Receptor
PDB id Resolution Class Description Source Keywords
4PHM 2.03 Å EC: 3.4.22.17 THE STRUCTURAL BASIS OF DIFFERENTIAL INHIBITION OF HUMAN CAL INDOLE AND PHENYL ALPHA-MERCAPTOACRYLIC ACIDS HOMO SAPIENS CALPAIN DOMAIN VI PEF(S) HUMAN CALCIUM BINDING PROTEASEHAND HYDROLASE
Ref.: THE STRUCTURAL BASIS OF DIFFERENTIAL INHIBITION OF CALPAIN BY INDOLE AND PHENYL ALPHA-MERCAPTOACRYLIC J.STRUCT.BIOL. V. 187 236 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:302;
A:304;
B:302;
B:305;
A:305;
B:304;
B:303;
A:303;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
2UD B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
298.156 C11 H8 Br N O2 S c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4WQ2 1.64 Å EC: 3.4.22.17 HUMAN CALPAIN PEF(S) WITH (Z)-3-(6-BROMONDOL-3-YL)-2-MERCAPT ACID BOUND HOMO SAPIENS CALPAIN DOMAIN VI PEF(S) HUMAN CALCIUM BINDING PROTEASEHAND HYDROLASE
Ref.: CONFORMATIONALLY RESTRICTED CALPAIN INHIBITORS. CHEM SCI V. 6 6865 2015
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4WQ3 ic50 = 0.1 uM 3SU C11 H8 Br N O2 S c1cc2c(cc1....
2 5D69 - 57T C18 H12 I2 O4 S2 c1cc(ccc1/....
3 1NX3 - ISA C9 H9 I O2 S c1cc(ccc1C....
4 1ALW Ki = 0.3 uM ISA C9 H9 I O2 S c1cc(ccc1C....
5 4PHK - 2UB C9 H7 Cl O2 S c1cc(ccc1/....
6 4PHM - 2UD C11 H8 Br N O2 S c1cc2c(cc1....
7 4WQ2 ic50 = 0.5 uM 3SU C11 H8 Br N O2 S c1cc2c(cc1....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4WQ3 ic50 = 0.1 uM 3SU C11 H8 Br N O2 S c1cc2c(cc1....
2 5D69 - 57T C18 H12 I2 O4 S2 c1cc(ccc1/....
3 1NX3 - ISA C9 H9 I O2 S c1cc(ccc1C....
4 1ALW Ki = 0.3 uM ISA C9 H9 I O2 S c1cc(ccc1C....
5 4PHK - 2UB C9 H7 Cl O2 S c1cc(ccc1/....
6 4PHM - 2UD C11 H8 Br N O2 S c1cc2c(cc1....
7 4WQ2 ic50 = 0.5 uM 3SU C11 H8 Br N O2 S c1cc2c(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4WQ3 ic50 = 0.1 uM 3SU C11 H8 Br N O2 S c1cc2c(cc1....
2 5D69 - 57T C18 H12 I2 O4 S2 c1cc(ccc1/....
3 1NX3 - ISA C9 H9 I O2 S c1cc(ccc1C....
4 1ALW Ki = 0.3 uM ISA C9 H9 I O2 S c1cc(ccc1C....
5 4PHK - 2UB C9 H7 Cl O2 S c1cc(ccc1/....
6 4PHM - 2UD C11 H8 Br N O2 S c1cc2c(cc1....
7 4WQ2 ic50 = 0.5 uM 3SU C11 H8 Br N O2 S c1cc2c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 2UD; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2UD 1 1
2 2SX 0.7 0.852941
3 MYI 0.419355 0.609756
Similar Ligands (3D)
Ligand no: 1; Ligand: 2UD; Similar ligands found: 619
No: Ligand Similarity coefficient
1 TRP 0.9708
2 DTR 0.9561
3 96Z 0.9550
4 ITW 0.9526
5 3IL 0.9504
6 LTN 0.9498
7 4Z9 0.9456
8 ET0 0.9450
9 EXR 0.9435
10 HWH 0.9433
11 9BF 0.9419
12 CTE 0.9407
13 TR7 0.9403
14 C0W 0.9385
15 ASE 0.9382
16 NIY 0.9377
17 2LW 0.9368
18 ML1 0.9350
19 3SU 0.9348
20 IOP 0.9322
21 FT6 0.9318
22 AC2 0.9313
23 H7S 0.9311
24 NWD 0.9300
25 FWD 0.9290
26 4OG 0.9289
27 EYY 0.9282
28 BWD 0.9272
29 I2E 0.9271
30 DXK 0.9262
31 AZY 0.9255
32 SU9 0.9245
33 5E5 0.9243
34 EXL 0.9241
35 BB4 0.9240
36 NAL 0.9234
37 3EB 0.9232
38 9UL 0.9231
39 790 0.9230
40 39Z 0.9230
41 TCR 0.9227
42 BZM 0.9222
43 LL1 0.9221
44 DAH 0.9219
45 5B2 0.9216
46 EQA 0.9216
47 8XL 0.9216
48 IWD 0.9211
49 KCH 0.9209
50 IYR 0.9202
51 CWD 0.9201
52 28S 0.9192
53 0GA 0.9181
54 YOF 0.9180
55 VYM 0.9178
56 TSR 0.9173
57 PIQ 0.9171
58 M3Q 0.9168
59 B41 0.9164
60 AOJ 0.9160
61 FC2 0.9158
62 AMR 0.9158
63 XI7 0.9157
64 9F8 0.9154
65 MMS 0.9147
66 JHY 0.9138
67 NVU 0.9138
68 3IB 0.9137
69 2GQ 0.9137
70 ID2 0.9136
71 SRO 0.9130
72 8RK 0.9124
73 ALN 0.9123
74 ZIQ 0.9122
75 EXG 0.9120
76 CDY 0.9118
77 YE6 0.9114
78 IOS 0.9113
79 DDC 0.9111
80 XEN 0.9109
81 KF5 0.9102
82 F40 0.9102
83 363 0.9102
84 HH6 0.9100
85 OA1 0.9100
86 VAO 0.9095
87 MCY 0.9091
88 JGY 0.9088
89 5AD 0.9085
90 DTE 0.9083
91 5WN 0.9082
92 VM1 0.9079
93 FER 0.9076
94 HA6 0.9075
95 LLT 0.9072
96 M6Z 0.9068
97 RVE 0.9068
98 C4E 0.9068
99 5F5 0.9067
100 6J9 0.9066
101 S7G 0.9064
102 GO8 0.9058
103 M83 0.9058
104 THM 0.9057
105 2LT 0.9057
106 BQ2 0.9055
107 V2Z 0.9054
108 2JX 0.9054
109 GZV 0.9053
110 M5H 0.9051
111 0OO 0.9051
112 C9M 0.9045
113 P4L 0.9043
114 MD6 0.9043
115 7L4 0.9041
116 7ZC 0.9040
117 SYE 0.9039
118 GJK 0.9033
119 1AJ 0.9032
120 6NZ 0.9029
121 34L 0.9029
122 772 0.9029
123 A9B 0.9027
124 SSY 0.9023
125 78U 0.9022
126 KYN 0.9019
127 H4B 0.9018
128 CX4 0.9018
129 0DF 0.9018
130 A73 0.9017
131 WLH 0.9016
132 4ZF 0.9015
133 IAC 0.9011
134 DBS 0.9010
135 GNG 0.9009
136 ETV 0.9007
137 1V1 0.9006
138 ZON 0.9005
139 GA2 0.9004
140 YE7 0.9002
141 52F 0.9002
142 CC5 0.8999
143 4AU 0.8995
144 272 0.8992
145 CGW 0.8989
146 20D 0.8988
147 BC3 0.8985
148 108 0.8985
149 TOH 0.8985
150 G1P 0.8984
151 PZX 0.8981
152 EV2 0.8977
153 NPA 0.8977
154 NFZ 0.8975
155 II4 0.8975
156 MQB 0.8974
157 5NN 0.8973
158 H35 0.8972
159 0UL 0.8972
160 4I8 0.8967
161 2QU 0.8967
162 6C9 0.8964
163 6C8 0.8964
164 8G6 0.8964
165 MNP 0.8964
166 47V 0.8963
167 1XS 0.8961
168 5TZ 0.8961
169 8CC 0.8961
170 MUX 0.8960
171 SBK 0.8960
172 ZHA 0.8959
173 N1E 0.8959
174 4AB 0.8958
175 2FD 0.8955
176 6DQ 0.8955
177 QIV 0.8954
178 3GX 0.8953
179 25F 0.8953
180 3AK 0.8953
181 0LO 0.8952
182 R9G 0.8951
183 NKI 0.8951
184 GO2 0.8950
185 57D 0.8950
186 LR2 0.8948
187 ML2 0.8947
188 EUH 0.8946
189 X2M 0.8945
190 TXW 0.8945
191 G30 0.8945
192 N7I 0.8944
193 5FL 0.8943
194 B5A 0.8940
195 PVQ 0.8939
196 TOM 0.8938
197 CL9 0.8938
198 TMG 0.8937
199 5F8 0.8936
200 2FX 0.8936
201 XCG 0.8935
202 PW1 0.8934
203 ARP 0.8933
204 0SY 0.8928
205 JCZ 0.8927
206 78Y 0.8925
207 FCD 0.8925
208 A5H 0.8924
209 1FE 0.8923
210 RSV 0.8923
211 DFL 0.8922
212 MIL 0.8921
213 9JT 0.8918
214 PVK 0.8914
215 TYR 0.8914
216 LEL 0.8913
217 0H5 0.8912
218 5UD 0.8911
219 BZQ 0.8910
220 ELH 0.8910
221 2D2 0.8910
222 3VX 0.8910
223 EYA 0.8910
224 6J5 0.8909
225 PE2 0.8909
226 NK5 0.8908
227 5MD 0.8907
228 ZRK 0.8905
229 ZIP 0.8904
230 1Q4 0.8902
231 JOV 0.8901
232 6HO 0.8900
233 ISC 0.8900
234 3D8 0.8900
235 4UO 0.8897
236 6XC 0.8895
237 F52 0.8894
238 SZ5 0.8891
239 KLV 0.8890
240 G6P 0.8890
241 A6W 0.8889
242 H2B 0.8889
243 HBI 0.8889
244 3F4 0.8887
245 JF8 0.8886
246 ZEA 0.8885
247 EYJ 0.8885
248 7G2 0.8884
249 QUB 0.8883
250 6HP 0.8882
251 I59 0.8881
252 TSS 0.8881
253 ZME 0.8881
254 LFQ 0.8881
255 JYT 0.8879
256 3JC 0.8878
257 4G2 0.8877
258 YIH 0.8876
259 M9N 0.8876
260 BIO 0.8875
261 1VK 0.8874
262 MPP 0.8872
263 6C5 0.8872
264 28B 0.8872
265 GNW 0.8870
266 DHC 0.8870
267 EWG 0.8870
268 5O5 0.8869
269 6MW 0.8868
270 92P 0.8868
271 CUT 0.8868
272 7MX 0.8867
273 L22 0.8864
274 3VW 0.8862
275 4GP 0.8860
276 7EH 0.8859
277 14W 0.8859
278 H75 0.8857
279 Q5M 0.8857
280 EVO 0.8856
281 0OK 0.8853
282 M02 0.8849
283 CIY 0.8849
284 M78 0.8848
285 N91 0.8845
286 LQG 0.8845
287 APS 0.8844
288 DBE 0.8844
289 C2Y 0.8842
290 92O 0.8840
291 B21 0.8840
292 1HP 0.8839
293 PLP 0.8838
294 PUE 0.8837
295 CG8 0.8837
296 PRL 0.8836
297 9CE 0.8836
298 5SJ 0.8836
299 TU0 0.8836
300 5F1 0.8833
301 6ZW 0.8833
302 GMP 0.8829
303 3WL 0.8829
304 B0K 0.8828
305 AGI 0.8827
306 P93 0.8824
307 30G 0.8823
308 FF2 0.8820
309 NEU 0.8819
310 JP2 0.8818
311 L07 0.8818
312 U7E 0.8816
313 1QP 0.8815
314 OUB 0.8814
315 ONZ 0.8813
316 RGK 0.8813
317 KMP 0.8813
318 IDZ 0.8813
319 833 0.8813
320 3TC 0.8812
321 TJM 0.8812
322 61M 0.8810
323 5WK 0.8810
324 FCW 0.8810
325 BIK 0.8808
326 JY2 0.8808
327 GUS 0.8808
328 EYM 0.8807
329 PF1 0.8807
330 4XF 0.8806
331 5VU 0.8804
332 MDR 0.8804
333 DTY 0.8802
334 1V4 0.8801
335 DCZ 0.8801
336 4BX 0.8800
337 1SF 0.8799
338 Y3L 0.8799
339 5WT 0.8797
340 ZRL 0.8795
341 JWS 0.8794
342 AP6 0.8793
343 M3W 0.8793
344 JFS 0.8792
345 4FF 0.8792
346 VT3 0.8789
347 QR2 0.8789
348 LSQ 0.8789
349 5V7 0.8787
350 JXK 0.8786
351 S3C 0.8786
352 NOC 0.8784
353 LDC 0.8783
354 TZM 0.8783
355 ZEZ 0.8782
356 3L1 0.8782
357 QH3 0.8781
358 CSN 0.8781
359 092 0.8780
360 1V3 0.8777
361 22T 0.8776
362 X0T 0.8775
363 LRW 0.8775
364 RDV 0.8774
365 BG6 0.8774
366 CDJ 0.8773
367 55D 0.8773
368 XFE 0.8772
369 L03 0.8772
370 54X 0.8771
371 848 0.8771
372 FMC 0.8770
373 49P 0.8769
374 YO5 0.8768
375 MP5 0.8768
376 L1T 0.8768
377 7AP 0.8767
378 3D1 0.8767
379 3C5 0.8767
380 0FR 0.8764
381 HJH 0.8764
382 QMS 0.8762
383 PFF 0.8762
384 IQ5 0.8762
385 0LH 0.8762
386 AD3 0.8762
387 5JT 0.8759
388 LTT 0.8759
389 1HR 0.8758
390 JYK 0.8756
391 BSA 0.8756
392 LIG 0.8752
393 SKF 0.8752
394 774 0.8751
395 TIA 0.8751
396 JXT 0.8751
397 F1X 0.8749
398 AJ1 0.8748
399 5WS 0.8748
400 78P 0.8747
401 EYV 0.8747
402 2P3 0.8745
403 ZZA 0.8745
404 1DA 0.8745
405 V1T 0.8744
406 J38 0.8744
407 CKA 0.8744
408 H4E 0.8741
409 FPL 0.8741
410 ADN 0.8740
411 0QV 0.8740
412 PTB 0.8740
413 BJ4 0.8738
414 CXH 0.8737
415 EV3 0.8736
416 8HG 0.8736
417 JYW 0.8736
418 D1Y 0.8736
419 MJ5 0.8735
420 4CN 0.8733
421 BK9 0.8730
422 DFV 0.8730
423 7O4 0.8729
424 W8L 0.8727
425 BHS 0.8727
426 M4E 0.8726
427 ZSP 0.8726
428 NWL 0.8723
429 6C4 0.8722
430 QUS 0.8722
431 E9L 0.8721
432 AED 0.8718
433 MEX 0.8718
434 LI7 0.8718
435 NOS 0.8718
436 67Y 0.8717
437 QUE 0.8715
438 9B3 0.8714
439 H2W 0.8713
440 G14 0.8708
441 5I5 0.8708
442 2UZ 0.8708
443 11X 0.8708
444 CUH 0.8708
445 X48 0.8707
446 SGW 0.8706
447 3WO 0.8705
448 3WN 0.8705
449 8DA 0.8705
450 BRH 0.8705
451 F5C 0.8704
452 D8Q 0.8701
453 ENO 0.8699
454 27K 0.8698
455 6FB 0.8698
456 FQX 0.8698
457 22L 0.8697
458 HRM 0.8695
459 XQI 0.8694
460 AJG 0.8693
461 6FG 0.8691
462 3C4 0.8691
463 HBO 0.8690
464 UKV 0.8689
465 LU2 0.8689
466 3VQ 0.8689
467 SQV 0.8687
468 SOV 0.8684
469 X04 0.8684
470 1U7 0.8681
471 2FA 0.8680
472 HHV 0.8678
473 54F 0.8677
474 ONR 0.8677
475 GRX 0.8677
476 Q0K 0.8676
477 CH8 0.8676
478 ITE 0.8674
479 QME 0.8674
480 ALE 0.8673
481 B2E 0.8672
482 2JK 0.8672
483 4B0 0.8671
484 6L6 0.8671
485 6DP 0.8671
486 MXD 0.8670
487 NCV 0.8670
488 DEW 0.8667
489 0SX 0.8667
490 MRI 0.8664
491 O9T 0.8663
492 GHQ 0.8663
493 F6P 0.8662
494 69K 0.8662
495 A7H 0.8662
496 M6D 0.8661
497 DUR 0.8661
498 LWS 0.8661
499 S8D 0.8661
500 RCM 0.8661
501 CWE 0.8660
502 TIZ 0.8660
503 O9Z 0.8659
504 GXD 0.8659
505 ISJ 0.8658
506 E9S 0.8655
507 GNV 0.8655
508 CC6 0.8654
509 WV7 0.8650
510 KU1 0.8649
511 657 0.8648
512 YTX 0.8645
513 EMU 0.8644
514 5P7 0.8644
515 8U3 0.8640
516 795 0.8640
517 QLI 0.8638
518 P7Y 0.8638
519 L98 0.8637
520 FZM 0.8637
521 D1G 0.8637
522 RLG 0.8637
523 A 0.8635
524 CNI 0.8634
525 LLG 0.8634
526 DHY 0.8633
527 KYA 0.8632
528 S0D 0.8631
529 5GV 0.8630
530 0RY 0.8630
531 P9I 0.8628
532 AVX 0.8627
533 BY5 0.8626
534 KLE 0.8625
535 DRG 0.8625
536 H7Y 0.8623
537 A63 0.8622
538 89J 0.8621
539 BZJ 0.8621
540 3WK 0.8620
541 HVE 0.8620
542 CZ0 0.8620
543 14Z 0.8617
544 88R 0.8617
545 1A7 0.8617
546 27M 0.8616
547 9ZE 0.8615
548 RFZ 0.8615
549 5WU 0.8615
550 1PS 0.8613
551 4FE 0.8613
552 WUB 0.8612
553 0OL 0.8612
554 PMM 0.8611
555 DK1 0.8610
556 RKY 0.8609
557 6CR 0.8609
558 NU3 0.8607
559 YZ9 0.8606
560 XG1 0.8604
561 PBG 0.8602
562 UN9 0.8600
563 BBY 0.8599
564 B61 0.8598
565 BHF 0.8595
566 IQZ 0.8591
567 4MP 0.8587
568 0QW 0.8587
569 4ZD 0.8586
570 X0U 0.8586
571 6GP 0.8585
572 P1J 0.8584
573 MFZ 0.8583
574 SNI 0.8581
575 9FE 0.8581
576 NIF 0.8580
577 ANC 0.8580
578 0NX 0.8580
579 DX2 0.8580
580 YIE 0.8579
581 EY7 0.8579
582 EGR 0.8579
583 VXX 0.8577
584 F18 0.8577
585 THA 0.8574
586 PXP 0.8573
587 OLU 0.8572
588 36M 0.8571
589 P80 0.8568
590 4L2 0.8566
591 GNR 0.8566
592 UA2 0.8566
593 4HG 0.8566
594 CHQ 0.8565
595 JXQ 0.8564
596 5GT 0.8564
597 OUA 0.8563
598 IMH 0.8560
599 QTS 0.8560
600 64F 0.8555
601 M5E 0.8555
602 A4D 0.8555
603 CX6 0.8554
604 5CD 0.8551
605 K68 0.8551
606 492 0.8545
607 8OE 0.8545
608 TBN 0.8545
609 0JD 0.8544
610 LGT 0.8542
611 J4K 0.8540
612 JXZ 0.8538
613 91F 0.8535
614 HWD 0.8534
615 2HC 0.8530
616 IMG 0.8529
617 RQD 0.8514
618 JRO 0.8510
619 O2Y 0.8508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4WQ2; Ligand: 3SU; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4wq2.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3TDC 0EU 8.67052
Pocket No.: 2; Query (leader) PDB : 4WQ2; Ligand: 3SU; 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: 4wq2.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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