Receptor
PDB id Resolution Class Description Source Keywords
4WQ3 1.79 Å EC: 3.4.22.17 HUMAN CALPAIN PEF(S) WITH (2Z,2Z')-2,2'-DISULFANEDIYLBIS(3-( BROMOINDOL-3-YL)ACRYLIC ACID) BOUND HOMO SAPIENS PEF(S) DOMAIN VI CALCIUM BINDING DOMAIN CYSTEINE PROTEASEMERCAPTOACRYLIC ACID HYDROLASE
Ref.: CONFORMATIONALLY RESTRICTED CALPAIN INHIBITORS. CHEM SCI V. 6 6865 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:304;
A:301;
B:303;
B:302;
A:304;
A:303;
B:301;
A:302;
 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...
3SU B:306;
A:306;
B:305;
A:305;
 Valid;
Valid;
Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
 ic50 = 0.1 uM
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: 3SU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3SU 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 3SU; Similar ligands found: 705
No: Ligand Similarity coefficient
1 TRP 0.9690
2 3IL 0.9598
3 DTR 0.9541
4 ITW 0.9497
5 C0W 0.9496
6 96Z 0.9489
7 EXR 0.9467
8 0UL 0.9435
9 1V3 0.9423
10 IOP 0.9413
11 PIQ 0.9409
12 1V4 0.9404
13 BVS 0.9391
14 LTN 0.9386
15 4Z9 0.9380
16 9BF 0.9380
17 EQA 0.9377
18 AZY 0.9375
19 CTE 0.9354
20 2UD 0.9348
21 NIY 0.9346
22 Q0K 0.9337
23 HH6 0.9334
24 RSV 0.9332
25 NAL 0.9320
26 TR7 0.9312
27 3IB 0.9311
28 C4E 0.9309
29 CX4 0.9305
30 272 0.9301
31 F40 0.9300
32 9VZ 0.9298
33 AJG 0.9284
34 CUT 0.9281
35 FCW 0.9268
36 EYY 0.9263
37 TCR 0.9259
38 0DF 0.9254
39 BZM 0.9249
40 1FE 0.9243
41 9F8 0.9243
42 EUH 0.9238
43 7L4 0.9236
44 I2E 0.9229
45 4Z1 0.9229
46 GB4 0.9227
47 NEU 0.9224
48 NIF 0.9224
49 ZIQ 0.9220
50 2GQ 0.9216
51 7AP 0.9213
52 NFZ 0.9211
53 FT6 0.9208
54 II4 0.9208
55 P4L 0.9207
56 H4B 0.9203
57 EV3 0.9202
58 BB4 0.9198
59 NPS 0.9194
60 TSR 0.9191
61 S8P 0.9187
62 52F 0.9184
63 DTE 0.9183
64 78U 0.9183
65 L2K 0.9180
66 5WN 0.9173
67 3TC 0.9172
68 5C1 0.9166
69 BIO 0.9166
70 DFL 0.9159
71 SYE 0.9158
72 SSY 0.9156
73 8RK 0.9155
74 NWD 0.9154
75 AJ1 0.9152
76 LL1 0.9151
77 JCZ 0.9150
78 JHY 0.9149
79 XI7 0.9148
80 A6W 0.9147
81 M3Q 0.9147
82 BXZ 0.9145
83 HBI 0.9144
84 AUV 0.9141
85 0K7 0.9140
86 1V1 0.9140
87 Y3L 0.9137
88 20D 0.9137
89 5S9 0.9136
90 5NN 0.9135
91 0LO 0.9131
92 H2B 0.9125
93 790 0.9123
94 RGK 0.9121
95 3D8 0.9121
96 A9B 0.9117
97 LIG 0.9113
98 2QU 0.9111
99 363 0.9108
100 IOS 0.9106
101 3EB 0.9106
102 5AD 0.9098
103 VBC 0.9097
104 JSX 0.9096
105 6C5 0.9095
106 4AU 0.9095
107 6DQ 0.9095
108 ZON 0.9093
109 BQ2 0.9092
110 5TO 0.9091
111 5F8 0.9091
112 NKI 0.9091
113 4NR 0.9090
114 4AB 0.9089
115 HMZ 0.9087
116 IAC 0.9086
117 DAH 0.9083
118 2P3 0.9083
119 3GX 0.9082
120 MPU 0.9080
121 3F4 0.9077
122 5E5 0.9076
123 25F 0.9075
124 FWD 0.9073
125 7FU 0.9069
126 XEN 0.9068
127 DXK 0.9066
128 VM1 0.9065
129 109 0.9061
130 4ZF 0.9061
131 TOH 0.9058
132 5B2 0.9057
133 RVE 0.9055
134 KP2 0.9052
135 MP5 0.9052
136 SZ5 0.9051
137 YIH 0.9051
138 AMR 0.9050
139 4CN 0.9048
140 QIV 0.9045
141 EUE 0.9043
142 9UL 0.9042
143 5VU 0.9041
144 NPX 0.9041
145 YF3 0.9037
146 1AJ 0.9036
147 BHS 0.9035
148 THU 0.9033
149 6J9 0.9031
150 KWB 0.9028
151 ZEB 0.9028
152 27K 0.9027
153 AP6 0.9026
154 5FL 0.9025
155 7ZO 0.9024
156 2LW 0.9024
157 2JX 0.9023
158 MD6 0.9023
159 7EH 0.9022
160 PRL 0.9021
161 FCD 0.9019
162 ALN 0.9018
163 IQW 0.9017
164 4I8 0.9016
165 5V7 0.9015
166 YE7 0.9014
167 LLT 0.9013
168 M78 0.9012
169 6QT 0.9010
170 HA6 0.9008
171 5OO 0.9008
172 ETV 0.9008
173 ZSP 0.9006
174 J4K 0.9004
175 HWH 0.9004
176 OLU 0.9004
177 LWS 0.9004
178 YE6 0.9004
179 YZ9 0.9004
180 5F5 0.9004
181 9JT 0.9003
182 WV7 0.9002
183 6FG 0.9002
184 6C8 0.9001
185 1HR 0.8999
186 A7H 0.8998
187 2FX 0.8998
188 WLH 0.8998
189 J38 0.8996
190 THM 0.8996
191 LR2 0.8995
192 H35 0.8994
193 1HP 0.8994
194 5O5 0.8993
195 JF8 0.8990
196 1SF 0.8989
197 3D3 0.8988
198 U13 0.8986
199 9CE 0.8986
200 6C9 0.8985
201 RCV 0.8984
202 DDC 0.8980
203 6XC 0.8980
204 0SY 0.8980
205 1BW 0.8979
206 657 0.8978
207 TOM 0.8975
208 8YH 0.8975
209 0OK 0.8975
210 4OG 0.8974
211 1Q4 0.8974
212 AVA 0.8973
213 1XS 0.8972
214 L5D 0.8970
215 A73 0.8969
216 JFS 0.8968
217 36M 0.8968
218 N1E 0.8967
219 M02 0.8967
220 4EU 0.8966
221 78Y 0.8966
222 4FF 0.8963
223 1QP 0.8962
224 2D2 0.8960
225 ET0 0.8960
226 X2M 0.8959
227 JY2 0.8956
228 5TZ 0.8954
229 PLP 0.8952
230 CUH 0.8952
231 8Y7 0.8950
232 6J5 0.8948
233 833 0.8946
234 IQQ 0.8946
235 0FR 0.8945
236 3AK 0.8945
237 H75 0.8944
238 VT3 0.8942
239 Q4G 0.8940
240 JGB 0.8939
241 M3W 0.8939
242 MS0 0.8938
243 3WO 0.8938
244 3WN 0.8938
245 CUE 0.8937
246 A05 0.8935
247 6C4 0.8935
248 GNR 0.8934
249 ZHA 0.8934
250 P93 0.8933
251 EV2 0.8933
252 5P3 0.8931
253 EYJ 0.8928
254 CC5 0.8927
255 D1Y 0.8927
256 DBE 0.8926
257 4BX 0.8925
258 B5A 0.8924
259 B21 0.8922
260 S1D 0.8922
261 SAZ 0.8920
262 LTT 0.8918
263 CFA 0.8918
264 EST 0.8916
265 2KU 0.8916
266 FHV 0.8914
267 EQU 0.8914
268 SX2 0.8913
269 S7G 0.8913
270 T1N 0.8912
271 LRW 0.8912
272 PMM 0.8912
273 8CC 0.8911
274 ZEA 0.8910
275 DX2 0.8910
276 XCG 0.8908
277 TMG 0.8908
278 3WK 0.8906
279 NEO 0.8905
280 LI7 0.8901
281 DUR 0.8898
282 TJM 0.8898
283 CDJ 0.8896
284 ERZ 0.8895
285 M5H 0.8895
286 P9E 0.8894
287 5F1 0.8894
288 BIK 0.8894
289 6MW 0.8893
290 GO8 0.8892
291 KF5 0.8890
292 GXG 0.8888
293 LEL 0.8888
294 4YZ 0.8885
295 D2G 0.8883
296 AC2 0.8882
297 SJR 0.8882
298 7PJ 0.8882
299 PE2 0.8880
300 EYM 0.8880
301 ASE 0.8880
302 CKA 0.8880
303 SRO 0.8879
304 6JM 0.8878
305 3VX 0.8878
306 JA5 0.8876
307 7EL 0.8875
308 KYN 0.8875
309 GO2 0.8875
310 BBY 0.8875
311 68B 0.8874
312 GB5 0.8874
313 RNK 0.8874
314 EYV 0.8873
315 4XF 0.8873
316 PLR 0.8872
317 NK5 0.8871
318 SNJ 0.8871
319 0J2 0.8871
320 PMP 0.8868
321 FER 0.8868
322 B41 0.8867
323 KMY 0.8866
324 2QV 0.8861
325 6JO 0.8860
326 4UM 0.8859
327 27M 0.8858
328 7MW 0.8854
329 EQW 0.8854
330 DHC 0.8854
331 ENO 0.8852
332 EYA 0.8852
333 122 0.8851
334 A5H 0.8849
335 MKN 0.8847
336 4G2 0.8847
337 IDZ 0.8847
338 0ON 0.8847
339 5UD 0.8845
340 6KT 0.8845
341 KW7 0.8845
342 N91 0.8845
343 CHQ 0.8845
344 ODK 0.8845
345 ISJ 0.8844
346 69K 0.8843
347 QMS 0.8841
348 W8L 0.8840
349 K7H 0.8839
350 ALE 0.8839
351 B61 0.8839
352 C2Y 0.8838
353 ISC 0.8836
354 FZ0 0.8835
355 AVX 0.8833
356 ZZA 0.8833
357 F52 0.8833
358 D25 0.8832
359 MW5 0.8830
360 ENG 0.8829
361 X6P 0.8829
362 H2W 0.8828
363 C82 0.8826
364 J3Z 0.8826
365 BP7 0.8825
366 Q5M 0.8825
367 4GU 0.8821
368 2PK 0.8821
369 CSN 0.8820
370 3VQ 0.8820
371 49P 0.8820
372 L03 0.8818
373 90G 0.8818
374 HXY 0.8818
375 EZL 0.8818
376 G6P 0.8816
377 U14 0.8816
378 8EQ 0.8816
379 51Y 0.8815
380 18E 0.8815
381 F18 0.8815
382 27F 0.8814
383 MDR 0.8813
384 FF2 0.8813
385 60L 0.8811
386 108 0.8811
387 3D1 0.8806
388 LVY 0.8806
389 UAY 0.8805
390 3VW 0.8805
391 CX6 0.8803
392 EXL 0.8803
393 I59 0.8802
394 EY7 0.8802
395 801 0.8802
396 RDV 0.8801
397 U7E 0.8801
398 E9L 0.8800
399 QME 0.8799
400 5H6 0.8797
401 91F 0.8796
402 JYW 0.8796
403 JYT 0.8796
404 S0W 0.8795
405 PPT 0.8793
406 JYK 0.8792
407 NAG 0.8791
408 ARP 0.8791
409 22T 0.8790
410 ZME 0.8788
411 SBK 0.8787
412 LDC 0.8787
413 AHC 0.8786
414 ZRK 0.8785
415 LZ5 0.8785
416 0OY 0.8784
417 ZIP 0.8782
418 HPP 0.8782
419 X48 0.8782
420 EES 0.8780
421 KLE 0.8779
422 6DP 0.8778
423 5ZM 0.8777
424 KCH 0.8777
425 K48 0.8777
426 RKY 0.8777
427 JXT 0.8776
428 38E 0.8776
429 A63 0.8775
430 YOF 0.8775
431 MJW 0.8774
432 HNT 0.8772
433 BZQ 0.8772
434 BG6 0.8770
435 1FL 0.8770
436 HNM 0.8770
437 8D6 0.8770
438 90M 0.8769
439 4FE 0.8768
440 PQT 0.8768
441 0OM 0.8768
442 BSA 0.8767
443 HC4 0.8767
444 SJK 0.8766
445 5O6 0.8766
446 ZEZ 0.8766
447 EWG 0.8765
448 D8Q 0.8765
449 08C 0.8765
450 120 0.8764
451 L1T 0.8763
452 R4E 0.8762
453 2PV 0.8761
454 WCU 0.8761
455 K82 0.8760
456 PXP 0.8760
457 Z25 0.8759
458 QUS 0.8759
459 5TT 0.8755
460 3WL 0.8755
461 IQ5 0.8754
462 AED 0.8754
463 M4N 0.8753
464 GEN 0.8753
465 DBS 0.8752
466 4B0 0.8752
467 774 0.8750
468 G14 0.8750
469 SU9 0.8750
470 1A7 0.8750
471 KLS 0.8750
472 STV 0.8750
473 ELH 0.8749
474 GJK 0.8747
475 MEX 0.8746
476 RF2 0.8746
477 TSS 0.8745
478 QR2 0.8744
479 14W 0.8744
480 6FB 0.8744
481 FM2 0.8743
482 FNA 0.8743
483 4MP 0.8743
484 C53 0.8742
485 B1J 0.8741
486 848 0.8739
487 47V 0.8739
488 SQV 0.8734
489 0XR 0.8733
490 DEW 0.8733
491 54X 0.8732
492 ZYQ 0.8732
493 PTB 0.8730
494 XEV 0.8730
495 22F 0.8730
496 5WT 0.8730
497 6HP 0.8729
498 7PS 0.8729
499 JAH 0.8728
500 N7I 0.8728
501 1A5 0.8727
502 S0D 0.8727
503 TCC 0.8727
504 XYP XIF 0.8724
505 XIF XYP 0.8724
506 B0K 0.8723
507 1UZ 0.8722
508 EVO 0.8722
509 IQZ 0.8722
510 JMG 0.8722
511 N4E 0.8722
512 LFQ 0.8721
513 X0T 0.8719
514 JP2 0.8719
515 D87 0.8718
516 4Z0 0.8717
517 7G2 0.8716
518 4R1 0.8715
519 XYS XYP 0.8715
520 QEI 0.8712
521 AKD 0.8711
522 TIA 0.8710
523 22L 0.8710
524 ESJ 0.8709
525 JXK 0.8709
526 LO1 0.8709
527 N0Z 0.8708
528 BMZ 0.8707
529 KWV 0.8707
530 JBZ 0.8707
531 QUB 0.8707
532 3Y7 0.8705
533 NOS 0.8704
534 X0U 0.8701
535 ARJ 0.8701
536 UN3 0.8700
537 GA2 0.8699
538 E6Q 0.8699
539 CR4 0.8697
540 A7Q 0.8694
541 92O 0.8693
542 P1J 0.8692
543 PIC 0.8692
544 S46 0.8692
545 KYA 0.8691
546 P7V 0.8691
547 397 0.8689
548 MFZ 0.8688
549 PPN 0.8686
550 PZP 0.8685
551 M4E 0.8682
552 124 0.8681
553 D1G 0.8681
554 38B 0.8680
555 30G 0.8679
556 6VW 0.8678
557 6BK 0.8678
558 39Z 0.8678
559 3R4 0.8678
560 EAJ 0.8678
561 7ZL 0.8678
562 JRO 0.8678
563 0MB 0.8678
564 7MX 0.8677
565 AJD 0.8676
566 L21 0.8676
567 EY2 0.8676
568 D64 0.8675
569 OA1 0.8675
570 MUR 0.8675
571 3IP 0.8674
572 F5C 0.8673
573 ZRL 0.8673
574 CIY 0.8673
575 9KZ 0.8672
576 J1K 0.8671
577 M01 0.8670
578 3ZB 0.8668
579 JTF 0.8668
580 GXD 0.8668
581 NVS 0.8667
582 5JT 0.8667
583 9NB 0.8666
584 BGU 0.8665
585 P81 0.8665
586 KU1 0.8665
587 A98 0.8662
588 GLP 0.8661
589 A51 0.8660
590 FZM 0.8658
591 GVY 0.8654
592 GHQ 0.8653
593 SWX 0.8653
594 TVC 0.8653
595 M9N 0.8653
596 JTA 0.8653
597 6L6 0.8651
598 L12 0.8650
599 CLI 0.8648
600 20N 0.8648
601 CXH 0.8647
602 61M 0.8647
603 0QA 0.8647
604 67Y 0.8646
605 GJB 0.8644
606 28S 0.8643
607 97K 0.8643
608 AO 0.8642
609 121 0.8641
610 P80 0.8641
611 X04 0.8641
612 GNV 0.8637
613 VUP 0.8637
614 S7S 0.8636
615 4BY 0.8635
616 NRA 0.8634
617 ONZ 0.8633
618 9FH 0.8632
619 AGI 0.8630
620 LR8 0.8630
621 3C5 0.8630
622 1PS 0.8630
623 92G 0.8629
624 MUX 0.8628
625 D9Z 0.8628
626 TXW 0.8626
627 A6P 0.8626
628 9R5 0.8626
629 Q92 0.8626
630 V1T 0.8625
631 1OT 0.8623
632 5GT 0.8623
633 JWS 0.8622
634 A8D 0.8619
635 6H2 0.8618
636 PRO GLY 0.8618
637 HJ7 0.8617
638 EAT 0.8616
639 92P 0.8615
640 12R 0.8615
641 S60 0.8615
642 5M2 0.8613
643 Z21 0.8613
644 UN9 0.8613
645 Z70 0.8612
646 2HC 0.8612
647 XDL XYP 0.8612
648 QH3 0.8608
649 5WW 0.8607
650 4ZD 0.8606
651 DRG 0.8606
652 L07 0.8606
653 TID 0.8606
654 LSQ 0.8605
655 KLV 0.8605
656 1R5 0.8605
657 5OR 0.8604
658 ZYV 0.8604
659 6DH 0.8602
660 5WS 0.8600
661 8G6 0.8597
662 S62 0.8597
663 WVV 0.8596
664 PNP 0.8595
665 HVE 0.8588
666 EEK 0.8586
667 6NZ 0.8583
668 YIP 0.8583
669 DX6 0.8583
670 428 0.8583
671 E9S 0.8582
672 6T5 0.8582
673 UNJ 0.8580
674 BPY 0.8578
675 NOC 0.8576
676 KPV 0.8575
677 3C3 0.8573
678 2WU 0.8573
679 LU2 0.8570
680 0NX 0.8570
681 492 0.8570
682 DX7 0.8569
683 XQI 0.8568
684 OW7 0.8566
685 D3G 0.8565
686 68A 0.8563
687 F6P 0.8562
688 K3D 0.8558
689 TB8 0.8556
690 RCM 0.8556
691 8NB 0.8555
692 BJ4 0.8551
693 M5E 0.8548
694 GNJ 0.8546
695 S98 0.8545
696 NYJ 0.8542
697 FWB 0.8541
698 6P3 0.8537
699 P7Y 0.8531
700 JB8 0.8530
701 AQN 0.8530
702 O9Z 0.8527
703 GNW 0.8523
704 THA 0.8518
705 XYP XYS 0.8516
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
APoc FAQ
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