Receptor
PDB id Resolution Class Description Source Keywords
6L50 1.95 Å EC: 3.4.21.91 CRYSTAL STRUCTURE OF ZIKA NS2B-NS3 PROTEASE WITH COMPOUND 16 ZIKA VIRUS VIRAL PROTEASE PROTEASE INHIBITOR COMPLEX VIRAL PROTEIN
Ref.: IDENTIFICATION AND STRUCTURAL CHARACTERIZATION OF S MOLECULE FRAGMENTS TARGETING ZIKA VIRUS NS2B-NS3 PR ANTIVIRAL RES. V. 175 04707 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
E60 H:201;
 Valid;
 none;
 submit data
133.192 C3 H3 N O S2 C1C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6Y3B 1.59 Å EC: 3.4.21.91 CRYSTAL STRUCTURE OF UNLINKED NS2B-NS3 PROTEASE FROM ZIKA VI COMPLEX WITH INHIBITOR MI-2110 ZIKA VIRUS FLAVIVIRIN SERINE PROTEASE VIRAL PROTEIN NS2B-NS3 ZIKA V
Ref.: STRUCTURE-BASED MACROCYCLIZATION OF SUBSTRATE ANALO NS2B-NS3 PROTEASE INHIBITORS OF ZIKA, WEST NILE AND VIRUSES. CHEMMEDCHEM V. 15 1439 2020
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6L50 - E60 C3 H3 N O S2 C1C(=O)NC(....
2 6KK2 - D9U C32 H54 N10 O5 [H]/N=C(N)....
3 5ZOB - 2UE ARG ARG ARG 00S n/a n/a
4 5H4I - 7HQ C8 H8 N2 O c1ccc2c(c1....
5 6KK4 - DE0 C31 H52 N10 O5 [H]/N=C(/N....
6 6KK5 - DE6 C31 H52 N10 O5 [H]/N=C(/N....
7 5ZMQ - PAC DLY DLY DAR n/a n/a
8 6Y3B - O7N C30 H50 N10 O5 [H]/N=C(/N....
9 6JPW - SER C0F GLY LYS ARG LYS n/a n/a
10 6KK6 - DV0 C31 H52 N10 O5 [H]/N=C(/N....
11 5ZMS - 2UE DLY LYS DAR n/a n/a
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 6L50 - E60 C3 H3 N O S2 C1C(=O)NC(....
2 6KK2 - D9U C32 H54 N10 O5 [H]/N=C(N)....
3 5ZOB - 2UE ARG ARG ARG 00S n/a n/a
4 5H4I - 7HQ C8 H8 N2 O c1ccc2c(c1....
5 6KK4 - DE0 C31 H52 N10 O5 [H]/N=C(/N....
6 6KK5 - DE6 C31 H52 N10 O5 [H]/N=C(/N....
7 5ZMQ - PAC DLY DLY DAR n/a n/a
8 6Y3B - O7N C30 H50 N10 O5 [H]/N=C(/N....
9 6JPW - SER C0F GLY LYS ARG LYS n/a n/a
10 6KK6 - DV0 C31 H52 N10 O5 [H]/N=C(/N....
11 5ZMS - 2UE DLY LYS DAR n/a n/a
12 6KK3 - DUU C32 H54 N10 O5 [H]/N=C(N)....
50% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 6L50 - E60 C3 H3 N O S2 C1C(=O)NC(....
2 6KK2 - D9U C32 H54 N10 O5 [H]/N=C(N)....
3 5ZOB - 2UE ARG ARG ARG 00S n/a n/a
4 5H4I - 7HQ C8 H8 N2 O c1ccc2c(c1....
5 6KK4 - DE0 C31 H52 N10 O5 [H]/N=C(/N....
6 6KK5 - DE6 C31 H52 N10 O5 [H]/N=C(/N....
7 5ZMQ - PAC DLY DLY DAR n/a n/a
8 6Y3B - O7N C30 H50 N10 O5 [H]/N=C(/N....
9 6JPW - SER C0F GLY LYS ARG LYS n/a n/a
10 6KK6 - DV0 C31 H52 N10 O5 [H]/N=C(/N....
11 5ZMS - 2UE DLY LYS DAR n/a n/a
12 3U1I Ki = 5.6 uM BEZ NLE LYS ARG OAR n/a n/a
13 6KK3 - DUU C32 H54 N10 O5 [H]/N=C(N)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E60; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 E60 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: E60; Similar ligands found: 538
No: Ligand Similarity coefficient
1 24T 0.9883
2 DMG 0.9880
3 284 0.9866
4 HYN 0.9839
5 CEJ 0.9821
6 25T 0.9820
7 CRS 0.9806
8 RCO 0.9793
9 BVF 0.9767
10 3CH 0.9761
11 M3T 0.9757
12 B3R 0.9757
13 HGQ 0.9743
14 HEW 0.9743
15 CIG 0.9737
16 CYT 0.9737
17 MLA 0.9734
18 LG5 0.9734
19 URA 0.9726
20 LG3 0.9724
21 MLI 0.9709
22 1DH 0.9708
23 GXE 0.9704
24 HHQ 0.9700
25 CYH 0.9697
26 XIX 0.9697
27 C5J 0.9690
28 26D 0.9684
29 8GF 0.9666
30 DUC 0.9656
31 CYS 0.9654
32 HAI 0.9644
33 HIU 0.9623
34 SER 0.9616
35 V1L 0.9610
36 HHN 0.9606
37 HGW 0.9603
38 MBN 0.9601
39 IPH 0.9599
40 2KT 0.9597
41 8CL 0.9594
42 TTO 0.9593
43 CXL 0.9592
44 285 0.9586
45 3AP 0.9578
46 PIH 0.9575
47 GOL 0.9573
48 DSN 0.9572
49 AMC 0.9567
50 WOT 0.9558
51 MZ0 0.9556
52 4AP 0.9555
53 MZY 0.9555
54 2AP 0.9550
55 MZW 0.9543
56 LGA 0.9537
57 7EX 0.9536
58 KG7 0.9535
59 PYZ 0.9529
60 NVI 0.9528
61 3ZQ 0.9526
62 JZ6 0.9523
63 2IM 0.9517
64 HVK 0.9516
65 MMZ 0.9515
66 3PY 0.9515
67 BYZ 0.9504
68 9PO 0.9502
69 3MT 0.9502
70 DTL 0.9488
71 5KX 0.9476
72 TMT 0.9472
73 IDH 0.9470
74 DTI 0.9469
75 TMZ 0.9468
76 AMT 0.9463
77 4MZ 0.9458
78 4JU 0.9457
79 SAR 0.9454
80 ES3 0.9453
81 A2Q 0.9453
82 280 0.9450
83 HPY 0.9447
84 2MZ 0.9446
85 3GR 0.9445
86 5MP 0.9435
87 93B 0.9430
88 FPI 0.9430
89 1MZ 0.9425
90 HBX 0.9423
91 DGY 0.9421
92 1CB 0.9421
93 282 0.9419
94 40O 0.9411
95 BEW 0.9399
96 AAE 0.9398
97 OHG 0.9396
98 ATQ 0.9393
99 BVC 0.9392
100 ABN 0.9387
101 HRZ 0.9386
102 RSF 0.9385
103 3TR 0.9383
104 HVQ 0.9382
105 PY7 0.9381
106 OXE 0.9378
107 SYN 0.9376
108 LG4 0.9371
109 BAQ 0.9363
110 2DR 0.9358
111 MR3 0.9358
112 PYF 0.9358
113 2MH 0.9353
114 BAL 0.9351
115 MEU 0.9348
116 ABA 0.9348
117 HSL 0.9346
118 278 0.9344
119 M2H 0.9343
120 DXX 0.9338
121 L89 0.9336
122 APY 0.9336
123 H3M 0.9332
124 4XX 0.9332
125 BVG 0.9331
126 HGY 0.9329
127 CAQ 0.9329
128 FP2 0.9326
129 BUA 0.9322
130 YAN 0.9321
131 DMI 0.9320
132 HQE 0.9307
133 25R 0.9303
134 L60 0.9303
135 1AN 0.9295
136 PXY 0.9294
137 MAK 0.9292
138 OXL 0.9292
139 23W 0.9281
140 76X 0.9279
141 OXD 0.9278
142 MB3 0.9276
143 FW5 0.9276
144 NBE 0.9275
145 EGD 0.9274
146 47J 0.9273
147 2AF 0.9269
148 938 0.9268
149 ECE 0.9266
150 1DU 0.9262
151 PLQ 0.9259
152 C2N 0.9255
153 DA1 0.9251
154 HSE 0.9250
155 GBL 0.9246
156 RP7 0.9240
157 3OH 0.9232
158 PCR 0.9229
159 HOW 0.9227
160 PYJ 0.9226
161 J1Z 0.9226
162 MTD 0.9223
163 FOA 0.9221
164 OXM 0.9217
165 1PT 0.9215
166 C2A 0.9214
167 BP9 0.9210
168 2CH 0.9209
169 SMB 0.9206
170 FPN 0.9205
171 PUT 0.9204
172 2AI 0.9199
173 DAL 0.9199
174 HUI 0.9198
175 MMU 0.9197
176 MCT 0.9192
177 3CE 0.9188
178 VAL 0.9187
179 HTS 0.9186
180 6MH 0.9185
181 275 0.9181
182 TM4 0.9179
183 4JJ 0.9178
184 4CL 0.9175
185 4HO 0.9173
186 1MR 0.9172
187 XYD 0.9172
188 39J 0.9171
189 BR9 0.9170
190 DCY 0.9170
191 3MC 0.9167
192 KIV 0.9167
193 JZ2 0.9166
194 PYG 0.9164
195 DBB 0.9163
196 2CM 0.9161
197 XYP 0.9161
198 2AC 0.9159
199 IOL 0.9159
200 B24 0.9157
201 URF 0.9155
202 MTG 0.9155
203 MBD 0.9154
204 TH0 0.9151
205 TM7 0.9150
206 AHR 0.9146
207 SLP 0.9145
208 PYR 0.9144
209 1MC 0.9143
210 XBZ 0.9142
211 HSM 0.9142
212 BML 0.9139
213 DUB 0.9139
214 2C9 0.9137
215 TDR 0.9134
216 34A 0.9128
217 9CL 0.9125
218 2HA 0.9125
219 3FA 0.9124
220 PYC 0.9121
221 6SP 0.9121
222 2MY 0.9119
223 GMN 0.9118
224 KSW 0.9117
225 265 0.9117
226 FFP 0.9114
227 2MP 0.9113
228 LAC 0.9110
229 4CH 0.9110
230 TZC 0.9110
231 92Z 0.9108
232 JZ0 0.9107
233 PRI 0.9107
234 PRO 0.9107
235 2RA 0.9101
236 2EZ 0.9100
237 JAB 0.9100
238 FLM 0.9100
239 WBU 0.9097
240 8LG 0.9097
241 43M 0.9089
242 IVA 0.9088
243 273 0.9088
244 5UC 0.9087
245 4JN 0.9086
246 LDU 0.9084
247 93Q 0.9083
248 2OP 0.9078
249 3MH 0.9077
250 9X7 0.9076
251 JBN 0.9075
252 GXV 0.9075
253 4HS 0.9071
254 4SD 0.9070
255 1SP 0.9069
256 HAE 0.9064
257 286 0.9060
258 4JO 0.9058
259 TP5 0.9055
260 THR 0.9054
261 5MH 0.9051
262 D2P 0.9049
263 CP 0.9049
264 B20 0.9048
265 IUR 0.9047
266 MSF 0.9047
267 PYM 0.9044
268 2PC 0.9043
269 2YU 0.9042
270 JZ5 0.9041
271 A3B 0.9039
272 2ZX 0.9038
273 3BB 0.9032
274 SGL 0.9030
275 HBA 0.9027
276 ALA 0.9023
277 ICP 0.9019
278 PYD 0.9019
279 MLT 0.9015
280 94N 0.9010
281 3ZS 0.9008
282 SMV 0.9007
283 0PY 0.9006
284 PHB 0.9006
285 ICC 0.9004
286 GOA 0.9002
287 TF4 0.9001
288 TFB 0.9001
289 CHT 0.9000
290 BNZ 0.8996
291 BUB 0.8994
292 MPI 0.8993
293 AX2 0.8991
294 FAH 0.8989
295 0R1 0.8989
296 4JP 0.8989
297 TLD 0.8988
298 IHG 0.8988
299 NIS 0.8988
300 IND 0.8987
301 DTU 0.8982
302 13X 0.8981
303 AKR 0.8980
304 3AY 0.8978
305 GLV 0.8977
306 LZ1 0.8975
307 GLY 0.8974
308 69O 0.8973
309 DEN 0.8972
310 ALO 0.8972
311 BZI 0.8971
312 BZF 0.8969
313 4H2 0.8968
314 0CT 0.8966
315 03W 0.8964
316 61G 0.8964
317 SSN 0.8961
318 5Y9 0.8960
319 6X8 0.8960
320 4ZC 0.8958
321 BUO 0.8954
322 P1R 0.8953
323 4AX 0.8947
324 C21 0.8946
325 NMU 0.8945
326 4ZE 0.8944
327 NHY 0.8943
328 H76 0.8943
329 4VP 0.8939
330 OXQ 0.8939
331 PAE 0.8938
332 PHZ 0.8936
333 R8S 0.8936
334 C2B 0.8935
335 PCA 0.8933
336 TB6 0.8932
337 MLM 0.8930
338 6UA 0.8928
339 PPI 0.8928
340 GVH 0.8927
341 GIF 0.8927
342 4JL 0.8924
343 ABU 0.8920
344 MWM 0.8919
345 AGK 0.8916
346 4XR 0.8912
347 BRP 0.8910
348 XYS 0.8910
349 TCV 0.8909
350 FPY 0.8908
351 P3K 0.8907
352 OAA 0.8905
353 WDL 0.8904
354 NIE 0.8902
355 NAK 0.8901
356 ITU 0.8900
357 MGX 0.8898
358 FJO 0.8897
359 3HR 0.8896
360 A1U 0.8895
361 1DW 0.8894
362 BEN 0.8892
363 TCZ 0.8891
364 ERH 0.8889
365 7CZ 0.8886
366 QOS 0.8882
367 BAE 0.8882
368 5AN 0.8882
369 BZX 0.8881
370 5ZE 0.8881
371 DFB 0.8880
372 YHO 0.8879
373 ES9 0.8878
374 NVA 0.8878
375 NCA 0.8874
376 5MB 0.8873
377 7WG 0.8873
378 NTN 0.8873
379 HCS 0.8872
380 BEZ 0.8871
381 5MI 0.8869
382 2K4 0.8868
383 IDM 0.8868
384 6AI 0.8863
385 GBD 0.8859
386 HMH 0.8857
387 BTL 0.8856
388 BAM 0.8854
389 BMD 0.8853
390 23A 0.8851
391 ETM 0.8847
392 5H1 0.8846
393 27Y 0.8845
394 R3W 0.8845
395 HT4 0.8844
396 9YL 0.8844
397 0R0 0.8840
398 MZG 0.8839
399 AGU 0.8837
400 JZ9 0.8836
401 NBZ 0.8835
402 FYU 0.8834
403 O7U 0.8834
404 ALQ 0.8832
405 PBC 0.8831
406 14O 0.8831
407 H4N 0.8831
408 PZA 0.8830
409 NIO 0.8830
410 RIB 0.8827
411 R2B 0.8826
412 11S 0.8826
413 F60 0.8822
414 S0H 0.8822
415 FAN 0.8819
416 BR8 0.8818
417 FK1 0.8817
418 MWJ 0.8817
419 14J 0.8814
420 IT2 0.8814
421 HV2 0.8812
422 MRY 0.8810
423 MAE 0.8810
424 EDG 0.8806
425 1AB 0.8804
426 OXZ 0.8803
427 H8N 0.8801
428 VGL 0.8799
429 PRS 0.8798
430 PE9 0.8798
431 M58 0.8797
432 6PC 0.8796
433 5JC 0.8795
434 UY7 0.8794
435 KOJ 0.8790
436 4JM 0.8789
437 NK 0.8788
438 3Z7 0.8779
439 DSS 0.8776
440 JZ3 0.8773
441 COM 0.8772
442 S76 0.8770
443 ZZ3 0.8770
444 0TR 0.8768
445 CRD 0.8764
446 BUQ 0.8764
447 UNU 0.8760
448 NEQ 0.8759
449 BNS 0.8757
450 TEO 0.8751
451 HYP 0.8748
452 R8A 0.8746
453 8GC 0.8745
454 FBA 0.8744
455 CRN 0.8744
456 XRG 0.8737
457 5AC 0.8737
458 Y8I 0.8734
459 1XX 0.8732
460 60P 0.8730
461 8H8 0.8729
462 QSC 0.8726
463 3SK 0.8726
464 AC0 0.8721
465 T2C 0.8720
466 F81 0.8719
467 9EW 0.8718
468 SS2 0.8718
469 5HN 0.8714
470 GAB 0.8712
471 SAL 0.8712
472 DFU 0.8711
473 SS1 0.8710
474 SVN 0.8707
475 LMR 0.8705
476 3HB 0.8704
477 OVV 0.8703
478 F05 0.8695
479 53C 0.8694
480 PXO 0.8693
481 3NT 0.8691
482 ES6 0.8689
483 HMU 0.8688
484 3U4 0.8687
485 HLR 0.8685
486 4SV 0.8685
487 ETX 0.8684
488 TAU 0.8682
489 IMR 0.8681
490 6MP 0.8681
491 UGC 0.8679
492 3AB 0.8678
493 LEA 0.8676
494 1AC 0.8676
495 CIZ 0.8675
496 ADE 0.8673
497 BXA 0.8673
498 717 0.8671
499 HPA 0.8669
500 FLA 0.8667
501 FP1 0.8666
502 HBS 0.8660
503 9HX 0.8654
504 9DA 0.8652
505 3XX 0.8652
506 BE2 0.8649
507 PM6 0.8647
508 BP1 0.8642
509 6HQ 0.8641
510 CSS 0.8640
511 1WD 0.8640
512 DPR 0.8635
513 P92 0.8634
514 ABV 0.8633
515 3BZ 0.8628
516 7HP 0.8627
517 JKE 0.8624
518 45C 0.8623
519 6M9 0.8620
520 FQI 0.8617
521 270 0.8616
522 HX3 0.8610
523 AX7 0.8603
524 2MI 0.8601
525 WCE 0.8596
526 IPU 0.8595
527 F4Z 0.8593
528 DE2 0.8591
529 2XX 0.8589
530 150 0.8583
531 10L 0.8583
532 7WV 0.8581
533 PZO 0.8551
534 TC7 0.8546
535 JIF 0.8542
536 2CQ 0.8539
537 7WA 0.8538
538 35C 0.8505
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6Y3B; Ligand: O7N; 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: 6y3b.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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