Receptor
PDB id Resolution Class Description Source Keywords
6T71 1.52 Å EC: 3.6.1.15 3C-LIKE PROTEASE FROM SOUTHAMPTON VIRUS COMPLEXED WITH XST00 SOUTHAMPTON VIRUS (SEROTYPE 3) VIRAL PROTEASE. HYDROLASE
Ref.: IN CRYSTALLO-SCREENING FOR DISCOVERY OF HUMAN NOROV 3C-LIKE PROTEASE INHIBITORS. J STRUCT BIOL X V. 4 00031 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS A:202;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S CS(=O...
MQB B:201;
A:201;
 Valid;
Valid;
 none;
none;
 submit data
176.169 C10 H8 O3 c1ccc...
PO4 A:203;
 Invalid;
 none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6T71 1.52 Å EC: 3.6.1.15 3C-LIKE PROTEASE FROM SOUTHAMPTON VIRUS COMPLEXED WITH XST00 SOUTHAMPTON VIRUS (SEROTYPE 3) VIRAL PROTEASE. HYDROLASE
Ref.: IN CRYSTALLO-SCREENING FOR DISCOVERY OF HUMAN NOROV 3C-LIKE PROTEASE INHIBITORS. J STRUCT BIOL X V. 4 00031 2020
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T71 - MQB C10 H8 O3 c1ccc2c(c1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T71 - MQB C10 H8 O3 c1ccc2c(c1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 6T71 - MQB C10 H8 O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MQB; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 MQB 1 1
2 LD9 0.516667 0.6875
3 MS0 0.482143 0.758621
4 OVS 0.467742 0.785714
5 OZM 0.451613 0.916667
6 OR4 0.439394 0.733333
7 OVG 0.415385 0.628571
8 OZG 0.411765 0.733333
9 NVU 0.4 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: MQB; Similar ligands found: 723
No: Ligand Similarity coefficient
1 IAC 0.9982
2 TSR 0.9819
3 ARP 0.9720
4 IOS 0.9707
5 ZON 0.9689
6 0LH 0.9661
7 M5H 0.9629
8 TSS 0.9601
9 61M 0.9596
10 SRO 0.9564
11 APS 0.9561
12 NLA 0.9560
13 CFA 0.9520
14 XEN 0.9495
15 QMS 0.9488
16 9BF 0.9483
17 57O 0.9483
18 BK9 0.9482
19 M3Q 0.9467
20 S24 0.9432
21 ICO 0.9428
22 8GK 0.9428
23 TRP 0.9423
24 3HP 0.9418
25 BB4 0.9411
26 9UL 0.9405
27 MNP 0.9402
28 2SX 0.9402
29 NPA 0.9400
30 8XL 0.9382
31 IOP 0.9376
32 B41 0.9368
33 F52 0.9349
34 C2Y 0.9348
35 790 0.9340
36 R9S 0.9330
37 LTN 0.9323
38 DHY 0.9314
39 OMD 0.9308
40 6DP 0.9307
41 FXH 0.9307
42 5WU 0.9306
43 LDP 0.9302
44 DTR 0.9302
45 4Z9 0.9293
46 NFM 0.9279
47 3IL 0.9278
48 9KH 0.9273
49 JXZ 0.9260
50 54X 0.9255
51 2LY 0.9255
52 RM1 0.9249
53 SBK 0.9246
54 1QP 0.9244
55 KYA 0.9230
56 EOL 0.9228
57 92P 0.9227
58 NBG 0.9221
59 EYY 0.9220
60 JXW 0.9218
61 M2K 0.9217
62 8U3 0.9216
63 3EB 0.9211
64 AIN 0.9210
65 HQ9 0.9207
66 FK8 0.9191
67 92K 0.9189
68 HA7 0.9187
69 6VD 0.9186
70 7ZC 0.9186
71 5OB 0.9185
72 M0Q 0.9184
73 I2E 0.9181
74 I3A 0.9170
75 DHC 0.9168
76 4HP 0.9165
77 CLU 0.9164
78 4OG 0.9162
79 S7G 0.9161
80 P7Y 0.9161
81 15N 0.9155
82 HHT 0.9152
83 0JD 0.9151
84 RD4 0.9149
85 PDC 0.9146
86 M0W 0.9146
87 TTY 0.9145
88 2K8 0.9144
89 MHK 0.9140
90 535 0.9139
91 7VS 0.9136
92 091 0.9135
93 BZ3 0.9134
94 7MX 0.9131
95 96Z 0.9129
96 YTX 0.9127
97 78U 0.9126
98 TQU 0.9120
99 ODO 0.9120
100 4ME 0.9119
101 OA3 0.9118
102 6J9 0.9116
103 M1E 0.9112
104 AHN 0.9112
105 5WY 0.9111
106 I59 0.9111
107 5OF 0.9111
108 XQG 0.9109
109 MR1 0.9109
110 M6Z 0.9105
111 5NS 0.9105
112 0HO 0.9104
113 EYV 0.9103
114 HA5 0.9102
115 PD2 0.9100
116 BCU 0.9097
117 M4E 0.9096
118 1F1 0.9095
119 CTE 0.9095
120 5RO 0.9091
121 SAF 0.9091
122 4TU 0.9090
123 DNF 0.9087
124 DNC 0.9087
125 C0W 0.9083
126 LL1 0.9083
127 5RN 0.9080
128 EXL 0.9079
129 SYE 0.9078
130 1SV 0.9078
131 23J 0.9076
132 42J 0.9074
133 DEW 0.9074
134 DTE 0.9074
135 PRZ 0.9073
136 UAN 0.9072
137 N3W 0.9071
138 7HQ 0.9069
139 JR2 0.9068
140 6NT 0.9066
141 0HN 0.9066
142 KP6 0.9065
143 JB8 0.9063
144 4KL 0.9063
145 MP5 0.9061
146 0FK 0.9061
147 261 0.9060
148 H7Y 0.9059
149 J9Q 0.9055
150 2EC 0.9055
151 2CZ 0.9051
152 JF1 0.9051
153 3NY 0.9049
154 2ZM 0.9048
155 42A 0.9048
156 9F8 0.9047
157 JDN 0.9044
158 2O6 0.9044
159 EXR 0.9043
160 42C 0.9042
161 PHE 0.9042
162 JYT 0.9041
163 S7A 0.9041
164 4A5 0.9040
165 CSN 0.9037
166 2KA 0.9035
167 OHP 0.9034
168 AEH 0.9034
169 LZ2 0.9034
170 7FF 0.9028
171 YF3 0.9028
172 5XC 0.9027
173 5NI 0.9025
174 MYI 0.9023
175 9R5 0.9023
176 N2I 0.9021
177 PPT 0.9020
178 505 0.9017
179 MAJ 0.9014
180 AC2 0.9013
181 ZIQ 0.9013
182 JRB 0.9010
183 4VY 0.9010
184 1SS 0.9010
185 3C4 0.9006
186 SMN 0.9004
187 JAW 0.9004
188 LZM 0.8995
189 8VN 0.8995
190 ONZ 0.8995
191 0W8 0.8994
192 TYL 0.8993
193 EYA 0.8991
194 30G 0.8990
195 EV3 0.8990
196 ABI 0.8989
197 HCI 0.8988
198 6NI 0.8986
199 2LP 0.8986
200 KBB 0.8984
201 Z5P 0.8980
202 HC4 0.8979
203 7CT 0.8978
204 YOF 0.8978
205 QUS 0.8977
206 22L 0.8977
207 M1H 0.8977
208 GV9 0.8976
209 52C 0.8976
210 9ZE 0.8976
211 2UD 0.8974
212 2ZQ 0.8974
213 C9E 0.8973
214 0OL 0.8973
215 ONR 0.8973
216 BY5 0.8973
217 G6P 0.8971
218 BG6 0.8971
219 J4K 0.8970
220 2KU 0.8970
221 60Q 0.8969
222 3A9 0.8969
223 E1P 0.8968
224 QPR 0.8967
225 FWD 0.8965
226 FP1 0.8965
227 HLZ 0.8964
228 97T 0.8963
229 AKH 0.8963
230 ETV 0.8963
231 JXK 0.8961
232 3VW 0.8961
233 YIE 0.8955
234 4XV 0.8955
235 KED 0.8955
236 BZQ 0.8955
237 DBJ 0.8955
238 VNL 0.8951
239 GZQ 0.8950
240 QM1 0.8948
241 J0Z 0.8948
242 3IB 0.8947
243 AX3 0.8945
244 N2Z 0.8945
245 EMZ 0.8943
246 5NE 0.8943
247 MD6 0.8942
248 SHG 0.8942
249 PQ0 0.8941
250 IBM 0.8940
251 T9G 0.8939
252 9FE 0.8938
253 SHA 0.8938
254 GSY 0.8937
255 327 0.8936
256 2FY 0.8936
257 CX4 0.8934
258 Q6T 0.8934
259 2AL 0.8933
260 NAG 0.8932
261 0F9 0.8931
262 4XS 0.8931
263 173 0.8931
264 BGC 0.8929
265 LYL 0.8928
266 F69 0.8926
267 QBM 0.8925
268 ZME 0.8923
269 5XB 0.8923
270 FWB 0.8921
271 FA3 0.8920
272 PRF 0.8919
273 9RW 0.8919
274 67Y 0.8918
275 2CL 0.8918
276 APG 0.8916
277 CIP 0.8913
278 PBN 0.8912
279 AEG 0.8912
280 67X 0.8912
281 NYL 0.8911
282 HHH 0.8911
283 JYW 0.8909
284 N8Y 0.8907
285 ITW 0.8907
286 MS9 0.8907
287 CWD 0.8905
288 AHC 0.8905
289 TVP 0.8903
290 HPP 0.8902
291 8ZE 0.8901
292 1AL 0.8901
293 45L 0.8899
294 GCU 0.8898
295 DHK 0.8898
296 1U7 0.8897
297 TZM 0.8896
298 8WT 0.8895
299 LTT 0.8894
300 GCB 0.8893
301 TYE 0.8893
302 PBA 0.8892
303 TNX 0.8890
304 YSO 0.8890
305 15L 0.8889
306 NCV 0.8886
307 PJL 0.8886
308 PAC 0.8886
309 BDP 0.8884
310 7ZE 0.8884
311 SR1 0.8884
312 BQ2 0.8884
313 JFJ 0.8882
314 CXP 0.8882
315 PZI 0.8882
316 3TC 0.8881
317 XFE 0.8879
318 IFG 0.8878
319 1A7 0.8877
320 ABF 0.8877
321 36M 0.8876
322 PRY 0.8876
323 L7T 0.8874
324 258 0.8872
325 EV0 0.8871
326 GCO 0.8871
327 EYM 0.8871
328 264 0.8870
329 LAO 0.8867
330 5O5 0.8867
331 YIH 0.8866
332 MIG 0.8864
333 HMQ 0.8864
334 F34 0.8863
335 8HC 0.8860
336 3DO 0.8859
337 GAL 0.8859
338 GDE 0.8859
339 OVM 0.8858
340 96R 0.8857
341 ICB 0.8856
342 K2P 0.8855
343 S0G 0.8854
344 JZ4 0.8854
345 NQH 0.8852
346 F06 0.8851
347 K7M 0.8850
348 JYK 0.8850
349 EY7 0.8850
350 HLD 0.8849
351 FA6 0.8847
352 0GZ 0.8847
353 F9Y 0.8846
354 V55 0.8844
355 SDF 0.8843
356 CIT 0.8843
357 EDR 0.8842
358 LNR 0.8842
359 J9W 0.8841
360 ASC 0.8840
361 FLC 0.8840
362 SLS 0.8840
363 XQI 0.8839
364 2HU 0.8839
365 NOK 0.8839
366 5WX 0.8835
367 3BU 0.8835
368 AS3 0.8835
369 BSX 0.8835
370 657 0.8832
371 GO2 0.8830
372 BNF 0.8830
373 M02 0.8830
374 2F6 0.8827
375 S3B 0.8827
376 G3F 0.8827
377 AZM 0.8826
378 AEF 0.8826
379 M5E 0.8826
380 463 0.8825
381 E1T 0.8825
382 1BN 0.8824
383 GOJ 0.8824
384 PYU 0.8823
385 PPY 0.8822
386 8G0 0.8821
387 DIE 0.8821
388 LIP 0.8820
389 OGA 0.8820
390 GO8 0.8819
391 JXN 0.8819
392 DJN 0.8818
393 PH2 0.8818
394 JTH 0.8817
395 CUT 0.8816
396 CWJ 0.8816
397 FTV 0.8816
398 L21 0.8815
399 BZJ 0.8815
400 TR7 0.8813
401 4FA 0.8813
402 TOH 0.8812
403 RBJ 0.8812
404 JY2 0.8811
405 BL0 0.8809
406 49O 0.8809
407 SR4 0.8809
408 AKG 0.8808
409 OIA 0.8807
410 B4O 0.8807
411 KDG 0.8807
412 ORO 0.8805
413 4HC 0.8804
414 DC5 0.8804
415 GT0 0.8802
416 EXG 0.8802
417 CKA 0.8801
418 OOG 0.8801
419 OTD 0.8799
420 ZZ8 0.8798
421 DOR 0.8798
422 RLG 0.8797
423 3MB 0.8796
424 GLC 0.8796
425 TT4 0.8796
426 9LI 0.8796
427 HPT 0.8795
428 GLU 0.8794
429 S8V 0.8793
430 AMR 0.8793
431 BGP 0.8792
432 33S 0.8792
433 3YP 0.8791
434 TYR 0.8791
435 P84 0.8791
436 3QO 0.8790
437 QH3 0.8790
438 D07 0.8790
439 LGC 0.8790
440 3DM 0.8790
441 UFV 0.8785
442 9MG 0.8783
443 8XQ 0.8781
444 N1E 0.8781
445 2BG 0.8781
446 DHB 0.8780
447 E4P 0.8780
448 1LN 0.8779
449 PQK 0.8777
450 LLT 0.8776
451 EVA 0.8776
452 JZA 0.8773
453 FPL 0.8772
454 NID 0.8771
455 94W 0.8771
456 DQA 0.8771
457 86L 0.8770
458 TXW 0.8770
459 2D3 0.8769
460 6TZ 0.8769
461 TRC 0.8769
462 FUD 0.8769
463 PLP 0.8769
464 93K 0.8768
465 EYJ 0.8768
466 NDG 0.8767
467 N7I 0.8765
468 YPN 0.8765
469 URC 0.8764
470 1Z8 0.8764
471 CH9 0.8764
472 2H5 0.8764
473 O2A 0.8761
474 6KT 0.8761
475 K5W 0.8760
476 YRL 0.8760
477 S3C 0.8760
478 DEE 0.8760
479 4AV 0.8760
480 ALL 0.8758
481 NGO 0.8758
482 PA5 0.8756
483 LT8 0.8754
484 MES 0.8753
485 4FH 0.8753
486 I4D 0.8752
487 AAN 0.8752
488 7Q1 0.8749
489 2FG 0.8749
490 HLP 0.8748
491 MJ5 0.8747
492 A2G 0.8746
493 X0V 0.8746
494 G1P 0.8746
495 L13 0.8745
496 URS 0.8743
497 AOJ 0.8741
498 VYM 0.8741
499 M5N 0.8741
500 GCS 0.8739
501 8OZ 0.8738
502 KFH 0.8738
503 E7R 0.8737
504 2CG 0.8737
505 KGK 0.8736
506 HJB 0.8736
507 CH8 0.8735
508 NGA 0.8735
509 S8A 0.8735
510 1L5 0.8732
511 DI6 0.8732
512 6FZ 0.8731
513 B2J 0.8730
514 K3Q 0.8730
515 PRO GLY 0.8729
516 EKZ 0.8728
517 8S0 0.8728
518 3LJ 0.8727
519 GLO 0.8727
520 SG2 0.8726
521 CHB 0.8726
522 1XA 0.8725
523 JND 0.8725
524 EUG 0.8723
525 PRA 0.8720
526 IPD 0.8720
527 HNQ 0.8720
528 FBV 0.8718
529 VXX 0.8717
530 3RI 0.8717
531 NOJ 0.8716
532 Q02 0.8716
533 PSJ 0.8715
534 MDR 0.8714
535 GWM 0.8714
536 DNA 0.8713
537 N9J 0.8713
538 5MD 0.8713
539 MNN 0.8712
540 B2Y 0.8712
541 HBI 0.8712
542 ENO 0.8712
543 MYJ 0.8711
544 GTQ 0.8708
545 ICT 0.8707
546 1WC 0.8706
547 GLA 0.8706
548 27L 0.8706
549 EXD 0.8705
550 HHR 0.8705
551 R20 0.8705
552 KJU 0.8704
553 3HG 0.8704
554 MZM 0.8704
555 EV2 0.8704
556 1GN 0.8704
557 5JT 0.8704
558 GLT 0.8703
559 KOJ 0.8703
560 UFO 0.8702
561 DBX 0.8702
562 EPR 0.8701
563 P9P 0.8701
564 KTW 0.8699
565 XIY 0.8698
566 8WO 0.8698
567 069 0.8698
568 39U 0.8698
569 LPK 0.8698
570 L5V 0.8697
571 BPY 0.8696
572 RMN 0.8696
573 54Z 0.8696
574 SLY 0.8696
575 G4D 0.8694
576 HFA 0.8693
577 H7S 0.8692
578 FHC 0.8692
579 4SX 0.8692
580 7WR 0.8691
581 149 0.8690
582 1DJ 0.8690
583 5MK 0.8689
584 F0J 0.8688
585 IPB 0.8688
586 DUR 0.8688
587 3QM 0.8687
588 1M2 0.8687
589 SKF 0.8686
590 OA1 0.8682
591 DFB 0.8680
592 IYR 0.8678
593 8TX 0.8677
594 5RG 0.8675
595 FIX 0.8672
596 GJP 0.8671
597 KP2 0.8670
598 HQJ 0.8670
599 3GC 0.8669
600 NIZ 0.8667
601 T6Z 0.8667
602 DDU 0.8666
603 M1Q 0.8666
604 PFL 0.8666
605 DOB 0.8664
606 5LD 0.8664
607 Q88 0.8663
608 KG1 0.8662
609 SYG 0.8661
610 R9Y 0.8660
611 PLR 0.8659
612 5CU 0.8656
613 LDR 0.8654
614 X04 0.8654
615 9UG 0.8654
616 8NX 0.8654
617 CIY 0.8654
618 6M4 0.8654
619 P9E 0.8653
620 NLQ 0.8652
621 GNL 0.8650
622 GA2 0.8650
623 QY9 0.8649
624 PXL 0.8649
625 KDF 0.8648
626 LSA 0.8647
627 PFB 0.8646
628 V1T 0.8645
629 GJZ 0.8645
630 IJZ 0.8645
631 UEG 0.8644
632 TAG 0.8644
633 GUN 0.8644
634 CBF 0.8643
635 5AD 0.8643
636 PH3 0.8642
637 7B3 0.8642
638 ADA 0.8642
639 4AA 0.8642
640 GTR 0.8642
641 FA0 0.8641
642 GDL 0.8640
643 8GL 0.8638
644 KDO 0.8637
645 N4B 0.8637
646 AVA 0.8635
647 W8G 0.8635
648 5GT 0.8634
649 4I8 0.8634
650 GNR 0.8634
651 QX4 0.8633
652 LDC 0.8632
653 HSX 0.8630
654 PMF 0.8628
655 D1X 0.8627
656 BPW 0.8626
657 SBI 0.8626
658 24B 0.8625
659 LSQ 0.8623
660 0P6 0.8623
661 BE2 0.8620
662 IFL 0.8619
663 KYN 0.8617
664 AMQ 0.8617
665 RNS 0.8616
666 MB1 0.8616
667 772 0.8616
668 CMU 0.8615
669 Q24 0.8613
670 PVK 0.8612
671 3Y7 0.8612
672 WOO 0.8611
673 9DG 0.8608
674 5V7 0.8608
675 6HP 0.8607
676 54G 0.8605
677 NDH 0.8604
678 4M0 0.8603
679 MWP 0.8603
680 8W9 0.8602
681 5OO 0.8601
682 OUB 0.8600
683 JP2 0.8600
684 ESP 0.8598
685 293 0.8597
686 I6G 0.8597
687 B09 0.8596
688 MMS 0.8595
689 FOT 0.8594
690 DQU 0.8593
691 H5B 0.8592
692 BHO 0.8590
693 5GU 0.8589
694 9TZ 0.8589
695 2FD 0.8583
696 X6X 0.8582
697 YKG 0.8579
698 3MG 0.8577
699 LTM 0.8577
700 CE2 0.8576
701 MBG 0.8576
702 5M0 0.8575
703 1X7 0.8574
704 X6P 0.8570
705 2HO 0.8570
706 28N 0.8569
707 KLK 0.8568
708 PVQ 0.8567
709 CEG 0.8561
710 PEA 0.8558
711 GXY 0.8557
712 H4E 0.8556
713 40F 0.8547
714 MIC 0.8544
715 CPW 0.8541
716 B62 0.8539
717 CFI 0.8537
718 4WF 0.8536
719 6LW 0.8535
720 4RU 0.8533
721 M6H 0.8532
722 363 0.8523
723 ZPF 0.8519
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6T71; Ligand: MQB; 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: 6t71.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6T71; Ligand: MQB; 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: 6t71.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
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