Receptor
PDB id Resolution Class Description Source Keywords
1KIC 1.6 Å EC: 3.2.2.1 INOSINE-ADENOSINE-GUANOSINE PREFERRING NUCLEOSIDE HYDROLASE TRYPANOSOMA VIVAX: ASP10ALA MUTANT IN COMPLEX WITH INOSINE TRYPANOSOMA VIVAX ROSSMANN-FOLD-LIKE MOTIF HYDROLASE
Ref.: ENZYME-SUBSTRATE INTERACTIONS IN THE PURINE-SPECIFI NUCLEOSIDE HYDROLASE FROM TRYPANOSOMA VIVAX. J.BIOL.CHEM. V. 277 15938 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:328;
B:328;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
NI A:701;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
NOS A:801;
A:803;
A:804;
B:802;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
268.226 C10 H12 N4 O5 c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EPW 1.3 Å EC: 3.2.2.1 CRYSTAL STRUCTURE OF TRYPANOSOMA VIVAX NUCLEOSIDE HYDROLASE WITH THE INHIBITOR (2R,3R,4S)-1-[(4-HYDROXY-5H-PYRROLO[3,2-D ]PYRIMIDIN-7-YL)METHYL]-2-(HYDROXYMETHYL)PYRROLIDIN-3,4-DI TRYPANOSOMA VIVAX ROSSMANN FOLD ACTIVE SITE LOOPS AROMATIC STACKING HYDROLA
Ref.: CRYSTAL STRUCTURES OF T. VIVAX NUCLEOSIDE HYDROLASE COMPLEX WITH NEW POTENT AND SPECIFIC INHIBITORS. BIOCHIM.BIOPHYS.ACTA V.1794 953 2009
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B9G Ki = 19 uM IMH C11 H14 N4 O4 c1c(c2c([n....
2 3EPW Ki = 4.4 nM JMQ C12 H16 N4 O4 c1c(c2c([n....
3 2FF1 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
4 1KIC - NOS C10 H12 N4 O5 c1nc2c(n1[....
5 1R4F - AD3 C11 H14 N4 O4 c1cnc(c2c1....
6 1KIE - AD3 C11 H14 N4 O4 c1cnc(c2c1....
7 3EPX Ki = 10.8 nM IMQ C15 H18 N2 O3 c1cc2cccnc....
8 1HP0 Ki = 0.2 uM AD3 C11 H14 N4 O4 c1cnc(c2c1....
9 2FF2 Ki = 6.2 nM IMH C11 H14 N4 O4 c1c(c2c([n....
10 4I71 Ki = 18 nM AGV C12 H17 N5 O3 c1c(c2c([n....
11 4I74 - MBY C12 H15 N3 O4 S c1c(c2c(s1....
12 4I73 Ki = 190 nM MBY C12 H15 N3 O4 S c1c(c2c(s1....
13 4I72 Ki = 0.9 nM UA2 C11 H15 N5 O3 c1c(c2c([n....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NOS; Similar ligands found: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 NOS 1 1
2 IMP 0.724638 0.835616
3 IDP 0.675676 0.849315
4 SNI 0.646154 0.953846
5 R5I 0.620253 0.849315
6 R7I 0.620253 0.849315
7 SIB 0.604938 0.833333
8 GMP 0.549296 0.940298
9 6SW 0.518519 0.819444
10 7CI 0.473684 0.96875
11 DI 0.463415 0.766234
12 13A 0.453333 0.7625
13 CFE 0.447368 0.909091
14 4UO 0.445946 0.910448
15 XTS 0.445946 0.910448
16 G 0.406977 0.813333
17 5GP 0.406977 0.813333
Similar Ligands (3D)
Ligand no: 1; Ligand: NOS; Similar ligands found: 521
No: Ligand Similarity coefficient
1 ADN 1.0000
2 FMB 0.9974
3 9DI 0.9970
4 IMH 0.9969
5 FMC 0.9965
6 FM1 0.9961
7 TBN 0.9947
8 5N5 0.9939
9 AD3 0.9908
10 A 0.9906
11 1DA 0.9897
12 UA2 0.9864
13 XYA 0.9842
14 TAL 0.9839
15 A4D 0.9829
16 5AD 0.9811
17 MDR 0.9803
18 6MD 0.9789
19 IMG 0.9779
20 HPR 0.9769
21 PRH 0.9769
22 MTP 0.9769
23 5ID 0.9767
24 FM2 0.9765
25 2FA 0.9755
26 MTA 0.9743
27 5UD 0.9739
28 6CR 0.9735
29 MZR 0.9731
30 5CD 0.9730
31 FTU 0.9730
32 Y3J 0.9714
33 EKH 0.9694
34 MTM 0.9691
35 5FD 0.9668
36 NWW 0.9666
37 ARJ 0.9666
38 NOC 0.9660
39 3D1 0.9655
40 8OX 0.9647
41 MTH 0.9641
42 MTI 0.9636
43 DBM 0.9631
44 RAB 0.9631
45 5F1 0.9622
46 5NB 0.9618
47 3AD 0.9608
48 RPP 0.9598
49 URI 0.9582
50 2FD 0.9572
51 DNB 0.9562
52 F01 0.9562
53 3BH 0.9559
54 26A 0.9547
55 NWQ 0.9546
56 7D7 0.9525
57 CL9 0.9524
58 THM 0.9508
59 PUR 0.9508
60 GNG 0.9471
61 MG7 0.9470
62 5I5 0.9452
63 CTN 0.9449
64 CC5 0.9444
65 DCF 0.9441
66 HO4 0.9400
67 5BT 0.9398
68 B86 0.9393
69 0DN 0.9387
70 M2T 0.9386
71 AFX 0.9357
72 MCF 0.9346
73 RFZ 0.9326
74 MCY 0.9323
75 ZAS 0.9315
76 EP4 0.9310
77 RBV 0.9309
78 3L1 0.9308
79 TIZ 0.9305
80 3DT 0.9300
81 DUR 0.9293
82 NNR 0.9291
83 5MD 0.9287
84 SCT 0.9276
85 N8M 0.9272
86 2TU 0.9263
87 GA2 0.9258
88 CTD 0.9253
89 PIR 0.9244
90 CDY 0.9243
91 ZYV 0.9235
92 3DH 0.9234
93 I5A 0.9227
94 TIA 0.9225
95 ID2 0.9224
96 H7S 0.9224
97 DIH 0.9223
98 NEC 0.9205
99 DCZ 0.9203
100 DK4 0.9202
101 NQ7 0.9189
102 8HG 0.9188
103 5AE 0.9187
104 GPK 0.9181
105 TO1 0.9179
106 38B 0.9167
107 NEO 0.9167
108 15Q 0.9166
109 Z8B 0.9158
110 Z15 0.9155
111 3CA 0.9144
112 NIR 0.9143
113 TR7 0.9134
114 Z57 0.9132
115 UUA 0.9121
116 5P7 0.9117
117 XYP AHR 0.9115
118 AHU 0.9114
119 KF5 0.9113
120 9UL 0.9110
121 GPQ 0.9109
122 1SF 0.9107
123 8DA 0.9105
124 XDN XYP 0.9103
125 ZJB 0.9097
126 MPU 0.9090
127 XYP XDN 0.9089
128 DBS 0.9086
129 GPU 0.9086
130 URD 0.9080
131 XDL XYP 0.9079
132 GEO 0.9072
133 6J3 0.9071
134 MBY 0.9067
135 TMC 0.9065
136 JMQ 0.9063
137 JVQ 0.9061
138 RVD 0.9060
139 X29 0.9058
140 3RP 0.9058
141 ACE TRP 0.9057
142 SGV 0.9055
143 XYP XYS 0.9055
144 SP1 0.9055
145 92O 0.9054
146 LLT 0.9054
147 XYP XYP 0.9050
148 C2M 0.9049
149 XYS XYS 0.9049
150 ANU 0.9049
151 XIF XYP 0.9047
152 XYP XIF 0.9047
153 IM5 0.9043
154 NE1 0.9041
155 28A 0.9039
156 CMP 0.9036
157 THU 0.9036
158 XIL 0.9036
159 1Q4 0.9034
160 LVY 0.9027
161 CTE 0.9027
162 EZN 0.9026
163 JF8 0.9020
164 EAT 0.9020
165 RP1 0.9011
166 P2L 0.9010
167 SGP 0.9009
168 QQX 0.9005
169 AGV 0.8999
170 AOC 0.8998
171 N8Z 0.8996
172 TYU 0.8995
173 DTE 0.8995
174 AR3 0.8986
175 B5A 0.8985
176 S1D 0.8984
177 QQY 0.8982
178 D1M 0.8979
179 TRP 0.8978
180 AUV 0.8978
181 ACK 0.8978
182 5JT 0.8976
183 ZEB 0.8976
184 IXG 0.8976
185 A4V 0.8973
186 TI7 0.8972
187 AMP 0.8966
188 78U 0.8963
189 HBI 0.8961
190 5BX 0.8957
191 PE2 0.8957
192 A4G 0.8951
193 1FL 0.8951
194 DDU 0.8951
195 DKZ 0.8950
196 XYS XYP 0.8948
197 0GA 0.8947
198 OUA 0.8943
199 Q5M 0.8943
200 4K2 0.8940
201 JSX 0.8940
202 ZIQ 0.8936
203 WCU 0.8936
204 2GD 0.8935
205 ELH 0.8935
206 GFE 0.8934
207 DKX 0.8930
208 ETV 0.8927
209 DHZ 0.8927
210 4GU 0.8926
211 M01 0.8925
212 H4B 0.8925
213 TH4 0.8920
214 YE6 0.8915
215 B21 0.8914
216 VCE 0.8909
217 AOJ 0.8901
218 CJB 0.8900
219 69K 0.8897
220 ITW 0.8893
221 1KN 0.8888
222 1ZC 0.8884
223 GLC IFM 0.8883
224 22L 0.8878
225 272 0.8876
226 C1Y 0.8876
227 EAJ 0.8874
228 CQW 0.8874
229 A3N 0.8873
230 X2M 0.8868
231 96Z 0.8866
232 HVE 0.8863
233 JA3 0.8862
234 2QU 0.8862
235 TH1 0.8862
236 EXX 0.8862
237 SA0 0.8861
238 IMK 0.8858
239 NXB 0.8857
240 17C 0.8854
241 H2B 0.8854
242 LTN 0.8852
243 ID8 0.8851
244 RVC 0.8851
245 Z17 0.8850
246 SX3 0.8850
247 BRD 0.8849
248 0J4 0.8849
249 4OG 0.8847
250 R9G 0.8846
251 5V7 0.8844
252 2L2 0.8843
253 Z2T 0.8842
254 NAL 0.8838
255 QMR 0.8837
256 IMQ 0.8833
257 BVD 0.8832
258 SRA 0.8829
259 Q9T 0.8828
260 FMP 0.8827
261 C0Y 0.8823
262 BGC GLC 0.8823
263 2JX 0.8820
264 IM4 0.8819
265 NEU 0.8818
266 ABM 0.8818
267 Y70 0.8817
268 K80 0.8815
269 ALN 0.8815
270 RVB 0.8815
271 45A 0.8815
272 DTR 0.8814
273 CX5 0.8814
274 N5O 0.8813
275 C0H 0.8810
276 VBC 0.8810
277 3D8 0.8810
278 88R 0.8810
279 BGC GAL 0.8810
280 TLF 0.8809
281 SY4 0.8809
282 EXG 0.8807
283 AVX 0.8806
284 FWD 0.8804
285 092 0.8802
286 3WO 0.8801
287 3WN 0.8801
288 Q4G 0.8800
289 64I 0.8799
290 2DL 0.8798
291 XFE 0.8798
292 BDJ 0.8796
293 XYP XIM 0.8795
294 Q2S 0.8795
295 WV7 0.8795
296 CJZ 0.8794
297 ERJ 0.8791
298 TCC 0.8789
299 JFS 0.8789
300 GLC 7LQ 0.8789
301 KP2 0.8789
302 AWE 0.8788
303 EXL 0.8788
304 JO5 0.8788
305 DGO MAN 0.8787
306 4F0 0.8787
307 FT1 0.8787
308 3Y7 0.8786
309 W29 0.8785
310 3IP 0.8783
311 E1N 0.8781
312 0HY 0.8781
313 M02 0.8780
314 2L1 0.8779
315 MEX 0.8776
316 OVE 0.8775
317 AVA 0.8773
318 4AB 0.8773
319 A7M 0.8773
320 OCZ 0.8768
321 Q0K 0.8768
322 MQR 0.8768
323 CWD 0.8767
324 DBQ 0.8767
325 NIY 0.8766
326 JGB 0.8765
327 MFR 0.8765
328 LL1 0.8765
329 EXR 0.8764
330 A7K 0.8763
331 3TC 0.8762
332 3AM 0.8758
333 103 0.8758
334 X6P 0.8758
335 PF1 0.8755
336 Q2R 0.8754
337 KWB 0.8754
338 7AP 0.8753
339 FT6 0.8751
340 EF2 0.8750
341 GAL FUC 0.8747
342 GLC DMJ 0.8747
343 BBY 0.8746
344 IWH 0.8744
345 14Z 0.8744
346 S0G 0.8744
347 848 0.8744
348 28B 0.8744
349 QME 0.8743
350 G30 0.8742
351 CMU 0.8742
352 J47 0.8741
353 H75 0.8741
354 0SY 0.8740
355 CH8 0.8740
356 2KU 0.8739
357 GL6 0.8738
358 ZSP 0.8736
359 6J9 0.8735
360 TCL 0.8734
361 BP3 0.8733
362 AMP MG 0.8733
363 0QV 0.8733
364 6U5 0.8730
365 TDI 0.8730
366 M5H 0.8729
367 MMA XYP 0.8728
368 WS6 0.8726
369 4NR 0.8725
370 GDQ GLC 0.8724
371 5E5 0.8720
372 DS8 0.8720
373 AC2 0.8719
374 2UD 0.8718
375 885 0.8717
376 BIO 0.8716
377 LOX XYP 0.8716
378 B1T 0.8712
379 DGO Z61 0.8711
380 6EL 0.8710
381 BGC BMA 0.8710
382 0J2 0.8709
383 7D1 MAN 0.8708
384 ZEA 0.8708
385 CUT 0.8708
386 3SU 0.8704
387 DXK 0.8704
388 FPL 0.8703
389 38E 0.8700
390 RNK 0.8700
391 0OK 0.8700
392 QNI 0.8700
393 MAN IFM 0.8699
394 1A5 0.8696
395 0FR 0.8693
396 7ZL 0.8693
397 A3G 0.8689
398 M0N 0.8688
399 BC3 0.8688
400 AX8 0.8686
401 51Y 0.8684
402 833 0.8684
403 A4B 0.8680
404 FB4 0.8679
405 7NU 0.8679
406 5E4 0.8677
407 RR7 GLC 0.8676
408 9CE 0.8675
409 16Z 0.8675
410 BHS 0.8673
411 4E5 0.8671
412 DAH 0.8669
413 A4N 0.8668
414 9FH 0.8667
415 A4Q 0.8667
416 HHV 0.8663
417 YUG 0.8661
418 IFM BGC 0.8661
419 RPN 0.8661
420 BWD 0.8661
421 EQU 0.8661
422 R9Q 0.8660
423 IQW 0.8660
424 LDC 0.8660
425 PZ8 0.8657
426 LZJ 0.8657
427 2QV 0.8656
428 TMP 0.8656
429 3VW 0.8653
430 U4J 0.8652
431 1YO 0.8651
432 PVQ 0.8650
433 KCH 0.8650
434 CUH 0.8649
435 B4L 0.8648
436 6NZ 0.8648
437 DA 0.8647
438 6ZW 0.8646
439 4WF 0.8645
440 XMP 0.8644
441 C4E 0.8644
442 4L2 0.8643
443 3QI 0.8640
444 KUP 0.8638
445 X48 0.8638
446 4P8 0.8634
447 KYN 0.8633
448 3AK 0.8632
449 IMB 0.8632
450 CPW 0.8631
451 GNW 0.8630
452 8BR 0.8629
453 TVZ 0.8629
454 AJ4 0.8628
455 DG 0.8625
456 ZEZ 0.8624
457 LM7 0.8624
458 BP6 0.8623
459 8OB 0.8623
460 DIF 0.8621
461 LU2 0.8621
462 7L4 0.8620
463 IMV 0.8620
464 L5D 0.8620
465 H70 0.8619
466 CGW 0.8619
467 6J5 0.8619
468 DNQ 0.8618
469 2AM 0.8616
470 145 0.8615
471 WVV 0.8615
472 MXD 0.8615
473 IOS 0.8612
474 MIL 0.8611
475 42R 0.8610
476 27M 0.8608
477 AUT 0.8606
478 3WJ 0.8606
479 MUK 0.8606
480 RK4 0.8604
481 BMA BMA 0.8598
482 DGP 0.8594
483 MJ5 0.8591
484 IWD 0.8591
485 FCW 0.8590
486 AX5 0.8588
487 47X 0.8588
488 6HO 0.8586
489 7EH 0.8584
490 5NN 0.8583
491 PW1 0.8580
492 6DE 0.8578
493 A5K 0.8578
494 IQQ 0.8577
495 N1Y 0.8576
496 1VK 0.8573
497 B2L 0.8570
498 NI9 0.8570
499 OA1 0.8570
500 4FF 0.8566
501 G14 0.8564
502 1XS 0.8563
503 A6H 0.8562
504 EMU 0.8562
505 G6P 0.8558
506 MAN MNM 0.8558
507 IOP 0.8557
508 GN6 0.8555
509 HA6 0.8552
510 8D6 0.8549
511 LWS 0.8546
512 724 0.8545
513 ARP 0.8544
514 78P 0.8541
515 F40 0.8541
516 NIA 0.8533
517 4I5 0.8524
518 ZRK 0.8521
519 BGC BGC 0.8520
520 A4T 0.8519
521 TGW 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EPW; Ligand: JMQ; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 3epw.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKN DNB 33.2278
2 3MKN DNB 33.2278
3 1YOE RIB 38.1988
4 1YOE RIB 38.1988
Pocket No.: 2; Query (leader) PDB : 3EPW; Ligand: JMQ; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3epw.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3MKN DNB 33.2278
2 3MKN DNB 33.2278
3 1YOE RIB 38.1988
4 1YOE RIB 38.1988
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