Receptor
PDB id Resolution Class Description Source Keywords
1alw 2.03 Å EC: 3.4.22.17 INHIBITOR AND CALCIUM BOUND DOMAIN VI OF PORCINE CALPAIN SUS SCROFA CALCIUM BINDING CALMODULIN LIKE DOMAIN OF CYSTEIN PROTEASE
Ref.: CRYSTAL STRUCTURE OF CALCIUM BOUND DOMAIN VI OF CAL 1.9 A RESOLUTION AND ITS ROLE IN ENZYME ASSEMBLY, REGULATION, AND INHIBITOR BINDING. NAT.STRUCT.BIOL. V. 4 539 1997
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:1;
A:2;
A:3;
A:4;
B:5;
B:6;
B:7;
B:8;
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...
ISA A:11;
B:12;
Valid;
Valid;
none;
none;
Ki = 0.3 uM
308.136 C9 H9 I 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: ISA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ISA 1 1
2 PHI 0.560976 0.689655
Similar Ligands (3D)
Ligand no: 1; Ligand: ISA; Similar ligands found: 337
No: Ligand Similarity coefficient
1 4BF 0.9923
2 PFF 0.9861
3 TYC 0.9860
4 TYR 0.9858
5 DTY 0.9858
6 EN1 0.9824
7 2UB 0.9799
8 ENO 0.9749
9 0A1 0.9681
10 NFA 0.9681
11 HFA 0.9660
12 4CF 0.9644
13 PHE 0.9615
14 E0O 0.9570
15 RQD 0.9566
16 DAH 0.9563
17 YOF 0.9563
18 TYE 0.9562
19 S0W 0.9558
20 HC4 0.9539
21 HIC 0.9533
22 R9J 0.9497
23 IYR 0.9483
24 B3U 0.9469
25 BRH 0.9467
26 DYT 0.9451
27 FHC 0.9433
28 F90 0.9411
29 PH3 0.9404
30 HWD 0.9399
31 Y4L 0.9386
32 M74 0.9384
33 SHI 0.9380
34 S2P 0.9366
35 HXY 0.9361
36 PCS 0.9354
37 MMS 0.9349
38 33S 0.9347
39 PPY 0.9340
40 HPP 0.9327
41 FTV 0.9325
42 3CR 0.9295
43 4AF 0.9286
44 56D 0.9285
45 0A9 0.9282
46 HIS 0.9275
47 IPO 0.9255
48 AHC 0.9247
49 7N8 0.9244
50 PBA 0.9241
51 YPN 0.9230
52 PF1 0.9224
53 CFA 0.9212
54 FK8 0.9204
55 K7M 0.9203
56 HJH 0.9201
57 C82 0.9187
58 AMQ 0.9186
59 B40 0.9186
60 QH3 0.9179
61 J0Z 0.9174
62 2LT 0.9174
63 DHC 0.9171
64 HF2 0.9169
65 PO6 0.9165
66 DIR 0.9144
67 GWM 0.9140
68 DPN 0.9139
69 4ZD 0.9130
70 YIE 0.9129
71 QUS 0.9127
72 CLT 0.9126
73 4FP 0.9124
74 P7Y 0.9115
75 PPT 0.9112
76 R2P 0.9110
77 UN1 0.9104
78 GCO 0.9102
79 CWD 0.9101
80 TIH 0.9096
81 IWD 0.9093
82 BPW 0.9092
83 LLH 0.9085
84 P80 0.9084
85 PMF 0.9083
86 M6H 0.9082
87 FWD 0.9082
88 9VQ 0.9081
89 J4K 0.9080
90 BWD 0.9080
91 3QM 0.9079
92 9B3 0.9070
93 HHI 0.9063
94 DCZ 0.9061
95 LVD 0.9060
96 2B4 0.9056
97 4HP 0.9055
98 XIZ 0.9049
99 AEG 0.9046
100 HCI 0.9035
101 DEW 0.9034
102 NFM 0.9032
103 SYC 0.9029
104 DUR 0.9019
105 TYL 0.9008
106 N2Y 0.9006
107 61M 0.8999
108 T03 0.8997
109 ARG 0.8996
110 4VY 0.8995
111 F06 0.8992
112 IC9 0.8989
113 TRP 0.8988
114 B85 0.8987
115 3YP 0.8986
116 LGT 0.8985
117 1FD 0.8981
118 CS2 0.8976
119 7UZ 0.8975
120 MP5 0.8973
121 UA5 0.8969
122 PPN 0.8968
123 DXG 0.8961
124 HHH 0.8961
125 Q9Z 0.8959
126 P58 0.8955
127 MES 0.8952
128 CXP 0.8949
129 SOL 0.8941
130 2GA 0.8940
131 XRX 0.8938
132 1BN 0.8937
133 THU 0.8935
134 EYJ 0.8934
135 SOR 0.8934
136 1X4 0.8929
137 S0F 0.8927
138 8U3 0.8926
139 Q03 0.8926
140 M5E 0.8925
141 DDU 0.8924
142 HNL 0.8921
143 15E 0.8919
144 HNK 0.8918
145 JZA 0.8916
146 E4P 0.8915
147 5O5 0.8912
148 YIH 0.8912
149 88L 0.8911
150 4BX 0.8910
151 N9J 0.8909
152 OOG 0.8905
153 1Z6 0.8899
154 OHJ 0.8898
155 I4B 0.8893
156 PAC 0.8893
157 HMS 0.8888
158 YF3 0.8882
159 QMP 0.8877
160 XRS 0.8872
161 HPS 0.8872
162 TOH 0.8868
163 HGA 0.8864
164 5WZ 0.8862
165 1PS 0.8861
166 S24 0.8859
167 N4B 0.8858
168 DHY 0.8858
169 CTE 0.8857
170 S7A 0.8856
171 PBN 0.8854
172 AHN 0.8850
173 I2E 0.8846
174 268 0.8844
175 NCT 0.8844
176 KDG 0.8842
177 DTR 0.8842
178 NNH 0.8841
179 K6H 0.8840
180 7MK 0.8839
181 DHI 0.8838
182 LTN 0.8837
183 SDF 0.8836
184 TZM 0.8835
185 9W5 0.8833
186 PRA 0.8832
187 MJ5 0.8830
188 ENW 0.8828
189 27L 0.8826
190 9BF 0.8823
191 SMN 0.8819
192 3C4 0.8819
193 URO 0.8819
194 KYN 0.8818
195 OTR 0.8818
196 LT1 0.8816
197 APG 0.8815
198 3PG 0.8815
199 HX8 0.8814
200 QBS 0.8812
201 FF3 0.8810
202 SEP 0.8806
203 Q02 0.8798
204 173 0.8795
205 RLG 0.8795
206 GGB 0.8795
207 36M 0.8793
208 ICB 0.8793
209 CH8 0.8792
210 7BC 0.8792
211 HNH 0.8788
212 DE3 0.8787
213 Q04 0.8787
214 HG3 0.8786
215 ID2 0.8786
216 HL4 0.8786
217 AEF 0.8784
218 GLO 0.8782
219 BNF 0.8781
220 0JD 0.8781
221 BTM 0.8773
222 SBK 0.8771
223 TAG 0.8771
224 GLR 0.8771
225 NYL 0.8770
226 IAR 0.8765
227 B41 0.8763
228 ANU 0.8763
229 4FA 0.8759
230 YRL 0.8759
231 Q06 0.8759
232 M4T 0.8758
233 11X 0.8756
234 54Z 0.8756
235 R9M 0.8751
236 2C2 0.8751
237 JF6 0.8751
238 M45 0.8749
239 3VR 0.8746
240 BQ2 0.8745
241 GRO 0.8744
242 C53 0.8738
243 M3H 0.8738
244 2HC 0.8738
245 MLZ 0.8736
246 A3M 0.8736
247 LL2 0.8734
248 7Y3 0.8729
249 THM 0.8725
250 FUD 0.8723
251 GNW 0.8722
252 RBJ 0.8721
253 MTL 0.8719
254 T07 0.8719
255 LSQ 0.8715
256 ABF 0.8715
257 9RW 0.8713
258 PLR 0.8713
259 8OZ 0.8711
260 3QO 0.8709
261 GVG 0.8708
262 DTE 0.8706
263 X1P 0.8705
264 86L 0.8704
265 FPL 0.8704
266 HNM 0.8701
267 LFC 0.8700
268 ALE 0.8699
269 LDP 0.8699
270 M72 0.8698
271 3HP 0.8696
272 9RH 0.8691
273 B86 0.8691
274 A29 0.8688
275 5BT 0.8688
276 SYM 0.8682
277 C6Z 0.8681
278 3IL 0.8676
279 API 0.8676
280 L06 0.8676
281 MCY 0.8675
282 6C5 0.8674
283 F52 0.8674
284 6FZ 0.8673
285 GLN 0.8672
286 LNR 0.8672
287 3NF 0.8672
288 AVI 0.8672
289 MN9 0.8666
290 NAG 0.8666
291 RMN 0.8662
292 RP3 0.8660
293 263 0.8659
294 QY9 0.8657
295 4Z9 0.8655
296 27K 0.8655
297 152 0.8654
298 42J 0.8654
299 HDH 0.8653
300 CTN 0.8652
301 0DN 0.8652
302 BZQ 0.8652
303 GLU 0.8651
304 EPE 0.8644
305 EUH 0.8643
306 YI6 0.8640
307 258 0.8637
308 T2D 0.8637
309 DAR 0.8634
310 DGN 0.8633
311 URS 0.8633
312 9PL 0.8627
313 KPA 0.8627
314 IOP 0.8627
315 5DS 0.8624
316 3W1 0.8616
317 MUC 0.8615
318 92K 0.8613
319 JRB 0.8607
320 DHR 0.8594
321 M28 0.8591
322 B09 0.8589
323 MPK 0.8588
324 XQI 0.8583
325 ISZ 0.8580
326 OHP 0.8579
327 8XL 0.8575
328 OIA 0.8574
329 4TB 0.8568
330 PTU 0.8566
331 IZC 0.8565
332 LYS 0.8564
333 3IP 0.8549
334 KMH 0.8523
335 23J 0.8521
336 MZM 0.8518
337 JFM 0.8517
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
Feedback