Binding MOAD - The Mother of All Databases

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Receptor

PDB id	Resolution	Class	Description	Source	Keywords
4xt4	1.89 Å	NON-ENZYME: OTHER	CRYSTAL STRUCTURE OF RV2671 FROM MYCOBACTEIRUM TUBERCULOSIS WITH DIHYDROPTERIDINE RING OF DIHYDROPTEROIC ACID	MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV)	REDUCTASE PTERIDINE STRUCTURAL GENOMICS TB STRUCTURAL GENCONSORTIUM TBSGC OXIDOREDUCTASE
Ref.:	STRUCTURAL INSIGHTS INTO MYCOBACTERIUM TUBERCULOSIS PROTEIN AS A DIHYDROFOLATE REDUCTASE FUNCTIONAL ANA CONTRIBUTING TO PARA-AMINOSALICYLIC ACID RESISTANCE BIOCHEMISTRY V. 55 1107 2016

Ligand

Ligand	Chain:Residue	Validity	Ligand Warnings	Binding Data	Molecular Weight (Da)	Formula	SMILES
44W	A:302;	Valid;	none;	submit data	179.179	C7 H9 N5 O	CC1=N...
GOL	A:303; A:304;	Invalid; Invalid;	none; none;	submit data	92.094	C3 H8 O3	C(C(C...
NAP	A:301;	Valid;	Atoms found LESS than expected: % Diff = 0.354;	submit data	743.405	C21 H28 N7 O17 P3	c1cc(...

View in 3D viewer

90% Homology Family

Leader

PDB id	Resolution	Class	Description	Source	Keywords
4XT8	1.95 Å	NON-ENZYME: OTHER	CRYSTAL STRUCTURE OF RV2671 FROM MYCOBACTERIUM TUBERCULOSIS WITH NADP+ AND TRIMETREXATE	MYCOBACTERIUM TUBERCULOSIS (STRAIN ATCH37RV)	TRIMETREXATE REDUCTASE STRUCTURAL GENOMICS TB STRUCTURAL CONSORTIUM TBSGC OXIDOREDUCTASE
Ref.:	STRUCTURAL INSIGHTS INTO MYCOBACTERIUM TUBERCULOSIS PROTEIN AS A DIHYDROFOLATE REDUCTASE FUNCTIONAL ANA CONTRIBUTING TO PARA-AMINOSALICYLIC ACID RESISTANCE BIOCHEMISTRY V. 55 1107 2016

Members (6)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1610 families.
1	4XT8	ic50 = 0.28 uM	TMQ	C19 H24 N5 O3	Cc1c(ccc2c....
2	4XT4	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
3	4XT7	ic50 = 93.5 uM	TOP	C14 H18 N4 O3	COc1cc(cc(....
4	4XT6	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
5	4XT5	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
6	4XRB	-	NDP	C21 H30 N7 O17 P3	c1nc(c2c(n....

70% Homology Family (6)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1331 families.
1	4XT8	ic50 = 0.28 uM	TMQ	C19 H24 N5 O3	Cc1c(ccc2c....
2	4XT4	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
3	4XT7	ic50 = 93.5 uM	TOP	C14 H18 N4 O3	COc1cc(cc(....
4	4XT6	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
5	4XT5	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
6	4XRB	-	NDP	C21 H30 N7 O17 P3	c1nc(c2c(n....

50% Homology Family (6)

No:	PDB id	Binding Data	Representative ligand	Formula	Smiles
The Class containing this family consists of a total of 1144 families.
1	4XT8	ic50 = 0.28 uM	TMQ	C19 H24 N5 O3	Cc1c(ccc2c....
2	4XT4	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
3	4XT7	ic50 = 93.5 uM	TOP	C14 H18 N4 O3	COc1cc(cc(....
4	4XT6	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
5	4XT5	-	NAP	C21 H28 N7 O17 P3	c1cc(c[n+]....
6	4XRB	-	NDP	C21 H30 N7 O17 P3	c1nc(c2c(n....

Polypharmacology

Similar Ligands (2D)

Ligand no: 1; Ligand: 44W; Similar ligands found: 6

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	44W	1	1
2	HBI	0.519231	0.816667
3	PH2	0.5	0.857143
4	ZSP	0.481481	0.816667
5	ROI	0.411765	0.762712
6	2PH	0.40625	0.716418

Ligand no: 2; Ligand: NAP; Similar ligands found: 140

No:	Ligand	ECFP6 Tc	MDL keys Tc
1	NAP	1	1
2	NA0	0.881356	0.986301
3	TAP	0.872881	0.934211
4	NDO	0.840336	0.972603
5	NAD	0.811966	0.986111
6	N01	0.733871	0.958904
7	NAD IBO	0.716667	0.972222
8	NAD TDB	0.716667	0.972222
9	A3D	0.712	0.972603
10	NBP	0.707692	0.935065
11	NHD	0.68254	0.958904
12	NJP	0.661417	0.972973
13	NFD	0.658915	0.934211
14	DND	0.619048	0.959459
15	AMP NAD	0.606061	0.958904
16	ZID	0.605839	0.972603
17	NAQ	0.59854	0.922078
18	ATR	0.59292	0.917808
19	NAE	0.591241	0.946667
20	NDE	0.58042	0.986301
21	A22	0.571429	0.958904
22	NAJ	0.567164	0.986111
23	A2R	0.563025	0.932432
24	NDC	0.561644	0.922078
25	NA7	0.552846	0.907895
26	ODP	0.551471	0.935065
27	A2P	0.539823	0.930556
28	8ID	0.537313	0.910256
29	NAD BBN	0.525974	0.865854
30	NPW	0.525547	0.8875
31	NZQ	0.521739	0.910256
32	CNA	0.521739	0.959459
33	NAD CJ3	0.519231	0.835294
34	NDP	0.514493	0.922078
35	PO4 PO4 A A A A PO4	0.503937	0.930556
36	1DG	0.503401	0.922078
37	DG1	0.503401	0.922078
38	TXP	0.5	0.922078
39	NMN AMP PO4	0.492958	0.921053
40	XNP	0.492958	0.875
41	25L	0.492308	0.958904
42	25A	0.492063	0.972222
43	NAD NDT	0.490909	0.747368
44	NMN	0.486726	0.888889
45	NGD	0.485714	0.935065
46	9JJ	0.481707	0.8875
47	2AM	0.477876	0.891892
48	NDP DTT	0.461538	0.843373
49	ADP	0.458333	0.945205
50	ADP MG	0.454545	0.944444
51	ADP BEF	0.454545	0.944444
52	A7R	0.452555	0.846154
53	PAP	0.451613	0.931507
54	A2D	0.445378	0.945205
55	AN2	0.442623	0.932432
56	7L1	0.441558	0.777778
57	ADP PO3	0.44	0.944444
58	AGS	0.44	0.896104
59	ATP MG	0.44	0.944444
60	M33	0.439024	0.906667
61	AR6 AR6	0.438849	0.945205
62	BA3	0.438017	0.945205
63	VO4 ADP	0.4375	0.945946
64	BEF ADP	0.436508	0.918919
65	OAD	0.43609	0.92
66	ADP BMA	0.43609	0.92
67	DQV	0.435714	0.958904
68	HEJ	0.435484	0.945205
69	ATP	0.435484	0.945205
70	OOB	0.435115	0.958904
71	AP5	0.434426	0.945205
72	B4P	0.434426	0.945205
73	GAP	0.433071	0.92
74	0WD	0.432432	0.922078
75	5FA	0.432	0.945205
76	2A5	0.432	0.87013
77	AQP	0.432	0.945205
78	AT4	0.430894	0.907895
79	HQG	0.430769	0.932432
80	00A	0.428571	0.909091
81	8LQ	0.427481	0.907895
82	DAL AMP	0.427481	0.932432
83	CA0	0.427419	0.92
84	ANP MG	0.426357	0.932432
85	ALF ADP	0.426357	0.871795
86	9X8	0.425373	0.871795
87	KG4	0.424	0.92
88	ACP	0.424	0.92
89	NAJ PZO	0.423841	0.897436
90	9SN	0.423358	0.897436
91	WAQ	0.422222	0.884615
92	ACQ	0.421875	0.92
93	V3L	0.421875	0.945205
94	ADQ	0.421053	0.92
95	AR6	0.420635	0.918919
96	APR	0.420635	0.918919
97	ATP A	0.42029	0.958333
98	ATP A A A	0.42029	0.958333
99	CO7	0.419753	0.786517
100	3OD	0.419118	0.92
101	1ZZ	0.419118	0.841463
102	DLL	0.41791	0.958904
103	AD9	0.417323	0.92
104	OVE	0.416667	0.857143
105	NAX	0.416667	0.875
106	QA7	0.416667	0.896104
107	MYR AMP	0.416058	0.841463
108	AV2	0.415385	0.868421
109	A3P	0.414634	0.944444
110	NNR	0.414414	0.72973
111	ALF ADP 3PG	0.413793	0.8625
112	OMR	0.413793	0.831325
113	6YZ	0.412214	0.92
114	ANP	0.410853	0.92
115	A1R	0.410448	0.860759
116	45A	0.409836	0.893333
117	ABM	0.409836	0.893333
118	AMP	0.408333	0.944444
119	A	0.408333	0.944444
120	SON	0.408	0.933333
121	PPS	0.407692	0.829268
122	8LE	0.407692	0.896104
123	5AL	0.407692	0.932432
124	NAI	0.406897	0.909091
125	7D3	0.406504	0.857143
126	AMP MG	0.404959	0.930556
127	ADX	0.404762	0.829268
128	ATF	0.40458	0.907895
129	3UK	0.404412	0.945946
130	AMP DBH	0.404255	0.894737
131	139	0.402685	0.875
132	50T	0.401575	0.906667
133	8LH	0.401515	0.907895
134	SRP	0.401515	0.907895
135	B5V	0.40146	0.933333
136	3AM	0.4	0.90411
137	B5M	0.4	0.921053
138	A3R	0.4	0.860759
139	KMQ	0.4	0.883117
140	FA5	0.4	0.933333

Similar Ligands (3D)

Ligand no: 1; Ligand: 44W; Similar ligands found: 1118

No:	Ligand	Similarity coefficient
1	B62	1.0000
2	XHP	1.0000
3	DQU	1.0000
4	0FO	1.0000
5	OTW	0.9981
6	QX4	0.9977
7	6ME	0.9957
8	MVN	0.9952
9	44V	0.9947
10	QBK	0.9809
11	HHR	0.9805
12	PE0	0.9781
13	PRF	0.9769
14	AJ2	0.9769
15	M6N	0.9763
16	AQO	0.9761
17	0P6	0.9760
18	KUF	0.9743
19	M5K	0.9738
20	Q24	0.9731
21	M1Q	0.9728
22	4HC	0.9720
23	XAZ	0.9720
24	2FQ	0.9719
25	MEW	0.9716
26	8CM	0.9715
27	J9W	0.9713
28	MUA	0.9713
29	MQN	0.9709
30	4JQ	0.9708
31	CLZ	0.9704
32	AZ8	0.9702
33	CWS	0.9696
34	URC	0.9672
35	FDR	0.9670
36	0TU	0.9655
37	9R5	0.9654
38	DRL	0.9634
39	2AK	0.9610
40	4YO	0.9607
41	8TX	0.9594
42	86J	0.9594
43	BTY	0.9593
44	3Z8	0.9591
45	PQ0	0.9590
46	B55	0.9576
47	0N7	0.9571
48	INE	0.9570
49	ZZZ	0.9568
50	20J	0.9563
51	N8Y	0.9561
52	NQ	0.9558
53	BEA	0.9556
54	VK3	0.9545
55	B60	0.9544
56	75K	0.9543
57	MO8	0.9541
58	COU	0.9536
59	TGX	0.9534
60	2HQ	0.9532
61	6VD	0.9532
62	RXA	0.9526
63	NID	0.9524
64	AZ9	0.9524
65	FDB	0.9524
66	OCH	0.9522
67	B5D	0.9521
68	HQD	0.9519
69	H42	0.9509
70	APZ	0.9504
71	AJV	0.9504
72	2K8	0.9498
73	BGC	0.9497
74	2AQ	0.9496
75	5JQ	0.9495
76	Q71	0.9491
77	KT7	0.9490
78	5JL	0.9484
79	PYQ	0.9481
80	03V	0.9475
81	5QY	0.9473
82	G3E	0.9472
83	FBB	0.9470
84	4FS	0.9469
85	MAQ	0.9467
86	4MU	0.9466
87	9DG	0.9463
88	D07	0.9461
89	2D0	0.9461
90	TTL	0.9454
91	JB5	0.9452
92	7ME	0.9451
93	GCS	0.9449
94	YH7	0.9445
95	K2T	0.9445
96	8WO	0.9444
97	ES5	0.9443
98	4TU	0.9439
99	XAN	0.9439
100	4ME	0.9439
101	8IG	0.9434
102	HHS	0.9430
103	AZA	0.9426
104	UFO	0.9426
105	DX3	0.9424
106	ISN	0.9424
107	12Q	0.9423
108	Q77	0.9416
109	XQ0	0.9414
110	ZYR	0.9414
111	9MG	0.9408
112	GUN	0.9402
113	3QV	0.9402
114	7W1	0.9401
115	D48	0.9400
116	3HA	0.9399
117	3PF	0.9397
118	DIN	0.9394
119	SE2	0.9394
120	141	0.9392
121	ES1	0.9391
122	24W	0.9388
123	3F0	0.9386
124	G3F	0.9382
125	TT4	0.9379
126	EA1	0.9379
127	1SQ	0.9378
128	1XM	0.9377
129	IGA	0.9376
130	5WV	0.9376
131	1LM	0.9375
132	15E	0.9374
133	DBH	0.9373
134	TWO	0.9372
135	J5I	0.9371
136	8S0	0.9371
137	2KA	0.9370
138	KJH	0.9370
139	CH9	0.9368
140	MRW	0.9365
141	7VS	0.9365
142	GXY	0.9364
143	0FK	0.9364
144	B53	0.9363
145	KKN	0.9362
146	2EC	0.9362
147	4M0	0.9361
148	8WT	0.9361
149	JBH	0.9361
150	N2I	0.9360
151	PXL	0.9360
152	1LQ	0.9359
153	1NP	0.9358
154	5SG	0.9357
155	A2F	0.9356
156	JBK	0.9356
157	BOA	0.9355
158	FA0	0.9353
159	5Q0	0.9353
160	E7Z	0.9351
161	HQT	0.9351
162	BDP	0.9351
163	290	0.9349
164	KDV	0.9347
165	A7W	0.9347
166	37T	0.9347
167	5QX	0.9346
168	VNL	0.9346
169	42C	0.9345
170	32X	0.9345
171	CTL	0.9344
172	ADZ	0.9344
173	M0Q	0.9344
174	KJY	0.9343
175	AZG	0.9342
176	RM1	0.9342
177	5NE	0.9341
178	5RO	0.9340
179	PEY	0.9340
180	9KT	0.9340
181	4YS	0.9338
182	3M0	0.9338
183	8MO	0.9338
184	GLC	0.9338
185	HQY	0.9337
186	DOB	0.9336
187	M0W	0.9336
188	O72	0.9334
189	5IQ	0.9333
190	7W4	0.9332
191	I3A	0.9331
192	Z5P	0.9331
193	M1H	0.9330
194	4Z4	0.9328
195	IV2	0.9326
196	N5J	0.9326
197	CFP	0.9325
198	JPZ	0.9323
199	R8V	0.9323
200	UNC	0.9322
201	BPU	0.9321
202	ES7	0.9319
203	JG8	0.9319
204	92K	0.9318
205	6NT	0.9316
206	BHA	0.9311
207	9FL	0.9311
208	0XT	0.9310
209	J9T	0.9310
210	7B4	0.9310
211	Q6T	0.9308
212	8HC	0.9307
213	5CU	0.9304
214	DX4	0.9303
215	H5B	0.9302
216	94W	0.9301
217	0W8	0.9300
218	DPZ	0.9298
219	7B3	0.9298
220	1P7	0.9297
221	HLZ	0.9297
222	FE DB1	0.9294
223	HJP	0.9294
224	M2K	0.9294
225	8ZE	0.9293
226	FOT	0.9291
227	ET2	0.9290
228	3DM	0.9290
229	7ZE	0.9288
230	5WY	0.9288
231	4JT	0.9287
232	QPR	0.9286
233	2A9	0.9282
234	6GU	0.9282
235	36R	0.9281
236	6AP	0.9280
237	BZ3	0.9277
238	GJP	0.9277
239	LI6	0.9276
240	CWM	0.9274
241	AA	0.9274
242	KIB	0.9273
243	TOF	0.9272
244	KJU	0.9271
245	NDM	0.9269
246	4XH	0.9269
247	DHQ	0.9267
248	MS9	0.9265
249	5OB	0.9265
250	B56	0.9264
251	B57	0.9264
252	TTY	0.9264
253	VOH	0.9263
254	5VM	0.9263
255	5RN	0.9263
256	LDR	0.9262
257	2LY	0.9260
258	CLW	0.9260
259	1HN	0.9260
260	CFF	0.9260
261	344	0.9259
262	LT2	0.9259
263	NDH	0.9258
264	KIA	0.9256
265	VGD	0.9256
266	3IT	0.9256
267	7MU	0.9255
268	SKA	0.9255
269	VXX	0.9253
270	209	0.9252
271	2FY	0.9248
272	BCP	0.9248
273	HH8	0.9246
274	JBQ	0.9244
275	CWJ	0.9243
276	ES2	0.9242
277	680	0.9242
278	4RU	0.9241
279	8W9	0.9241
280	ICO	0.9240
281	2HU	0.9240
282	3ID	0.9239
283	KYA	0.9234
284	92P	0.9233
285	ZVO	0.9230
286	1P8	0.9227
287	AJY	0.9226
288	1F1	0.9226
289	5NU	0.9225
290	N0Z	0.9225
291	39O	0.9224
292	9CA	0.9224
293	C2Y	0.9222
294	ES0	0.9222
295	Q7A	0.9221
296	ANF	0.9219
297	8NX	0.9218
298	0HN	0.9217
299	DBJ	0.9216
300	3NY	0.9213
301	C2U	0.9213
302	2AL	0.9212
303	ST2	0.9208
304	2ZM	0.9208
305	HH5	0.9207
306	2ZQ	0.9206
307	H33	0.9205
308	7NI	0.9204
309	Q88	0.9203
310	5NI	0.9203
311	GAL	0.9203
312	UAN	0.9201
313	TH7	0.9201
314	GZL	0.9201
315	4M4	0.9200
316	HMH	0.9199
317	0FN	0.9199
318	HKD	0.9198
319	4KL	0.9198
320	NAG	0.9197
321	ORO	0.9197
322	5B1	0.9194
323	12B	0.9194
324	0HO	0.9194
325	JU2	0.9194
326	V55	0.9193
327	JAE	0.9193
328	A29	0.9192
329	15N	0.9192
330	AKH	0.9191
331	DMD	0.9191
332	X8D	0.9190
333	PRZ	0.9190
334	IJZ	0.9189
335	3MB	0.9189
336	7HQ	0.9189
337	2F6	0.9189
338	EN1	0.9187
339	3WA	0.9187
340	8H8	0.9187
341	4NC	0.9187
342	9AP	0.9186
343	0CU	0.9185
344	5NS	0.9184
345	NOJ	0.9183
346	27B	0.9181
347	1IT	0.9181
348	BZX	0.9181
349	OVM	0.9180
350	5XC	0.9180
351	LZM	0.9179
352	069	0.9175
353	6KT	0.9174
354	M1A	0.9173
355	HHA	0.9172
356	1XN	0.9171
357	M1E	0.9167
358	PDC	0.9167
359	52C	0.9166
360	67N	0.9164
361	4AA	0.9163
362	12T	0.9162
363	SXS	0.9162
364	TIY	0.9157
365	OA3	0.9155
366	INO	0.9155
367	DHB	0.9155
368	DRG	0.9154
369	0JD	0.9154
370	GDE	0.9154
371	BK9	0.9151
372	OXC	0.9150
373	14O	0.9150
374	I6G	0.9148
375	TYL	0.9148
376	4A3	0.9148
377	GZ8	0.9147
378	173	0.9147
379	8XL	0.9146
380	PX7	0.9145
381	7VJ	0.9145
382	E7S	0.9145
383	ABI	0.9143
384	MT0	0.9143
385	6NI	0.9142
386	GM7	0.9140
387	EQT	0.9140
388	NNO	0.9140
389	42A	0.9138
390	ODO	0.9137
391	TEP	0.9137
392	6M9	0.9137
393	97T	0.9136
394	3NT	0.9136
395	6BL	0.9135
396	GJS	0.9134
397	495	0.9131
398	C9E	0.9130
399	GVG	0.9130
400	NSG	0.9128
401	JXN	0.9128
402	F0J	0.9127
403	NGA	0.9127
404	THA	0.9127
405	6RQ	0.9126
406	FYU	0.9124
407	4VS	0.9124
408	CTS	0.9123
409	4CS	0.9123
410	5WU	0.9122
411	J6W	0.9121
412	F60	0.9121
413	3HM	0.9121
414	ESI	0.9120
415	FHB	0.9119
416	1KP	0.9118
417	DHK	0.9118
418	SYV	0.9116
419	5H1	0.9116
420	PXM	0.9116
421	XIY	0.9116
422	QAT	0.9113
423	G5V	0.9110
424	E1T	0.9109
425	QUZ	0.9109
426	5VL	0.9109
427	J9Q	0.9108
428	BCU	0.9108
429	5MB	0.9108
430	MR1	0.9108
431	DEE	0.9105
432	JUG	0.9104
433	PJW	0.9104
434	3HB	0.9104
435	GAB	0.9104
436	3A9	0.9100
437	SHG	0.9100
438	LOG	0.9098
439	BZJ	0.9098
440	ES9	0.9098
441	46P	0.9097
442	EUG	0.9096
443	SJ5	0.9092
444	JND	0.9092
445	6AI	0.9092
446	NSP	0.9092
447	2BG	0.9091
448	GCU	0.9089
449	G1O	0.9088
450	ABV	0.9087
451	93K	0.9082
452	PFB	0.9081
453	NPY	0.9080
454	5GU	0.9079
455	H4N	0.9079
456	SVN	0.9079
457	HQJ	0.9078
458	30G	0.9077
459	F9Y	0.9076
460	AN3	0.9075
461	FK1	0.9073
462	HZQ	0.9073
463	SKM	0.9073
464	5WX	0.9073
465	LSA	0.9070
466	E5X	0.9070
467	G6D	0.9069
468	0F9	0.9068
469	5MI	0.9067
470	2HO	0.9067
471	MYJ	0.9066
472	OW4	0.9065
473	11S	0.9063
474	OVV	0.9062
475	68A	0.9060
476	GTQ	0.9059
477	TSS	0.9059
478	DOR	0.9058
479	8GC	0.9058
480	PD2	0.9057
481	QAS	0.9057
482	F05	0.9057
483	0RW	0.9057
484	F12	0.9055
485	NDG	0.9055
486	SOE	0.9055
487	SHA	0.9054
488	IPB	0.9054
489	ZZT	0.9054
490	BPY	0.9054
491	5RG	0.9054
492	9ZE	0.9051
493	WCE	0.9051
494	JTH	0.9050
495	HMU	0.9049
496	LGC	0.9048
497	8G0	0.9045
498	MWP	0.9045
499	FLV	0.9044
500	4BZ	0.9044
501	1M2	0.9043
502	PHH	0.9042
503	GTR	0.9041
504	W81	0.9039
505	V1T	0.9038
506	G12	0.9035
507	DIU	0.9035
508	HA7	0.9035
509	EOL	0.9033
510	SLS	0.9031
511	EV0	0.9030
512	DNA	0.9030
513	NTZ	0.9029
514	HBO	0.9028
515	82I	0.9027
516	226	0.9027
517	F31	0.9026
518	2K4	0.9025
519	AP4	0.9024
520	R9Y	0.9024
521	JDN	0.9022
522	3FH	0.9020
523	9EW	0.9020
524	34D	0.9019
525	2H5	0.9019
526	P9P	0.9018
527	5HN	0.9018
528	UEG	0.9017
529	GRE	0.9017
530	5M0	0.9016
531	E35	0.9015
532	4BL	0.9015
533	HIS	0.9014
534	GNM	0.9013
535	428	0.9012
536	SWA	0.9012
537	GDL	0.9011
538	3AB	0.9011
539	SRO	0.9011
540	JAW	0.9011
541	CK2	0.9010
542	3MG	0.9009
543	6M4	0.9009
544	6M1	0.9008
545	XX2	0.9007
546	28N	0.9007
547	SOR	0.9007
548	AW5	0.9006
549	54G	0.9006
550	EJZ	0.9006
551	D1X	0.9006
552	BHO	0.9006
553	ANN	0.9005
554	GCB	0.9004
555	3J8	0.9002
556	BRT	0.9001
557	SWD	0.9001
558	ISZ	0.9000
559	8XQ	0.9000
560	1QP	0.8999
561	CHB	0.8999
562	LZ2	0.8997
563	XXR	0.8996
564	2CK	0.8994
565	4BY	0.8994
566	1WG	0.8994
567	DIE	0.8993
568	3DO	0.8993
569	5TY	0.8993
570	AX7	0.8993
571	4P5	0.8992
572	DNC	0.8988
573	LKA	0.8988
574	6CS	0.8987
575	DNF	0.8984
576	39A	0.8984
577	BTE	0.8984
578	BZ2	0.8983
579	25W	0.8983
580	CFI	0.8982
581	6E8	0.8982
582	OQC	0.8981
583	GHM	0.8981
584	X0U	0.8981
585	HLR	0.8980
586	JYB	0.8979
587	QSB	0.8979
588	KTJ	0.8979
589	24B	0.8978
590	53C	0.8977
591	L22	0.8974
592	FBG	0.8974
593	EVA	0.8973
594	7FF	0.8973
595	1A7	0.8973
596	X05	0.8973
597	K3Q	0.8973
598	PNZ	0.8973
599	7MX	0.8973
600	UNJ	0.8970
601	NGT	0.8969
602	BE2	0.8966
603	A2G	0.8964
604	BBK	0.8963
605	1DW	0.8963
606	8NY	0.8962
607	SAL	0.8962
608	QWN	0.8960
609	18N	0.8959
610	YQA	0.8958
611	PHB	0.8958
612	OW7	0.8957
613	KBG	0.8956
614	HA5	0.8955
615	PAB	0.8954
616	ASC	0.8953
617	270	0.8952
618	BA5	0.8951
619	4V6	0.8951
620	4AN	0.8950
621	HPA	0.8947
622	F1A	0.8945
623	LDP	0.8944
624	2CQ	0.8944
625	4V2	0.8943
626	MSR	0.8943
627	NIZ	0.8942
628	ONR	0.8940
629	NPO	0.8938
630	GYE	0.8938
631	537	0.8937
632	GF4	0.8936
633	F2W	0.8935
634	JXW	0.8933
635	CKA	0.8933
636	0W1	0.8933
637	ALL	0.8931
638	JF2	0.8931
639	NCT	0.8931
640	I3E	0.8930
641	APS	0.8929
642	JBE	0.8929
643	3ZB	0.8928
644	9UL	0.8927
645	HHT	0.8926
646	ADE	0.8926
647	ASO	0.8926
648	HNQ	0.8925
649	WSD	0.8924
650	PHE	0.8924
651	6F0	0.8923
652	9TW	0.8923
653	K32	0.8923
654	N7I	0.8923
655	293	0.8922
656	GCW	0.8922
657	KW8	0.8921
658	E1K	0.8921
659	XM0	0.8919
660	2MI	0.8917
661	S60	0.8916
662	NMJ	0.8915
663	ESP	0.8915
664	60Q	0.8914
665	XQG	0.8913
666	QSH	0.8913
667	LT8	0.8912
668	IFL	0.8910
669	4I8	0.8910
670	ICB	0.8909
671	HBD	0.8909
672	8OZ	0.8908
673	HX3	0.8907
674	948	0.8907
675	HLD	0.8906
676	DBX	0.8906
677	1U6	0.8906
678	XYP	0.8906
679	ESX	0.8905
680	7WR	0.8904
681	49O	0.8904
682	3BZ	0.8903
683	X09	0.8902
684	261	0.8902
685	23A	0.8902
686	54X	0.8901
687	329	0.8900
688	L5V	0.8900
689	4SV	0.8900
690	QX2	0.8900
691	NGW	0.8899
692	10L	0.8899
693	MT5	0.8898
694	0GZ	0.8898
695	A7H	0.8897
696	K22	0.8897
697	A13	0.8896
698	WOO	0.8895
699	IHB	0.8894
700	6MP	0.8893
701	7WA	0.8892
702	JKE	0.8892
703	FBM	0.8891
704	AHR	0.8890
705	BMA	0.8890
706	BGU	0.8888
707	AX3	0.8887
708	F4E	0.8887
709	1Y6	0.8886
710	3GQ	0.8885
711	F69	0.8885
712	4WL	0.8885
713	EGR	0.8884
714	G2F	0.8884
715	F6P	0.8883
716	2ZV	0.8883
717	150	0.8882
718	IAC	0.8882
719	091	0.8881
720	BP1	0.8881
721	GLA	0.8881
722	6TZ	0.8881
723	4MA	0.8880
724	K37	0.8878
725	JF1	0.8877
726	HDH	0.8875
727	P72	0.8875
728	9TZ	0.8875
729	RMN	0.8875
730	QXW	0.8874
731	PFL	0.8873
732	2HC	0.8873
733	PHT	0.8872
734	6FZ	0.8872
735	3R6	0.8871
736	06B	0.8871
737	F4Z	0.8871
738	5MK	0.8870
739	9HX	0.8870
740	SX1	0.8869
741	3U4	0.8868
742	4XR	0.8868
743	9DA	0.8865
744	LNR	0.8864
745	FGZ	0.8864
746	GOX	0.8863
747	4HM	0.8863
748	6QF	0.8863
749	DPT	0.8863
750	PBZ	0.8863
751	M4E	0.8862
752	ZZ8	0.8860
753	IFP	0.8860
754	K17	0.8859
755	2GS	0.8858
756	AY4	0.8858
757	QWW	0.8857
758	ES6	0.8855
759	JR2	0.8855
760	KOJ	0.8854
761	J9N	0.8854
762	XM5	0.8853
763	MAN	0.8853
764	TC7	0.8853
765	826	0.8853
766	HNT	0.8852
767	TBS	0.8852
768	AC6	0.8852
769	3RK	0.8851
770	OVP	0.8848
771	IWT	0.8846
772	IOS	0.8846
773	9FE	0.8846
774	FHC	0.8846
775	4XV	0.8845
776	TXW	0.8845
777	NFM	0.8843
778	7HP	0.8843
779	EXO	0.8843
780	CN0	0.8841
781	7WV	0.8841
782	MVL	0.8841
783	JXZ	0.8840
784	RAM	0.8840
785	6FB	0.8838
786	174	0.8838
787	L99	0.8837
788	GLT	0.8836
789	X0V	0.8836
790	149	0.8836
791	GSY	0.8835
792	SNU	0.8835
793	549	0.8833
794	ARP	0.8833
795	GIO	0.8833
796	NTM	0.8832
797	FBW	0.8832
798	K6X	0.8831
799	PBA	0.8831
800	JB8	0.8831
801	XXP	0.8831
802	BPN	0.8830
803	X0W	0.8827
804	QQQ	0.8826
805	M5N	0.8825
806	EXD	0.8825
807	F9P	0.8824
808	MHK	0.8823
809	PQK	0.8823
810	ES4	0.8822
811	FBU	0.8821
812	S76	0.8820
813	FBT	0.8820
814	MAG	0.8819
815	5VJ	0.8818
816	NOY	0.8816
817	KMY	0.8816
818	FP1	0.8815
819	TZF	0.8815
820	KJ5	0.8815
821	F5B	0.8814
822	DGJ	0.8813
823	GIV	0.8813
824	SNO	0.8810
825	NVU	0.8809
826	F81	0.8808
827	YRL	0.8807
828	1X7	0.8807
829	TPA	0.8807
830	ANC	0.8805
831	PM6	0.8805
832	64C	0.8803
833	NLA	0.8803
834	Z82	0.8803
835	NGO	0.8802
836	CPZ	0.8802
837	ADK	0.8801
838	3MA	0.8801
839	P92	0.8801
840	OMD	0.8800
841	H7Y	0.8800
842	67X	0.8800
843	K82	0.8799
844	MOK	0.8797
845	4NM	0.8796
846	RPQ	0.8796
847	N3W	0.8795
848	MAJ	0.8791
849	YSO	0.8790
850	KLW	0.8789
851	HC4	0.8788
852	MT8	0.8788
853	JBZ	0.8786
854	L46	0.8786
855	P3K	0.8783
856	4ZA	0.8783
857	GO2	0.8783
858	ADA	0.8782
859	AIN	0.8780
860	3Z7	0.8779
861	GTZ	0.8778
862	R20	0.8776
863	BSP	0.8775
864	3OC	0.8775
865	3R4	0.8775
866	GT0	0.8774
867	2FG	0.8773
868	IUP	0.8772
869	GAF	0.8772
870	A5E	0.8771
871	PHU	0.8771
872	INS	0.8771
873	OTR	0.8770
874	J01	0.8770
875	51R	0.8768
876	LZB	0.8767
877	EMZ	0.8764
878	PYD	0.8762
879	86L	0.8761
880	1AL	0.8760
881	O2A	0.8758
882	H6B	0.8758
883	3VX	0.8758
884	4XS	0.8758
885	XDE	0.8758
886	A65	0.8756
887	45C	0.8756
888	GOG	0.8755
889	BNT	0.8755
890	FUD	0.8755
891	0BP	0.8755
892	1WD	0.8753
893	2JK	0.8752
894	JA8	0.8752
895	MJ2	0.8752
896	JFD	0.8752
897	ZZ3	0.8751
898	TH0	0.8751
899	GV9	0.8749
900	4SX	0.8748
901	AEZ	0.8747
902	OTD	0.8747
903	GCV	0.8744
904	1WC	0.8744
905	EKZ	0.8743
906	IBM	0.8743
907	TVP	0.8742
908	582	0.8742
909	4NB	0.8742
910	TAG	0.8741
911	H4E	0.8740
912	JKZ	0.8740
913	5LA	0.8740
914	259	0.8740
915	GTC	0.8740
916	K44	0.8739
917	EYK	0.8738
918	1GN	0.8737
919	RH1	0.8736
920	IF7	0.8736
921	3BU	0.8735
922	2O6	0.8735
923	M1Z	0.8734
924	0LH	0.8729
925	IBF	0.8728
926	3Y7	0.8727
927	MD6	0.8727
928	RUY	0.8726
929	AMH	0.8725
930	UFV	0.8725
931	RZH	0.8723
932	KGK	0.8721
933	SG2	0.8721
934	SKF	0.8721
935	6OT	0.8720
936	L7T	0.8720
937	1MC	0.8720
938	2MN	0.8719
939	M6Z	0.8719
940	GIM	0.8719
941	X6X	0.8718
942	QUS	0.8718
943	GXL	0.8718
944	H62	0.8718
945	QBM	0.8717
946	BBF	0.8715
947	B2J	0.8714
948	SNG	0.8714
949	MNS	0.8714
950	8NB	0.8713
951	4FH	0.8713
952	8GK	0.8713
953	363	0.8711
954	PA1	0.8710
955	FH2	0.8710
956	BCF	0.8709
957	DA4	0.8708
958	MBG	0.8708
959	RNO	0.8708
960	23J	0.8707
961	43M	0.8706
962	MPV	0.8706
963	FDK	0.8705
964	XCZ	0.8704
965	39U	0.8704
966	TDR	0.8704
967	URF	0.8704
968	HTP	0.8703
969	K25	0.8702
970	7I2	0.8702
971	Q02	0.8701
972	7MK	0.8700
973	AMG	0.8700
974	MCT	0.8699
975	717	0.8699
976	1Z6	0.8695
977	ZEC	0.8695
978	DMJ	0.8694
979	N2Z	0.8694
980	5MH	0.8694
981	HFB	0.8694
982	HX4	0.8693
983	S0E	0.8693
984	X11	0.8689
985	5UC	0.8689
986	4HO	0.8689
987	PIM	0.8689
988	XYD	0.8688
989	54Z	0.8686
990	5CL	0.8685
991	4JO	0.8684
992	WS7	0.8684
993	DQN	0.8682
994	6X9	0.8678
995	9PY	0.8677
996	BHQ	0.8675
997	TFU	0.8675
998	4ZC	0.8675
999	3TJ	0.8672
1000	JZ3	0.8672
1001	HBA	0.8671
1002	G4D	0.8669
1003	SYA	0.8668
1004	JP2	0.8668
1005	MNM	0.8667
1006	JZ2	0.8667
1007	E3D	0.8667
1008	ICP	0.8667
1009	IUR	0.8665
1010	FB1	0.8664
1011	QIC	0.8663
1012	DK1	0.8661
1013	2AC	0.8661
1014	PZM	0.8661
1015	BIO	0.8659
1016	SN4	0.8659
1017	XQK	0.8656
1018	VNJ	0.8655
1019	FAN	0.8655
1020	ST1	0.8654
1021	XBZ	0.8654
1022	EUE	0.8653
1023	4JJ	0.8653
1024	7VP	0.8653
1025	DHY	0.8651
1026	IND	0.8651
1027	NBG	0.8650
1028	LQ2	0.8650
1029	2MP	0.8648
1030	R8S	0.8646
1031	CCV	0.8646
1032	FA1	0.8645
1033	FSW	0.8644
1034	HPT	0.8640
1035	ZWZ	0.8640
1036	WBU	0.8640
1037	34A	0.8639
1038	MZG	0.8638
1039	36E	0.8638
1040	YIO	0.8634
1041	M4S	0.8634
1042	9LI	0.8633
1043	TIU	0.8633
1044	2GQ	0.8632
1045	4CL	0.8629
1046	4VY	0.8629
1047	4NO	0.8628
1048	M78	0.8626
1049	61M	0.8624
1050	H8N	0.8623
1051	ZME	0.8622
1052	3SK	0.8622
1053	JXK	0.8621
1054	QIV	0.8620
1055	H4B	0.8619
1056	GLY PRO	0.8619
1057	AEF	0.8617
1058	0R0	0.8617
1059	505	0.8616
1060	FBV	0.8616
1061	878	0.8616
1062	MWJ	0.8616
1063	FA3	0.8615
1064	DHR	0.8615
1065	PCI	0.8615
1066	EPR	0.8610
1067	JIF	0.8609
1068	BHS	0.8609
1069	BNL	0.8608
1070	SW7	0.8607
1071	36Y	0.8606
1072	MPK	0.8605
1073	PAC	0.8605
1074	E7R	0.8603
1075	4ZE	0.8603
1076	MWM	0.8600
1077	A1U	0.8600
1078	BR9	0.8600
1079	CIY	0.8599
1080	64E	0.8599
1081	BIK	0.8599
1082	FCR	0.8598
1083	HRM	0.8595
1084	795	0.8594
1085	UQ	0.8594
1086	DHC	0.8594
1087	27Y	0.8593
1088	0FR	0.8593
1089	QMS	0.8592
1090	MS0	0.8592
1091	N1E	0.8591
1092	4VP	0.8591
1093	KBB	0.8587
1094	F3B	0.8585
1095	SVD	0.8584
1096	R6T	0.8581
1097	RHU	0.8580
1098	QOS	0.8572
1099	P9E	0.8571
1100	NCD	0.8569
1101	CFA	0.8567
1102	K5W	0.8567
1103	BDF	0.8561
1104	MXX	0.8561
1105	AC2	0.8561
1106	4J8	0.8558
1107	FQI	0.8551
1108	TLD	0.8550
1109	JRB	0.8549
1110	VM1	0.8548
1111	D3G	0.8547
1112	NK2	0.8547
1113	GAG	0.8535
1114	F4K	0.8532
1115	2QC	0.8528
1116	6DP	0.8524
1117	DDU	0.8517
1118	KIF	0.8516

Ligand no: 2; Ligand: NAP; Similar ligands found: 4

No:	Ligand	Similarity coefficient
1	TXD	0.9146
2	6V0	0.9079
3	AP0	0.8967
4	TXE	0.8646

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

Pocket No.: 1; Query (leader) PDB : 4XT8; Ligand: TMQ; 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: 4xt8.bio1) has 42 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 2; Query (leader) PDB : 4XT8; Ligand: TMQ; 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: 4xt8.bio1) has 42 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 3; Query (leader) PDB : 4XT8; Ligand: NAP; 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: 4xt8.bio1) has 39 residues
No:	Leader PDB	Ligand	Sequence Similarity

Pocket No.: 4; Query (leader) PDB : 4XT8; Ligand: NAP; 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: 4xt8.bio1) has 39 residues
No:	Leader PDB	Ligand	Sequence Similarity

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