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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
2h59	1.9 Å	EC: 3.5.1.-	SIR2 H116A-DEACETYLATED P53 PEPTIDE-3'-O-ACETYL ADP RIBOSE	THERMOTOGA MARITIMA	ROSSMANN FOLD ZN BINDING DOMAIN HYDROLASE
Ref.:	INSIGHTS INTO THE SIRTUIN MECHANISM FROM TERNARY CO CONTAINING NAD(+) AND ACETYLATED PEPTIDE. STRUCTURE V. 14 1231 2006

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
3OD	B:253;	Valid;	none;	submit data	601.352	C17 H25 N5 O15 P2	CC(=O...
APR	A:252;	Valid;	none;	submit data	559.316	C15 H23 N5 O14 P2	c1nc(...
ZN	A:1001; B:1001;	Part of Protein; Part of Protein;	none; none;	submit data	65.409	Zn	[Zn+2...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
1YC5	1.4 Å	EC: 3.5.1.-	SIR2-P53 PEPTIDE-NICOTINAMIDE	THERMOTOGA MARITIMA	SIR2 SIRTUIN SIR2TM SIRT1 P53 NICOTINAMIDE HYDROLASE
Ref.:	MECHANISM OF SIRTUIN INHIBITION BY NICOTINAMIDE: ALTERING THE NAD(+) COSUBSTRATE SPECIFICITY OF A SIR2 ENZYME. MOL.CELL V. 17 855 2005

Members (5)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 35 families.
1	2H59	-	APR	C15 H23 N5 O14 P2	c1nc(c2c(n....
2	2H4H	-	NAD	C21 H27 N7 O14 P2	c1cc(c[n+]....
3	2H4J	-	OAD	C17 H25 N5 O15 P2	CC(=O)O[C@....
4	2H4F	-	NAD	C21 H27 N7 O14 P2	c1cc(c[n+]....
5	1YC5	ic50 = 1 mM	NCA	C6 H6 N2 O	c1cc(cnc1)....

70% Homology Family (5)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 31 families.
1	2H59	-	APR	C15 H23 N5 O14 P2	c1nc(c2c(n....
2	2H4H	-	NAD	C21 H27 N7 O14 P2	c1cc(c[n+]....
3	2H4J	-	OAD	C17 H25 N5 O15 P2	CC(=O)O[C@....
4	2H4F	-	NAD	C21 H27 N7 O14 P2	c1cc(c[n+]....
5	1YC5	ic50 = 1 mM	NCA	C6 H6 N2 O	c1cc(cnc1)....

50% Homology Family (5)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 20 families.
1	2H59	-	APR	C15 H23 N5 O14 P2	c1nc(c2c(n....
2	2H4H	-	NAD	C21 H27 N7 O14 P2	c1cc(c[n+]....
3	2H4J	-	OAD	C17 H25 N5 O15 P2	CC(=O)O[C@....
4	2H4F	-	NAD	C21 H27 N7 O14 P2	c1cc(c[n+]....
5	1YC5	ic50 = 1 mM	NCA	C6 H6 N2 O	c1cc(cnc1)....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: 3OD; Similar ligands found: 428

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	3OD	1	1
2	OAD	0.782609	1
3	AR6	0.747126	0.972222
4	APR	0.747126	0.972222
5	A2D	0.746988	0.945205
6	9X8	0.726316	0.946667
7	BA3	0.709302	0.945205
8	AP5	0.701149	0.945205
9	B4P	0.701149	0.945205
10	AN2	0.693182	0.932432
11	M33	0.685393	0.958904
12	ADP	0.681818	0.945205
13	AGS	0.681319	0.896104
14	HEJ	0.677778	0.945205
15	ATP	0.677778	0.945205
16	AT4	0.674157	0.907895
17	5FA	0.67033	0.945205
18	AQP	0.67033	0.945205
19	CA0	0.666667	0.972603
20	AD9	0.663043	0.92
21	8LE	0.659574	0.946667
22	ACP	0.659341	0.92
23	KG4	0.659341	0.972603
24	A22	0.649485	0.932432
25	ANP	0.648936	0.92
26	5AL	0.642105	0.986111
27	KMQ	0.640777	0.959459
28	HQG	0.639175	0.958904
29	A1R	0.636364	0.884615
30	ADQ	0.636364	0.945946
31	A3R	0.636364	0.884615
32	PRX	0.634409	0.894737
33	OMR	0.633027	0.9
34	AMP	0.632184	0.917808
35	A	0.632184	0.917808
36	ACQ	0.631579	0.92
37	ADX	0.630435	0.851852
38	45A	0.629214	0.918919
39	ABM	0.629214	0.918919
40	8LH	0.628866	0.959459
41	SRP	0.628866	0.933333
42	50T	0.623656	0.906667
43	PAJ	0.62	0.935065
44	ATF	0.618557	0.907895
45	8LQ	0.616162	0.959459
46	QA7	0.616162	0.946667
47	JNT	0.613861	0.92
48	6YZ	0.612245	0.92
49	DQV	0.611111	0.958904
50	RBY	0.610526	0.933333
51	ADV	0.610526	0.933333
52	8QN	0.61	0.986111
53	OOB	0.61	0.958904
54	AMP MG	0.606742	0.90411
55	AMO	0.60396	0.959459
56	4AD	0.60396	0.946667
57	00A	0.598039	0.909091
58	DLL	0.598039	0.958904
59	A12	0.597826	0.907895
60	AP2	0.597826	0.907895
61	ME8	0.596154	0.8875
62	AU1	0.595745	0.92
63	B5Y	0.59434	0.946667
64	25L	0.590476	0.932432
65	SRA	0.588889	0.87013
66	PR8	0.586538	0.875
67	LAD	0.586538	0.886076
68	48N	0.585586	0.947368
69	ADP BEF	0.585106	0.917808
70	ADP MG	0.585106	0.917808
71	APC	0.583333	0.907895
72	AHX	0.582524	0.897436
73	T99	0.581633	0.907895
74	TAT	0.581633	0.907895
75	PTJ	0.580952	0.922078
76	BIS	0.580952	0.884615
77	TXA	0.580952	0.986301
78	NB8	0.580952	0.922078
79	1ZZ	0.580952	0.8875
80	6V0	0.580357	0.897436
81	DND	0.580357	0.959459
82	TXD	0.580357	0.909091
83	NAI	0.580357	0.909091
84	NAX	0.580357	0.875
85	FA5	0.579439	0.933333
86	B5M	0.579439	0.946667
87	25A	0.578431	0.918919
88	5SV	0.578431	0.85
89	CNA	0.577586	0.933333
90	3UK	0.576923	0.945946
91	V2G	0.575758	0.897436
92	TXE	0.575221	0.909091
93	A2R	0.574257	0.958904
94	F2R	0.57265	0.865854
95	WAQ	0.571429	0.909091
96	B5V	0.571429	0.933333
97	L3W	0.570175	0.933333
98	DAL AMP	0.568627	0.958904
99	MAP	0.568627	0.896104
100	SON	0.568421	0.933333
101	GAP	0.565657	0.92
102	9ZA	0.563107	0.934211
103	OZV	0.563107	0.945205
104	9ZD	0.563107	0.934211
105	APC MG	0.561224	0.893333
106	ATP MG	0.561224	0.917808
107	ADP PO3	0.561224	0.917808
108	AFH	0.558559	0.886076
109	AP0	0.556522	0.897436
110	9SN	0.555556	0.897436
111	BEF ADP	0.555556	0.893333
112	COD	0.554622	0.835294
113	ANP MG	0.554455	0.906667
114	GTA	0.553571	0.8875
115	FYA	0.551402	0.881579
116	G3A	0.54955	0.897436
117	LAQ	0.548673	0.864198
118	XAH	0.545455	0.841463
119	PAP	0.545455	0.931507
120	4UU	0.544643	0.921053
121	G5P	0.544643	0.897436
122	YLP	0.54386	0.865854
123	4UV	0.540541	0.921053
124	ALF ADP	0.539216	0.848101
125	VO4 ADP	0.539216	0.894737
126	4UW	0.53913	0.910256
127	TYM	0.534483	0.933333
128	A3D	0.532787	0.945946
129	NA7	0.53271	0.907895
130	GA7	0.530973	0.907895
131	YLB	0.529915	0.865854
132	YLC	0.529915	0.8875
133	139	0.529412	0.875
134	T5A	0.529412	0.865854
135	ADJ	0.529412	0.853659
136	LMS	0.526882	0.807229
137	UP5	0.525862	0.921053
138	A4P	0.525424	0.823529
139	EAD	0.523438	0.898734
140	FB0	0.522727	0.806818
141	ATP A A A	0.522523	0.905405
142	ATP A	0.522523	0.905405
143	80F	0.520325	0.865854
144	2A5	0.52	0.87013
145	ADP BMA	0.518519	0.92
146	MYR AMP	0.518182	0.864198
147	NAD	0.516393	0.932432
148	NAE	0.515873	0.921053
149	AOC	0.515789	0.8
150	ATR	0.514852	0.917808
151	AYB	0.512397	0.855422
152	RAB	0.511628	0.821918
153	ADN	0.511628	0.821918
154	XYA	0.511628	0.821918
155	5AS	0.510204	0.781609
156	G5A	0.509804	0.781609
157	AHZ	0.508621	0.864198
158	IOT	0.508333	0.833333
159	YLY	0.507937	0.855422
160	P1H	0.507576	0.876543
161	AVV	0.504673	0.873418
162	4TC	0.504202	0.897436
163	UPA	0.504202	0.909091
164	YLA	0.504132	0.843373
165	0WD	0.504065	0.897436
166	7D4	0.5	0.857143
167	PPS	0.5	0.829268
168	NAQ	0.5	0.897436
169	BT5	0.5	0.833333
170	54H	0.5	0.811765
171	ITT	0.5	0.891892
172	VMS	0.5	0.811765
173	A3P	0.5	0.917808
174	NJP	0.495935	0.921053
175	JB6	0.495495	0.860759
176	TSB	0.495327	0.843373
177	A5A	0.495238	0.831325
178	EP4	0.494505	0.75641
179	5CD	0.494382	0.783784
180	A4D	0.494382	0.797297
181	D4F	0.492188	0.864198
182	7MC	0.491667	0.888889
183	LPA AMP	0.491525	0.841463
184	ARG AMP	0.491379	0.831325
185	7MD	0.491379	0.8875
186	7D3	0.489796	0.857143
187	DZD	0.488	0.886076
188	TAD	0.487179	0.886076
189	AMP DBH	0.486957	0.894737
190	52H	0.485981	0.802326
191	6AD	0.485714	0.886076
192	3AM	0.484211	0.878378
193	MTA	0.483871	0.776316
194	5N5	0.483146	0.797297
195	9K8	0.482143	0.755556
196	NVA LMS	0.481818	0.775281
197	8X1	0.481481	0.755556
198	53H	0.481481	0.802326
199	JSQ	0.480769	0.896104
200	HFD	0.480769	0.896104
201	H1Q	0.480392	0.88
202	BTX	0.48	0.821429
203	NAD IBO	0.479339	0.918919
204	NAD TDB	0.479339	0.918919
205	AR6 AR6	0.478632	0.918919
206	6FA	0.478261	0.865854
207	LEU LMS	0.477477	0.772727
208	SSA	0.476636	0.802326
209	3DH	0.473684	0.776316
210	ZID	0.473282	0.92
211	N0B	0.473282	0.843373
212	P5A	0.473214	0.747253
213	M2T	0.473118	0.7375
214	DTA	0.473118	0.766234
215	M24	0.472868	0.875
216	NSS	0.472727	0.802326
217	DSZ	0.472727	0.823529
218	LSS	0.472727	0.784091
219	ODP	0.472	0.886076
220	ALF ADP 3PG	0.471074	0.8625
221	AF3 ADP 3PG	0.471074	0.8625
222	FDA	0.471014	0.835294
223	A2P	0.47	0.90411
224	FNK	0.468531	0.806818
225	ARU	0.468468	0.839506
226	AMP NAD	0.468254	0.932432
227	5CA	0.46789	0.802326
228	NPW	0.467742	0.864198
229	NDP	0.467742	0.897436
230	NDC	0.467153	0.873418
231	ETB	0.465116	0.835294
232	DCA	0.465116	0.825581
233	J7C	0.464646	0.728395
234	NZQ	0.464	0.886076
235	TXP	0.464	0.897436
236	7D5	0.463158	0.831169
237	3AT	0.462264	0.918919
238	FAS	0.460993	0.876543
239	FAD	0.460993	0.876543
240	6RE	0.459184	0.719512
241	30N	0.458647	0.755319
242	COA	0.458015	0.825581
243	0T1	0.458015	0.825581
244	NAJ PZO	0.457364	0.85
245	P5F	0.453333	0.847059
246	NDE	0.452555	0.907895
247	5X8	0.451923	0.789474
248	CUU	0.451923	0.918919
249	ACO	0.451852	0.797753
250	38V	0.451128	0.864198
251	SFD	0.450704	0.755319
252	9JJ	0.449664	0.864198
253	V3L	0.448598	0.945205
254	DTP	0.448598	0.857143
255	62F	0.448276	0.864198
256	CAO	0.447761	0.797753
257	AMX	0.447761	0.835294
258	COS	0.447761	0.806818
259	F2N	0.447368	0.816092
260	GSU	0.447368	0.802326
261	KAA	0.447368	0.755556
262	2MC	0.446043	0.771739
263	NWW	0.445652	0.763889
264	6MZ	0.445545	0.905405
265	S4M	0.445545	0.670455
266	NO7	0.445455	0.883117
267	4TA	0.445312	0.831325
268	XNP	0.445312	0.851852
269	FAY	0.445205	0.8875
270	CMX	0.444444	0.847059
271	SCO	0.444444	0.847059
272	8PZ	0.444444	0.802326
273	NAJ PYZ	0.443609	0.809524
274	SA8	0.443396	0.753086
275	2AM	0.443299	0.891892
276	RFL	0.442177	0.845238
277	SOP	0.442029	0.806818
278	FCX	0.441176	0.818182
279	FAM	0.441176	0.806818
280	MAO	0.441176	0.761905
281	YSA	0.440678	0.781609
282	AV2	0.440367	0.868421
283	NEC	0.44	0.773333
284	PUA	0.439394	0.8625
285	DAT	0.438095	0.857143
286	SFG	0.438095	0.776316
287	HAX	0.437956	0.806818
288	GEK	0.4375	0.7625
289	SMM	0.436364	0.729412
290	S7M	0.436364	0.73494
291	IMO	0.435644	0.878378
292	A3N	0.435644	0.766234
293	SAM	0.435185	0.73494
294	FYN	0.434783	0.825581
295	3KK	0.434783	0.806818
296	ZAS	0.434343	0.746835
297	7DT	0.433962	0.931507
298	NA0	0.433824	0.933333
299	KGA	0.433566	0.765957
300	7DD	0.432692	0.931507
301	KGJ	0.432624	0.755319
302	K3K	0.432203	0.782051
303	OXK	0.431655	0.827586
304	MCD	0.431655	0.827586
305	CA6	0.431655	0.731959
306	YZS	0.431655	0.731959
307	KGP	0.431655	0.731959
308	COK	0.431655	0.806818
309	GJV	0.431373	0.710843
310	EEM	0.431193	0.73494
311	KOY	0.430894	0.828947
312	OVE	0.43	0.857143
313	A5D	0.429907	0.766234
314	CAA	0.429577	0.816092
315	B1U	0.428571	0.73913
316	CO6	0.428571	0.806818
317	NMX	0.428571	0.763441
318	CMC	0.428571	0.827586
319	1VU	0.428571	0.797753
320	LQJ	0.428571	0.893333
321	MC4	0.426573	0.763441
322	SAI	0.425926	0.759494
323	SAH	0.425926	0.769231
324	O02	0.425926	0.873418
325	FA9	0.425806	0.865854
326	A3G	0.425743	0.802632
327	DSH	0.425743	0.707317
328	SCD	0.425532	0.847059
329	CAJ	0.425532	0.827586
330	WSA	0.424	0.790698
331	BYC	0.423611	0.806818
332	KFV	0.423611	0.739583
333	CA8	0.423611	0.731959
334	V47	0.423423	0.810811
335	7L1	0.423358	0.797753
336	A1S	0.422535	0.806818
337	IVC	0.422535	0.816092
338	1HE	0.422535	0.788889
339	MLC	0.422535	0.827586
340	3HC	0.422535	0.816092
341	BCO	0.422535	0.806818
342	J4G	0.422414	0.921053
343	5AD	0.422222	0.75
344	DDS	0.422018	0.831169
345	1CZ	0.421769	0.818182
346	7C5	0.421488	0.820513
347	FAQ	0.42069	0.806818
348	FAJ	0.420382	0.855422
349	RGT	0.420168	0.933333
350	G1R	0.419643	0.909091
351	MCA	0.41958	0.818182
352	COO	0.41958	0.806818
353	LCV	0.41958	0.742268
354	SO5	0.41958	0.742268
355	YE1	0.41958	0.816092
356	NAP	0.419118	0.92
357	NAD CJ3	0.418919	0.813953
358	AAT	0.418182	0.690476
359	APU	0.417323	0.871795
360	YXR	0.416667	0.731959
361	SCA	0.416667	0.827586
362	YXS	0.416667	0.731959
363	NVA 2AD	0.416667	0.78481
364	2CP	0.416667	0.818182
365	DG1	0.416058	0.897436
366	1DG	0.416058	0.897436
367	Z5A	0.416058	0.802326
368	MHZ	0.415094	0.701149
369	NAD BBN	0.414966	0.843373
370	4YB	0.414634	0.784091
371	2SA	0.414414	0.933333
372	NWQ	0.414141	0.767123
373	A6D	0.413793	0.705882
374	COW	0.413793	0.797753
375	3CP	0.413793	0.827586
376	1GZ	0.413793	0.797753
377	2KQ	0.413793	0.808989
378	COF	0.413793	0.788889
379	IRC	0.413793	0.816092
380	HGG	0.413793	0.827586
381	PO4 PO4 A A A A PO4	0.413793	0.878378
382	N01	0.413534	0.932432
383	K3E	0.413223	0.772152
384	6C6	0.412844	0.835443
385	649	0.412698	0.747253
386	QXP	0.412281	0.767442
387	A3T	0.411215	0.849315
388	2VA	0.411215	0.826667
389	BCA	0.410959	0.797753
390	4CA	0.410959	0.797753
391	R2V	0.410256	0.767442
392	0FQ	0.409396	0.806818
393	6IA	0.409091	0.817073
394	0UM	0.408696	0.743902
395	HXC	0.408163	0.788889
396	GRA	0.408163	0.827586
397	CNV FAD	0.407895	0.795455
398	J7V	0.405797	0.857143
399	TAP	0.405797	0.860759
400	A7D	0.40566	0.75641
401	A3S	0.40566	0.813333
402	TGC	0.405405	0.818182
403	62X	0.405172	0.709302
404	128	0.404762	0.758621
405	AMZ	0.40404	0.891892
406	C2R	0.40404	0.905405
407	N5A	0.403846	0.74026
408	GGZ	0.403509	0.804878
409	2NE	0.402685	0.788889
410	S0N	0.402685	0.827586
411	CO8	0.402685	0.788889
412	N9V	0.402685	0.818182
413	CIC	0.402685	0.827586
414	QXG	0.401709	0.758621
415	K15	0.401709	0.72619
416	V1N	0.401639	0.918919
417	NMN AMP PO4	0.401515	0.871795
418	NHD	0.401515	0.906667
419	4KX	0.401316	0.78022
420	DCC	0.4	0.788889
421	UCC	0.4	0.788889
422	MYA	0.4	0.788889
423	MFK	0.4	0.788889
424	12D	0.4	0.767442
425	4CO	0.4	0.797753
426	71V	0.4	0.860759
427	5F9	0.4	0.788889
428	ST9	0.4	0.788889

Ligand no: 2; Ligand: APR; Similar ligands found: 456

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	APR	1	1
2	AR6	1	1
3	A2D	0.898551	0.971831
4	BA3	0.847222	0.971831
5	AP5	0.835616	0.971831
6	B4P	0.835616	0.971831
7	M33	0.813333	0.958333
8	ADP	0.810811	0.971831
9	RBY	0.805195	0.958904
10	ADV	0.805195	0.958904
11	HEJ	0.802632	0.971831
12	ATP	0.802632	0.971831
13	AN2	0.8	0.958333
14	AT4	0.8	0.932432
15	AQP	0.792208	0.971831
16	5FA	0.792208	0.971831
17	AD9	0.782051	0.945205
18	AGS	0.782051	0.92
19	ACP	0.779221	0.945205
20	AMP	0.753425	0.943662
21	A	0.753425	0.943662
22	3OD	0.747126	0.972222
23	HQG	0.746988	0.985915
24	PRX	0.746835	0.893333
25	9X8	0.744186	0.945946
26	OAD	0.744186	0.972222
27	CA0	0.74359	0.972222
28	ADX	0.74359	0.873418
29	ACQ	0.740741	0.945205
30	ANP	0.740741	0.945205
31	A22	0.738095	0.958333
32	50T	0.734177	0.931507
33	KG4	0.734177	0.972222
34	JNT	0.732558	0.945205
35	A2R	0.72619	0.985915
36	ABM	0.723684	0.917808
37	45A	0.723684	0.917808
38	ATF	0.722892	0.932432
39	A3R	0.72093	0.907895
40	ADQ	0.72093	0.972222
41	A1R	0.72093	0.907895
42	AMP MG	0.72	0.929577
43	6YZ	0.714286	0.945205
44	AP2	0.705128	0.932432
45	A12	0.705128	0.932432
46	KMQ	0.703297	0.958904
47	SRA	0.697368	0.893333
48	5AL	0.690476	0.958333
49	8LE	0.690476	0.92
50	ADP MG	0.6875	0.943662
51	ADP BEF	0.6875	0.943662
52	APC	0.682927	0.932432
53	AU1	0.679012	0.945205
54	T99	0.678571	0.932432
55	TAT	0.678571	0.932432
56	QA7	0.678161	0.92
57	8LH	0.674419	0.932432
58	SRP	0.674419	0.932432
59	BIS	0.67033	0.907895
60	25L	0.663043	0.958333
61	4AD	0.662921	0.945946
62	8LQ	0.659091	0.932432
63	DLL	0.655556	0.958333
64	00A	0.655556	0.907895
65	ATP MG	0.654762	0.943662
66	APC MG	0.654762	0.917808
67	ADP PO3	0.654762	0.943662
68	8QN	0.651685	0.958333
69	OZV	0.651685	0.971831
70	5SV	0.651685	0.848101
71	25A	0.651685	0.944444
72	OOB	0.651685	0.958333
73	DQV	0.649485	0.958333
74	BEF ADP	0.647059	0.917808
75	PAJ	0.644444	0.909091
76	AMO	0.644444	0.958904
77	MAP	0.640449	0.92
78	OMR	0.64	0.875
79	AFH	0.639175	0.909091
80	AHX	0.637363	0.896104
81	FYA	0.634409	0.905405
82	V2G	0.632184	0.896104
83	3UK	0.630435	0.945205
84	NAX	0.63	0.873418
85	G3A	0.628866	0.896104
86	SON	0.626506	0.932432
87	VO4 ADP	0.625	0.918919
88	ALF ADP	0.625	0.87013
89	ANP MG	0.625	0.931507
90	B5V	0.623656	0.932432
91	PR8	0.623656	0.873418
92	LAD	0.623656	0.884615
93	WAQ	0.623656	0.907895
94	G5P	0.622449	0.896104
95	GAP	0.62069	0.918919
96	LMS	0.620253	0.82716
97	48N	0.62	0.921053
98	AP0	0.617647	0.896104
99	L3W	0.617647	0.932432
100	1ZZ	0.617021	0.8625
101	NB8	0.617021	0.921053
102	ME8	0.617021	0.8625
103	TXA	0.617021	0.958904
104	PTJ	0.617021	0.896104
105	GTA	0.616162	0.8625
106	FA5	0.614583	0.932432
107	NAI	0.613861	0.907895
108	DND	0.613861	0.958904
109	6V0	0.613861	0.896104
110	TXD	0.613861	0.907895
111	TXE	0.607843	0.907895
112	DAL AMP	0.604396	0.931507
113	9SN	0.604167	0.896104
114	UP5	0.598039	0.92
115	B5Y	0.597938	0.92
116	B5M	0.597938	0.92
117	9ZD	0.597826	0.907895
118	9ZA	0.597826	0.907895
119	XAH	0.591837	0.839506
120	RAB	0.589041	0.84507
121	XYA	0.589041	0.84507
122	ADN	0.589041	0.84507
123	2A5	0.586207	0.893333
124	4UV	0.585859	0.92
125	AOC	0.585366	0.821918
126	ADJ	0.584906	0.875
127	7D4	0.581395	0.88
128	ITT	0.581395	0.916667
129	A4P	0.580952	0.821429
130	ATR	0.579545	0.943662
131	PAP	0.579545	0.957747
132	CNA	0.579439	0.932432
133	ADP BMA	0.578947	0.945205
134	5AS	0.576471	0.77907
135	4UU	0.574257	0.92
136	GA7	0.574257	0.906667
137	F2R	0.574074	0.864198
138	5N5	0.573333	0.819444
139	7D3	0.571429	0.88
140	4TC	0.571429	0.896104
141	139	0.570093	0.873418
142	T5A	0.570093	0.841463
143	COD	0.568807	0.811765
144	JB6	0.56701	0.883117
145	A4D	0.565789	0.819444
146	5CD	0.565789	0.805556
147	EP4	0.564103	0.753247
148	LAQ	0.563107	0.8625
149	NA7	0.5625	0.932432
150	TYM	0.561905	0.932432
151	80F	0.558559	0.864198
152	YLP	0.557692	0.841463
153	G5A	0.555556	0.77907
154	JSQ	0.555556	0.92
155	HFD	0.555556	0.92
156	4UW	0.552381	0.884615
157	ATP A	0.55	0.930556
158	ATP A A A	0.55	0.930556
159	AVV	0.547368	0.896104
160	A3P	0.546512	0.943662
161	MYR AMP	0.545455	0.839506
162	7D5	0.54321	0.853333
163	G1R	0.542553	0.907895
164	UPA	0.542056	0.907895
165	YLB	0.542056	0.841463
166	YLC	0.542056	0.8625
167	NAD	0.540541	0.931507
168	H1Q	0.539326	0.90411
169	AMP DBH	0.539216	0.918919
170	TAD	0.538462	0.884615
171	DTA	0.5375	0.786667
172	M2T	0.5375	0.734177
173	3DH	0.536585	0.773333
174	AYB	0.536364	0.831325
175	EAD	0.533898	0.873418
176	AHZ	0.533333	0.839506
177	FB0	0.532787	0.784091
178	IOT	0.53211	0.831325
179	A3D	0.530973	0.918919
180	MTA	0.530864	0.773333
181	3AM	0.53012	0.902778
182	ARG AMP	0.528846	0.829268
183	AR6 AR6	0.528846	0.944444
184	A2P	0.528736	0.929577
185	YLA	0.527273	0.841463
186	6AD	0.526882	0.884615
187	PPS	0.526882	0.85
188	BTX	0.526786	0.819277
189	NAE	0.525862	0.894737
190	BT5	0.522124	0.831325
191	A5A	0.521277	0.807229
192	TSB	0.520833	0.819277
193	6RE	0.517647	0.7375
194	P1H	0.516393	0.851852
195	3AT	0.516129	0.944444
196	SSA	0.515789	0.8
197	7MD	0.514286	0.886076
198	52H	0.510417	0.77907
199	54H	0.510417	0.788235
200	VMS	0.510417	0.788235
201	NO7	0.510417	0.906667
202	NSS	0.510204	0.8
203	NAQ	0.508475	0.871795
204	ZAS	0.505882	0.766234
205	IMO	0.505747	0.902778
206	A3N	0.505747	0.786667
207	J7C	0.505747	0.746835
208	CUU	0.505495	0.944444
209	AV2	0.505263	0.891892
210	R5I	0.505263	0.918919
211	R7I	0.505263	0.918919
212	53H	0.505155	0.77907
213	8X1	0.505155	0.752809
214	5CA	0.505155	0.8
215	NVA LMS	0.50505	0.752809
216	ARU	0.50505	0.8375
217	9K8	0.504951	0.733333
218	ALF ADP 3PG	0.504587	0.860759
219	AF3 ADP 3PG	0.504587	0.860759
220	YLY	0.504274	0.831325
221	ZID	0.504202	0.918919
222	DTP	0.5	0.88
223	V3L	0.5	0.971831
224	2AM	0.5	0.916667
225	NAD TDB	0.5	0.917808
226	S4M	0.5	0.666667
227	6MZ	0.5	0.90411
228	LPA AMP	0.5	0.839506
229	FDA	0.5	0.811765
230	LEU LMS	0.5	0.75
231	NAD IBO	0.5	0.917808
232	FNK	0.496183	0.784091
233	6FA	0.496063	0.841463
234	DZD	0.495652	0.884615
235	P5A	0.49505	0.744444
236	DSZ	0.494949	0.821429
237	LSS	0.494949	0.761364
238	MAO	0.494382	0.759036
239	DSH	0.494253	0.725
240	M24	0.491525	0.873418
241	NJP	0.491228	0.92
242	O02	0.489362	0.896104
243	DAT	0.48913	0.88
244	5X8	0.48913	0.786667
245	SFD	0.488372	0.734043
246	FAD	0.488372	0.851852
247	FAS	0.488372	0.851852
248	NWW	0.4875	0.760563
249	D4F	0.487395	0.8625
250	NAJ PZO	0.487179	0.848101
251	0WD	0.486957	0.896104
252	NPW	0.486726	0.8625
253	7MC	0.486486	0.864198
254	7DT	0.483871	0.957747
255	7DD	0.483516	0.957747
256	GJV	0.483146	0.728395
257	OVE	0.482759	0.88
258	5AD	0.480519	0.746479
259	GSU	0.480392	0.8
260	KAA	0.480392	0.752809
261	NDE	0.48	0.906667
262	38V	0.479339	0.8625
263	N0B	0.479339	0.841463
264	A5D	0.478723	0.786667
265	ODP	0.478261	0.884615
266	RGT	0.47619	0.958904
267	XNP	0.474138	0.85
268	AMP NAD	0.474138	0.931507
269	4TA	0.474138	0.807229
270	NDP	0.473684	0.896104
271	62F	0.473684	0.8625
272	SFG	0.473118	0.773333
273	NDC	0.472441	0.871795
274	YSA	0.471698	0.77907
275	NAJ PYZ	0.471074	0.807229
276	ENP	0.470588	0.918919
277	FAY	0.470149	0.8625
278	NZQ	0.469565	0.884615
279	TXP	0.469565	0.896104
280	DDS	0.46875	0.853333
281	A7D	0.467391	0.776316
282	RFL	0.466667	0.821429
283	ENQ	0.466019	0.943662
284	AAT	0.463918	0.707317
285	SA8	0.463158	0.728395
286	7C5	0.462963	0.818182
287	MHZ	0.462366	0.697674
288	K3K	0.462264	0.802632
289	8PZ	0.462264	0.8
290	71V	0.461538	0.883117
291	F2N	0.460993	0.793103
292	NEC	0.460674	0.746667
293	A3G	0.460674	0.8
294	GGZ	0.46	0.825
295	6C6	0.458333	0.857143
296	SAI	0.458333	0.75641
297	SAH	0.458333	0.766234
298	B1U	0.457944	0.736264
299	LQJ	0.457944	0.917808
300	P5F	0.457143	0.823529
301	Y3J	0.45679	0.726027
302	PO4 PO4 A A A A PO4	0.456311	0.902778
303	7D7	0.455696	0.743243
304	SMM	0.454545	0.705882
305	V1N	0.453704	0.944444
306	K3E	0.453704	0.792208
307	6IA	0.453608	0.814815
308	SAM	0.453608	0.710843
309	J4G	0.451923	0.92
310	WSA	0.451327	0.788235
311	EEM	0.44898	0.710843
312	PGS	0.446809	0.858974
313	KOY	0.446429	0.826667
314	DCA	0.446281	0.802326
315	ETB	0.446281	0.811765
316	2SA	0.444444	0.932432
317	D5M	0.444444	0.853333
318	DA	0.444444	0.853333
319	GP3	0.443299	0.896104
320	9JJ	0.442857	0.8625
321	128	0.442478	0.776471
322	4YB	0.441441	0.781609
323	QXP	0.441176	0.764706
324	GEK	0.441176	0.759494
325	S7M	0.44	0.710843
326	Z5A	0.44	0.77907
327	V47	0.44	0.808219
328	30N	0.44	0.734043
329	AAM	0.43956	0.943662
330	0T1	0.439024	0.802326
331	COA	0.439024	0.802326
332	12D	0.4375	0.785714
333	FA9	0.4375	0.841463
334	C2R	0.436782	0.90411
335	AMZ	0.436782	0.890411
336	A3S	0.43617	0.810811
337	N6P	0.432692	0.888889
338	NWQ	0.431818	0.739726
339	FAJ	0.431507	0.831325
340	PUA	0.430894	0.860759
341	DG1	0.428571	0.896104
342	AMX	0.428571	0.811765
343	QXG	0.428571	0.755814
344	1DG	0.428571	0.896104
345	CAO	0.428571	0.775281
346	AIR	0.428571	0.875
347	N5O	0.428571	0.763158
348	A6D	0.428571	0.722892
349	TAP	0.428571	0.883117
350	COS	0.428571	0.784091
351	6K6	0.427184	0.90411
352	A3T	0.427083	0.821918
353	NIA	0.426966	0.8
354	PLP AAD	0.42623	0.733333
355	649	0.426087	0.744444
356	GTP	0.425743	0.894737
357	SCO	0.425197	0.823529
358	CMX	0.425197	0.823529
359	G2R	0.424528	0.860759
360	R2V	0.424528	0.764706
361	GDP	0.424242	0.894737
362	7RA	0.423913	0.930556
363	0UM	0.423077	0.719512
364	OXK	0.423077	0.804598
365	8Q2	0.422414	0.772727
366	ACO	0.421875	0.775281
367	FCX	0.421875	0.795455
368	FAM	0.421875	0.784091
369	GCP	0.421569	0.871795
370	NAP	0.420635	0.918919
371	O05	0.420561	0.821429
372	SXZ	0.420561	0.731707
373	GNH	0.42	0.883117
374	N5A	0.419355	0.736842
375	62X	0.419048	0.686047
376	K2H	0.419048	0.75641
377	APU	0.418803	0.87013
378	HAX	0.418605	0.784091
379	NVA 2AD	0.418367	0.759494
380	GKE	0.418182	0.884615
381	GDC	0.418182	0.884615
382	K2W	0.418182	0.740741
383	GDD	0.418182	0.884615
384	101	0.417582	0.853333
385	KY2	0.417476	0.710843
386	GSP	0.417476	0.85
387	2MC	0.416667	0.75
388	3AD	0.416667	0.805556
389	HDV	0.415842	0.868421
390	FYN	0.415385	0.802326
391	3KK	0.415385	0.784091
392	K15	0.415094	0.702381
393	G2Q	0.415094	0.860759
394	NA0	0.414062	0.906667
395	7L1	0.414062	0.775281
396	IVC	0.413534	0.793103
397	S8M	0.413462	0.759494
398	NHD	0.413223	0.905405
399	7RP	0.413043	0.901408
400	K38	0.412844	0.779221
401	MCD	0.412214	0.804598
402	COK	0.412214	0.784091
403	KGP	0.412214	0.71134
404	CA6	0.412214	0.71134
405	YZS	0.412214	0.71134
406	SOP	0.412214	0.784091
407	K2K	0.411215	0.7375
408	CZF	0.41	0.905405
409	KYB	0.409524	0.710843
410	CO6	0.409091	0.784091
411	NMX	0.409091	0.741935
412	KL2	0.409091	0.813333
413	CMC	0.409091	0.804598
414	1VU	0.409091	0.775281
415	AS	0.408602	0.810127
416	CNV FAD	0.408451	0.772727
417	K2R	0.407407	0.88
418	ACK	0.406593	0.861111
419	QQY	0.406593	0.815789
420	6YU	0.40625	0.734043
421	SCD	0.406015	0.823529
422	CAJ	0.406015	0.804598
423	DZ4	0.405941	0.857143
424	QBQ	0.405941	0.881579
425	NAD BBN	0.405797	0.841463
426	K3H	0.405405	0.75
427	9BG	0.404959	0.871795
428	KGA	0.404412	0.744681
429	EO7	0.404255	0.788235
430	8BR	0.404255	0.881579
431	GNP	0.403846	0.871795
432	9GM	0.403846	0.871795
433	KY5	0.40367	0.725
434	KB1	0.40367	0.719512
435	TM1	0.40367	0.77381
436	APX	0.40367	0.907895
437	SLU	0.403226	0.770115
438	BCO	0.402985	0.784091
439	KGJ	0.402985	0.734043
440	3HC	0.402985	0.793103
441	A1S	0.402985	0.784091
442	1HE	0.402985	0.766667
443	MLC	0.402985	0.804598
444	1CZ	0.402878	0.795455
445	CC5	0.402439	0.816901
446	NMN AMP PO4	0.401639	0.87013
447	FAQ	0.40146	0.784091
448	CAA	0.4	0.793103
449	LCV	0.4	0.721649
450	COO	0.4	0.784091
451	MCA	0.4	0.795455
452	YE1	0.4	0.793103
453	CMP	0.4	0.901408
454	NAD CJ3	0.4	0.811765
455	SO5	0.4	0.721649
456	2BA	0.4	0.915493

Similar Ligands (3D)

Ligand no: 1; Ligand: 3OD; Similar ligands found: 0

No:	Ligand	Similarity coefficient

Ligand no: 2; Ligand: APR; Similar ligands found: 0

No:	Ligand	Similarity coefficient

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

Pocket No.: 1; Query (leader) PDB : 1YC5; Ligand: NCA; 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: 1yc5.bio1) has 33 residues
No:	Leader PDB	Ligand	Sequence Similarity

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