Receptor
PDB id Resolution Class Description Source Keywords
4PHK 2.05 Å EC: 3.4.22.17 THE STRUCTURAL BASIS OF DIFFERENTIAL INHIBITION OF HUMAN CAL INDOLE AND PHENYL ALPHA-MERCAPTOACRYLIC ACIDS. THE COMPLEX 3 -(4-CHLOROPHENYL)-2-MERCAPTOACRYLIC ACID HOMO SAPIENS DOMAIN VI PEF(S) CALCIUM BINDING PROTEASE 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...
2UB B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
214.669 C9 H7 Cl O2 S c1cc(...
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: 2UB; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2UB 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 2UB; Similar ligands found: 447
No: Ligand Similarity coefficient
1 DTY 0.9842
2 TYR 0.9836
3 FHC 0.9811
4 ENO 0.9809
5 ISA 0.9799
6 HPP 0.9699
7 AHC 0.9611
8 TYE 0.9574
9 TYC 0.9572
10 PHE 0.9570
11 NFA 0.9564
12 IYR 0.9545
13 PPY 0.9543
14 DAH 0.9536
15 DPN 0.9527
16 YOF 0.9521
17 S0W 0.9516
18 PFF 0.9508
19 EN1 0.9471
20 F90 0.9460
21 N2Y 0.9429
22 E0O 0.9426
23 HXY 0.9417
24 PPT 0.9415
25 B3U 0.9414
26 HWD 0.9412
27 4CF 0.9407
28 PH3 0.9403
29 CLT 0.9389
30 0A1 0.9381
31 HFA 0.9374
32 HF2 0.9361
33 M6H 0.9359
34 HIC 0.9349
35 S0F 0.9323
36 P58 0.9313
37 M5E 0.9306
38 BRH 0.9301
39 DHC 0.9300
40 PHI 0.9284
41 HX8 0.9281
42 4BF 0.9280
43 J4K 0.9276
44 MJ5 0.9265
45 IPO 0.9263
46 4HP 0.9263
47 HCI 0.9246
48 YIE 0.9245
49 R9J 0.9244
50 CH8 0.9235
51 C82 0.9234
52 S2P 0.9226
53 CFA 0.9215
54 HNL 0.9205
55 DIR 0.9201
56 3QM 0.9201
57 QUS 0.9199
58 HHH 0.9195
59 3QO 0.9194
60 FTV 0.9191
61 RQD 0.9188
62 SHI 0.9183
63 CWD 0.9179
64 TYL 0.9179
65 YPN 0.9173
66 0QW 0.9167
67 IWD 0.9167
68 FPL 0.9166
69 3TC 0.9163
70 TRP 0.9161
71 7QS 0.9160
72 HIS 0.9158
73 B40 0.9153
74 BPW 0.9152
75 K7M 0.9151
76 9VQ 0.9147
77 AOT 0.9146
78 MMS 0.9135
79 A7Q 0.9130
80 BWD 0.9128
81 4PN 0.9121
82 GWM 0.9121
83 FK8 0.9119
84 GCO 0.9119
85 IC9 0.9118
86 I2E 0.9118
87 1BN 0.9118
88 9W5 0.9112
89 56D 0.9103
90 Y4L 0.9102
91 F06 0.9101
92 LL2 0.9101
93 SYC 0.9094
94 M74 0.9091
95 AEG 0.9090
96 TIH 0.9088
97 2B4 0.9085
98 GLO 0.9081
99 N9J 0.9079
100 HJH 0.9077
101 33S 0.9077
102 JRB 0.9066
103 FWD 0.9064
104 PF1 0.9062
105 DEW 0.9062
106 3CR 0.9061
107 HNK 0.9060
108 LVD 0.9060
109 XIZ 0.9059
110 MP5 0.9059
111 DUR 0.9058
112 4MP 0.9054
113 HHI 0.9051
114 0OY 0.9049
115 PMF 0.9049
116 SOJ 0.9048
117 NCT 0.9048
118 CXH 0.9041
119 4OG 0.9033
120 5WZ 0.9031
121 MES 0.9031
122 LTN 0.9028
123 M45 0.9028
124 CUT 0.9027
125 XYH 0.9027
126 SV4 0.9027
127 K80 0.9025
128 SOR 0.9022
129 DYT 0.9020
130 HNH 0.9020
131 R2P 0.9019
132 2C2 0.9018
133 BNF 0.9014
134 7Q1 0.9012
135 3YP 0.9010
136 CXP 0.9009
137 LTT 0.9006
138 BPY 0.9003
139 BNL 0.9003
140 OOG 0.9002
141 0A9 0.9002
142 DHI 0.9001
143 36M 0.9001
144 Q04 0.9000
145 4FP 0.8999
146 B85 0.8998
147 SMN 0.8997
148 3IL 0.8994
149 PO6 0.8992
150 CS2 0.8990
151 HNM 0.8989
152 3VW 0.8988
153 TCC 0.8986
154 1VK 0.8982
155 KDG 0.8981
156 DHY 0.8980
157 A3M 0.8977
158 CPZ 0.8977
159 NFM 0.8971
160 0OL 0.8970
161 R9M 0.8968
162 PPN 0.8968
163 QH3 0.8962
164 1Z6 0.8962
165 Q9Z 0.8961
166 M3H 0.8958
167 4VY 0.8955
168 54F 0.8953
169 4AF 0.8949
170 LGT 0.8947
171 GRO 0.8942
172 Q06 0.8940
173 4TB 0.8940
174 EQW 0.8940
175 FT6 0.8940
176 E9P 0.8940
177 8OB 0.8939
178 ALE 0.8938
179 YIH 0.8933
180 TZM 0.8932
181 PBA 0.8932
182 GLR 0.8930
183 5O5 0.8928
184 FUD 0.8920
185 EYJ 0.8916
186 8OE 0.8916
187 ITW 0.8914
188 9PL 0.8914
189 6HO 0.8908
190 TCL 0.8907
191 T03 0.8906
192 DCN 0.8906
193 HPS 0.8906
194 ICB 0.8905
195 AHN 0.8904
196 PYU 0.8904
197 REL 0.8902
198 3LR 0.8899
199 APG 0.8899
200 PAC 0.8899
201 9VZ 0.8898
202 50C 0.8896
203 MTL 0.8896
204 PCS 0.8895
205 JZA 0.8895
206 YF3 0.8895
207 FB4 0.8894
208 ONL 0.8893
209 LNR 0.8892
210 EYY 0.8892
211 B41 0.8891
212 DCZ 0.8891
213 22F 0.8890
214 UA5 0.8890
215 XDK 0.8887
216 SBK 0.8887
217 P80 0.8885
218 DTR 0.8885
219 173 0.8885
220 C53 0.8883
221 BZQ 0.8883
222 XRX 0.8883
223 OHJ 0.8881
224 F4K 0.8879
225 OTR 0.8877
226 AMQ 0.8876
227 ALA ALA 0.8870
228 GVG 0.8870
229 RLG 0.8870
230 RVE 0.8869
231 PLR 0.8869
232 N4B 0.8868
233 9BF 0.8865
234 3BU 0.8863
235 GAE 0.8863
236 4ZD 0.8862
237 2GA 0.8861
238 SOL 0.8859
239 3C4 0.8858
240 IOP 0.8857
241 ZIQ 0.8857
242 CTE 0.8857
243 MSR 0.8854
244 S3C 0.8853
245 JF6 0.8853
246 27L 0.8851
247 HGA 0.8847
248 3HP 0.8847
249 1PS 0.8846
250 C6Z 0.8843
251 DXG 0.8842
252 GNW 0.8842
253 TZP 0.8841
254 SYM 0.8840
255 LFC 0.8837
256 Z70 0.8837
257 YI6 0.8836
258 KYN 0.8834
259 3NF 0.8832
260 LPK 0.8831
261 4BX 0.8828
262 E4P 0.8827
263 SAF 0.8825
264 NAG 0.8821
265 8U3 0.8819
266 2LT 0.8819
267 CK2 0.8819
268 LYS 0.8819
269 DDU 0.8817
270 2C0 0.8816
271 RBJ 0.8815
272 A5E 0.8815
273 7BC 0.8812
274 TOH 0.8811
275 1OH 0.8809
276 7R4 0.8808
277 DE3 0.8807
278 PRA 0.8807
279 XDE 0.8805
280 9RW 0.8804
281 HSO 0.8804
282 S7A 0.8804
283 61M 0.8802
284 SQ7 0.8801
285 PSJ 0.8800
286 L99 0.8798
287 6FZ 0.8796
288 4LW 0.8795
289 11C 0.8793
290 C0H 0.8793
291 M72 0.8792
292 HL4 0.8791
293 ERZ 0.8788
294 46P 0.8785
295 ASC 0.8782
296 2NP 0.8782
297 1A7 0.8782
298 6J5 0.8781
299 L13 0.8780
300 FA1 0.8780
301 BP3 0.8780
302 I4B 0.8778
303 CH9 0.8778
304 PBN 0.8777
305 NOK 0.8776
306 O45 0.8775
307 0NX 0.8770
308 92G 0.8770
309 RMN 0.8769
310 LSQ 0.8768
311 SB7 0.8767
312 QY9 0.8767
313 S24 0.8766
314 8OZ 0.8766
315 SDF 0.8765
316 268 0.8764
317 A6H 0.8763
318 LDC 0.8763
319 M4T 0.8762
320 LLH 0.8761
321 HLP 0.8758
322 1L5 0.8756
323 A9P 0.8755
324 3VR 0.8755
325 AKG 0.8752
326 KTA 0.8751
327 1FD 0.8747
328 URO 0.8745
329 URS 0.8744
330 THU 0.8743
331 SLY 0.8742
332 TAG 0.8741
333 AEF 0.8741
334 3W1 0.8738
335 BL0 0.8735
336 GLN 0.8734
337 7VP 0.8734
338 UN1 0.8732
339 GZQ 0.8730
340 K6H 0.8729
341 A9O 0.8729
342 AVI 0.8728
343 6J9 0.8725
344 7ZL 0.8725
345 HDH 0.8724
346 JPQ 0.8724
347 4LV 0.8724
348 Q03 0.8721
349 FF3 0.8720
350 15E 0.8720
351 2JX 0.8718
352 THM 0.8717
353 YRL 0.8716
354 86L 0.8715
355 EXR 0.8714
356 PTU 0.8710
357 CLU 0.8710
358 9RH 0.8709
359 TLM 0.8708
360 848 0.8708
361 XEN 0.8706
362 1XA 0.8705
363 HX4 0.8704
364 92K 0.8703
365 NYL 0.8701
366 M2E 0.8700
367 SQ4 0.8700
368 L22 0.8699
369 ISD 0.8695
370 MXN 0.8695
371 ING 0.8692
372 A4N 0.8689
373 TH4 0.8686
374 2DL 0.8686
375 GLU 0.8686
376 RNS 0.8686
377 K82 0.8682
378 4RW 0.8681
379 XI7 0.8675
380 ENW 0.8674
381 BQ2 0.8673
382 YIP 0.8672
383 TSR 0.8672
384 4FA 0.8671
385 F9P 0.8670
386 MPP 0.8670
387 3IP 0.8670
388 LT1 0.8670
389 7OD 0.8669
390 TT4 0.8668
391 5GU 0.8666
392 23J 0.8665
393 HO6 0.8664
394 A7K 0.8663
395 RES 0.8662
396 KPV 0.8662
397 X48 0.8660
398 5VL 0.8660
399 DJN 0.8660
400 DTE 0.8657
401 36Y 0.8649
402 MUC 0.8648
403 263 0.8648
404 42J 0.8647
405 DC5 0.8646
406 LDP 0.8645
407 SQP 0.8637
408 1WC 0.8637
409 S46 0.8636
410 41K 0.8633
411 258 0.8633
412 TMG 0.8633
413 3H2 0.8632
414 78U 0.8631
415 LJ4 0.8630
416 A8K 0.8628
417 HMS 0.8622
418 CUH 0.8620
419 NMM 0.8620
420 CC5 0.8615
421 1FF 0.8614
422 2QC 0.8611
423 R20 0.8608
424 IWT 0.8607
425 4EU 0.8606
426 NVU 0.8602
427 3EB 0.8601
428 1Z8 0.8600
429 7UZ 0.8599
430 T2D 0.8595
431 I3E 0.8585
432 BP6 0.8585
433 SDD 0.8576
434 88L 0.8574
435 6FG 0.8567
436 GC3 0.8566
437 2IT 0.8564
438 23N 0.8564
439 AHL 0.8560
440 M3P 0.8559
441 S0G 0.8559
442 152 0.8549
443 69K 0.8549
444 GF4 0.8546
445 ZON 0.8545
446 NGT 0.8535
447 R9S 0.8519
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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