	0.944444
23	A	0.763889	0.944444
24	APC	0.75641	0.986301
25	ADX	0.753247	0.851852
26	CA0	0.753247	0.92
27	ANP	0.75	0.945946
28	KG4	0.74359	0.92
29	50T	0.74359	0.932432
30	PRX	0.734177	0.87013
31	ABM	0.733333	0.893333
32	45A	0.733333	0.893333
33	ATF	0.731707	0.933333
34	AMP MG	0.72973	0.90411
35	HQG	0.714286	0.958904
36	SRA	0.706667	0.894737
37	A22	0.705882	0.958904
38	RBY	0.703704	0.959459
39	ADV	0.703704	0.959459
40	5AL	0.698795	0.906667
41	8LE	0.698795	0.871795
42	ADP BEF	0.696203	0.917808
43	ADP MG	0.696203	0.917808
44	A3R	0.689655	0.909091
45	ADQ	0.689655	0.92
46	A1R	0.689655	0.909091
47	AU1	0.6875	0.945946
48	T99	0.686747	0.933333
49	TAT	0.686747	0.933333
50	APC MG	0.682927	0.918919
51	SRP	0.682353	0.907895
52	8LH	0.682353	0.883117
53	JNT	0.681818	0.945946
54	OAD	0.674157	0.92
55	9X8	0.674157	0.896104
56	4TC	0.673469	0.922078
57	4AD	0.670455	0.921053
58	AMO	0.670455	0.933333
59	8LQ	0.666667	0.907895
60	QA7	0.666667	0.871795
61	00A	0.662921	0.860759
62	ADP PO3	0.662651	0.917808
63	ATP MG	0.662651	0.917808
64	3OD	0.659341	0.92
65	BIS	0.659341	0.909091
66	OOB	0.659091	0.906667
67	5SV	0.659091	0.82716
68	25A	0.659091	0.945205
69	8QN	0.659091	0.906667
70	OZV	0.659091	0.945205
71	BEF ADP	0.654762	0.893333
72	SON	0.654321	0.933333
73	25L	0.652174	0.958904
74	PAJ	0.651685	0.8625
75	AHX	0.644444	0.897436
76	DLL	0.644444	0.906667
77	TXA	0.641304	0.907895
78	V2G	0.639535	0.897436
79	KMQ	0.638298	0.907895
80	3UK	0.637363	0.894737
81	VO4 ADP	0.632184	0.92
82	ANP MG	0.632184	0.906667
83	ALF ADP	0.632184	0.848101
84	B5V	0.630435	0.883117
85	PR8	0.630435	0.851852
86	LAD	0.630435	0.8625
87	WAQ	0.630435	0.884615
88	MAP	0.629214	0.921053
89	LMS	0.628205	0.807229
90	GAP	0.627907	0.87013
91	ME8	0.623656	0.841463
92	1ZZ	0.623656	0.819277
93	PTJ	0.623656	0.873418
94	NB8	0.623656	0.897436
95	FYA	0.623656	0.906667
96	UP5	0.62	0.896104
97	G3A	0.618557	0.897436
98	AFH	0.612245	0.886076
99	G5P	0.612245	0.897436
100	9SN	0.610526	0.85
101	DQV	0.606061	0.932432
102	GTA	0.606061	0.864198
103	9ZA	0.604396	0.884615
104	9ZD	0.604396	0.884615
105	B5M	0.604167	0.871795
106	FA5	0.604167	0.907895
107	B5Y	0.604167	0.871795
108	TXD	0.60396	0.884615
109	XAH	0.597938	0.841463
110	RAB	0.597222	0.821918
111	ADN	0.597222	0.821918
112	XYA	0.597222	0.821918
113	GA7	0.59596	0.907895
114	48N	0.594059	0.897436
115	DAL AMP	0.593407	0.881579
116	2A5	0.593023	0.92
117	AOC	0.592593	0.8
118	4UV	0.591837	0.871795
119	DND	0.588235	0.907895
120	NAI	0.588235	0.884615
121	6V0	0.588235	0.873418
122	NAX	0.588235	0.875
123	PAP	0.586207	0.958333
124	ATR	0.586207	0.944444
125	ADP BMA	0.585106	0.894737
126	LAQ	0.584158	0.819277
127	5AS	0.583333	0.761364
128	TXE	0.582524	0.884615
129	OMR	0.582524	0.831325
130	5N5	0.581081	0.797297
131	4UU	0.58	0.871795
132	7D3	0.578313	0.881579
133	AP0	0.576923	0.873418
134	L3W	0.576923	0.907895
135	A4D	0.573333	0.797297
136	5CD	0.573333	0.783784
137	JB6	0.572917	0.884615
138	4UW	0.572816	0.839506
139	A4P	0.571429	0.823529
140	CNA	0.570093	0.907895
141	ITT	0.569767	0.917808
142	7D4	0.569767	0.881579
143	A2R	0.565217	0.958904
144	M2T	0.564103	0.716049
145	YLP	0.563107	0.821429
146	O02	0.561798	0.947368
147	T5A	0.560748	0.843373
148	ADJ	0.560748	0.831325
149	139	0.560748	0.851852
150	TAD	0.558824	0.910256
151	ATP A A A	0.555556	0.905405
152	ATP A	0.555556	0.905405
153	A3P	0.552941	0.944444
154	TYM	0.552381	0.907895
155	IOT	0.551402	0.833333
156	EP4	0.551282	0.734177
157	MYR AMP	0.55102	0.797619
158	F2R	0.550459	0.865854
159	7D5	0.55	0.855263
160	80F	0.54955	0.843373
161	A3D	0.54955	0.894737
162	GCP	0.548387	0.922078
163	YLC	0.54717	0.841463
164	YLB	0.54717	0.821429
165	UPA	0.54717	0.884615
166	COD	0.545455	0.813953
167	H1Q	0.545455	0.88
168	NAD	0.545455	0.906667
169	JSQ	0.544444	0.921053
170	G5A	0.544444	0.781609
171	HFD	0.544444	0.921053
172	DTA	0.544304	0.766234
173	3DH	0.54321	0.753247
174	DZD	0.540541	0.910256
175	AHZ	0.538462	0.797619
176	MTA	0.5375	0.753247
177	3AM	0.536585	0.90411
178	A2P	0.534884	0.930556
179	AR6 AR6	0.533981	0.893333
180	PPS	0.532609	0.851852
181	6AD	0.532609	0.886076
182	YLA	0.53211	0.821429
183	AMP DBH	0.529412	0.87013
184	AYB	0.527273	0.811765
185	A5A	0.526882	0.788235
186	TSB	0.526316	0.8
187	6RE	0.52381	0.7625
188	S4M	0.523256	0.670455
189	38V	0.521368	0.911392
190	SSA	0.521277	0.802326
191	NA7	0.520408	0.959459
192	7MD	0.519231	0.864198
193	ARG AMP	0.519231	0.831325
194	LPA AMP	0.518868	0.797619
195	BTX	0.517857	0.843373
196	NAE	0.517241	0.871795
197	52H	0.515789	0.761364
198	VMS	0.515789	0.770115
199	NO7	0.515789	0.907895
200	54H	0.515789	0.770115
201	BT5	0.513274	0.833333
202	NAQ	0.512821	0.85
203	ZAS	0.511905	0.746835
204	A3N	0.511628	0.766234
205	IMO	0.511628	0.90411
206	J7C	0.511628	0.772152
207	CUU	0.511111	0.972222
208	AV2	0.510638	0.893333
209	53H	0.510417	0.761364
210	5CA	0.510417	0.802326
211	8X1	0.510417	0.755556
212	ARU	0.510204	0.839506
213	AF3 ADP 3PG	0.509259	0.839506
214	ALF ADP 3PG	0.509259	0.839506
215	M24	0.508621	0.829268
216	ZID	0.508475	0.894737
217	2AM	0.506024	0.917808
218	6MZ	0.505747	0.905405
219	V3L	0.505376	0.945205
220	3AT	0.505376	0.972222
221	AVV	0.505155	0.897436
222	NAD TDB	0.504587	0.893333
223	NAD IBO	0.504587	0.893333
224	DSZ	0.5	0.802326
225	EAD	0.5	0.851852
226	MAO	0.5	0.761905
227	NSS	0.5	0.802326
228	P5A	0.5	0.747253
229	DSH	0.5	0.728395
230	LSS	0.5	0.764045
231	YLY	0.495726	0.811765
232	9K8	0.49505	0.698925
233	NVA LMS	0.494949	0.755556
234	DAT	0.494505	0.906667
235	5X8	0.494505	0.766234
236	NWW	0.493671	0.739726
237	D4F	0.491525	0.819277
238	AMP NAD	0.491228	0.881579
239	7MC	0.490909	0.843373
240	LEU LMS	0.49	0.733333
241	SMM	0.489583	0.689655
242	DTP	0.489362	0.906667
243	SAM	0.489362	0.694118
244	7DD	0.488889	0.958333
245	GJV	0.488636	0.753086
246	OVE	0.488372	0.881579
247	5AD	0.486842	0.726027
248	GSU	0.485149	0.781609
249	KAA	0.485149	0.755556
250	P1H	0.483871	0.831325
251	NDE	0.483871	0.907895
252	N0B	0.483333	0.821429
253	A3G	0.482759	0.802632
254	O05	0.480392	0.86747
255	NAJ PZO	0.478632	0.82716
256	SFG	0.478261	0.753247
257	4TA	0.478261	0.809524
258	NDC	0.47619	0.85
259	YSA	0.47619	0.781609
260	FB0	0.47619	0.827586
261	7DT	0.473118	0.958333
262	A7D	0.472527	0.779221
263	J4G	0.470588	0.921053
264	NJP	0.469565	0.921053
265	FDA	0.46875	0.835294
266	SA8	0.468085	0.710843
267	A5D	0.468085	0.766234
268	MHZ	0.467391	0.701149
269	K3K	0.466667	0.782051
270	8PZ	0.466667	0.802326
271	71V	0.466667	0.884615
272	0WD	0.465517	0.897436
273	6FA	0.465116	0.843373
274	GGZ	0.464646	0.804878
275	SAI	0.463158	0.7375
276	SAH	0.463158	0.746835
277	6C6	0.463158	0.883117
278	NAJ PYZ	0.46281	0.788235
279	Y3J	0.4625	0.706667
280	B1U	0.462264	0.72043
281	LQJ	0.462264	0.893333
282	7D7	0.461538	0.723684
283	TXP	0.46087	0.897436
284	PO4 PO4 A A A A PO4	0.460784	0.878378
285	S7M	0.459184	0.694118
286	6IA	0.458333	0.839506
287	DDS	0.458333	0.855263
288	FAD	0.458015	0.853659
289	SFD	0.458015	0.736842
290	FAS	0.458015	0.853659
291	K3E	0.457944	0.772152
292	ODP	0.456897	0.886076
293	A3S	0.456522	0.813333
294	7C5	0.453704	0.797468
295	AAT	0.453608	0.710843
296	EEM	0.453608	0.694118
297	RGT	0.45283	0.933333
298	NPW	0.452174	0.8875
299	NDP	0.452174	0.897436
300	FAY	0.451852	0.864198
301	PGS	0.451613	0.860759
302	KOY	0.45045	0.782051
303	D5M	0.449438	0.88
304	DA	0.449438	0.88
305	NEC	0.449438	0.727273
306	2SA	0.44898	0.933333
307	NIA	0.448276	0.802469
308	NZQ	0.448276	0.910256
309	A3T	0.446809	0.8
310	128	0.446429	0.758621
311	6K6	0.445545	0.905405
312	QXP	0.445545	0.767442
313	GEK	0.445545	0.740741
314	4YB	0.445455	0.764045
315	62F	0.444444	0.864198
316	FNK	0.444444	0.806818
317	V47	0.444444	0.763158
318	AAM	0.444444	0.944444
319	Z5A	0.443548	0.761364
320	WSA	0.442478	0.790698
321	AMZ	0.44186	0.891892
322	C2R	0.44186	0.88
323	PLP AAD	0.441667	0.717391
324	12D	0.441441	0.767442
325	XNP	0.440678	0.851852
326	RFL	0.437956	0.823529
327	62X	0.436893	0.670455
328	N6P	0.436893	0.890411
329	NWQ	0.436782	0.72
330	AIR	0.433735	0.876712
331	N5O	0.433333	0.766234
332	GP3	0.43299	0.897436
333	A6D	0.432692	0.705882
334	QXG	0.432692	0.758621
335	V1N	0.431193	0.893333
336	649	0.429825	0.747253
337	R2V	0.428571	0.767442
338	NA0	0.428571	0.907895
339	GP2	0.428571	0.910256
340	GDP	0.428571	0.896104
341	0UM	0.427184	0.702381
342	KYB	0.427184	0.73494
343	DCA	0.42623	0.825581
344	ETB	0.42623	0.835294
345	8Q2	0.426087	0.775281
346	9JJ	0.425532	0.841463
347	GNH	0.424242	0.884615
348	NAP	0.424	0.92
349	N5A	0.423913	0.74026
350	K2H	0.423077	0.7375
351	PUA	0.422764	0.8625
352	APU	0.422414	0.871795
353	101	0.422222	0.855263
354	K2W	0.422018	0.743902
355	3AD	0.421687	0.808219
356	KY2	0.421569	0.73494
357	FA9	0.42069	0.865854
358	TAP	0.420635	0.884615
359	TM1	0.420561	0.755814
360	P5F	0.41958	0.825581
361	0T1	0.419355	0.825581
362	COA	0.419355	0.825581
363	K15	0.419048	0.686047
364	NYZ	0.418367	0.910256
365	7RP	0.417582	0.902778
366	S8M	0.417476	0.7625
367	NHD	0.416667	0.881579
368	K38	0.416667	0.759494
369	GTP	0.415842	0.896104
370	K2K	0.415094	0.740741
371	FAJ	0.414966	0.833333
372	FCX	0.414062	0.797753
373	KL2	0.413793	0.815789
374	F2N	0.413793	0.816092
375	Q34	0.413793	0.678161
376	7RA	0.413043	0.931507
377	AS	0.413043	0.835443
378	G1R	0.411765	0.884615
379	K2R	0.411215	0.881579
380	SXZ	0.411215	0.714286
381	QQY	0.411111	0.794872
382	ACK	0.411111	0.837838
383	DZ4	0.41	0.883117
384	30N	0.409449	0.755319
385	1DG	0.409449	0.897436
386	DG1	0.409449	0.897436
387	J7V	0.409449	0.813953
388	AMX	0.409449	0.835294
389	CAO	0.409449	0.797753
390	COS	0.409449	0.806818
391	K3H	0.409091	0.731707
392	KYE	0.409091	0.717647
393	NAD BBN	0.408759	0.821429
394	8BR	0.408602	0.883117
395	EO7	0.408602	0.770115
396	9BG	0.408333	0.873418
397	NVA 2AD	0.408163	0.7625
398	9GM	0.407767	0.873418
399	D3Y	0.407767	0.792208
400	GSP	0.407767	0.851852
401	G2P	0.407767	0.910256
402	GNP	0.407767	0.873418
403	KY5	0.407407	0.728395
404	CC5	0.407407	0.819444
405	KB1	0.407407	0.702381
406	N01	0.406504	0.881579
407	SCO	0.40625	0.825581
408	CMX	0.40625	0.825581
409	HDV	0.405941	0.87013
410	Q2P	0.404959	0.678161
411	2BA	0.404255	0.890411
412	CMP	0.404255	0.876712
413	ACO	0.403101	0.797753
414	FAM	0.403101	0.806818
415	NAD CJ3	0.402878	0.793103
416	2VA	0.402062	0.779221
417	KY8	0.401869	0.731707
418	3NZ	0.401869	0.78481
419	CZF	0.4	0.906667
420	HAX	0.4	0.806818
421	QQX	0.4	0.78481
422	OZP	0.4	0.731707
423	26A	0.4	0.74359
424	NX8	0.4	0.719512

Ligand no: 2; 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

Similar Ligands (3D)

Ligand no: 1; Ligand: ACP; Similar ligands found: 29

No:	Ligand	Similarity coefficient
1	ADP ALF	0.9672
2	ALF GDP	0.9574
3	GDP ALF	0.9543
4	GDP BEF	0.9527
5	ADP AF3	0.9456
6	GDP AF3	0.9455
7	BEF GDP	0.9450
8	DBG	0.9389
9	UTP	0.9261
10	GDP MG	0.9218
11	MGT	0.9160
12	DGT	0.9114
13	MGP	0.9094
14	MGO	0.9077
15	TTP	0.9066
16	CTP	0.9009
17	Y9Z	0.9008
18	ADP VO4	0.8876
19	DCP	0.8847
20	GAV	0.8811
21	UNP	0.8752
22	2KH	0.8740
23	GH3	0.8712
24	DGI	0.8664
25	MOD	0.8652
26	IDP	0.8650
27	DUT	0.8592
28	M7G	0.8562
29	DUP	0.8558

Ligand no: 2; 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

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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