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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:304;
A:305;
B:303;
B:302;
B:305;
A:303;
A:304;
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...
EDO B:306;
A:307;
B:307;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
3SU A:301;
B:301;
Valid;
Valid;
none;
none;
ic50 = 100 nM
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 = 100 nM 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 = 100 nM 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 = 100 nM 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 = 100 nM 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 = 100 nM 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 = 100 nM 3SU C11 H8 Br N O2 S c1cc2c(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3SU; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3SU 1 1
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: 171
This union binding pocket(no: 1) in the query (biounit: 4wq2.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 5NNT DPV None
3 1UO4 PIH None
4 1NU4 MLA None
5 5MT9 SRO None
6 5MT9 ARG None
7 5UGW GSH None
8 4WG0 CHD None
9 4O4Z N2O None
10 4KVX ACO None
11 3BZ3 YAM None
12 3GUZ PAF None
13 4F4S EFO None
14 2HFN FMN None
15 5N8V KZZ None
16 1HBK COA None
17 2E2R 2OH 1.15607
18 4G86 BNT 1.7341
19 3HSS MLA 1.7341
20 2VCN ISZ 1.7341
21 1GHE ACO 1.7341
22 1GNI OLA 2.31214
23 3GXO MQA 2.31214
24 4C01 QY9 2.31214
25 1L0I PSR 2.5641
26 3KP6 SAL 2.64901
27 6CB2 OLC 2.89017
28 3LN0 52B 2.89017
29 1TUU ADP 2.89017
30 1TV5 N8E 2.89017
31 4ORM 2V6 2.89017
32 4ORM FMN 2.89017
33 4ORM ORO 2.89017
34 1ZED PNP 2.89017
35 2CNT COA 3.125
36 3G4Q MCH 3.42466
37 3E2M E2M 3.46821
38 4TV1 36M 3.46821
39 3KYQ DPV 3.46821
40 5HCY 60D 3.46821
41 2NPA MMB 3.46821
42 5AAV GW5 3.46821
43 3KDU NKS 3.46821
44 4TUZ 36J 3.46821
45 2QE4 JJ3 3.46821
46 1K7L 544 3.46821
47 4MG9 27K 3.46821
48 4DHL 0K7 3.46821
49 2QZO KN1 3.46821
50 4MGD 27N 3.46821
51 2BJ4 OHT 3.46821
52 4MG8 27J 3.46821
53 4DHY S41 3.46821
54 4MGB XDH 3.46821
55 3SP6 IL2 3.46821
56 3R9C ECL 3.46821
57 1HG4 LPP 3.46821
58 3FEI CTM 3.46821
59 4V1F BQ1 3.48837
60 4MA7 P2Z 3.50877
61 2VBQ BSJ 3.63636
62 3K9U ACO 3.77358
63 3WYJ H78 4.04624
64 4PGK Y69 4.04624
65 3BGD PM6 4.04624
66 6CGN DA 4.04624
67 2E9L OLA 4.04624
68 6BR8 PGV 4.04624
69 6ARJ SAH 4.04624
70 6ARJ BW4 4.04624
71 3R9V DXC 4.04624
72 5ZW7 FAD 4.04624
73 2E9L PLM 4.04624
74 2E9L BGC 4.04624
75 4DYG MES 4.04624
76 2BP1 FLC 4.04624
77 5EY0 GTP 4.04624
78 3ZLR X0B 4.43038
79 2BHW NEX 4.62428
80 4IA6 EIC 4.62428
81 5KOD IAC 4.62428
82 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 5.20231
83 1P0H ACO 5.20231
84 1P0H COA 5.20231
85 5NTP 98E 5.20231
86 4Y30 SAH 5.20231
87 4Y30 49L 5.20231
88 5IXK 6EW 5.20231
89 3E70 GDP 5.20231
90 1XDY MTE 5.20231
91 4DE2 DN3 5.20231
92 4DDY DN6 5.20231
93 1MID LAP 5.49451
94 5IF4 6AK 5.66038
95 2E2P ADP 5.78035
96 5J6A P46 5.78035
97 5LX9 OLB 5.78035
98 3GZ9 D32 5.78035
99 1E4I NFG 5.78035
100 5AZC PGT 5.78035
101 6C7D EOJ 5.78035
102 5NCB JZ3 5.78035
103 1QSM ACO 5.92105
104 2YJD YJD 6.35838
105 2I0G I0G 6.35838
106 3SQP 3J8 6.35838
107 5LOF 70R 6.35838
108 1G2N EPH 6.35838
109 3OLL EST 6.35838
110 3JZB 4HY 6.35838
111 1U3R 338 6.35838
112 2R40 EPH 6.35838
113 4WGF HX2 6.93642
114 2BCG GER 6.93642
115 1R6N 434 6.93642
116 1KAH HIS 6.93642
117 2YPO PHE 6.93642
118 6BJO DUY 7.2
119 2HHP FLC 7.51445
120 5ZQ4 AMP 7.69231
121 5M37 9SZ 8.09249
122 3NB0 G6P 8.09249
123 5LWY OLB 8.40336
124 3TDC 0EU 8.67052
125 3BPX SAL 8.78378
126 4LY9 1YY 9.24856
127 4LY9 S6P 9.24856
128 2P4Y C03 9.24856
129 3V66 D3A 9.82659
130 3CF6 SP1 9.82659
131 4OIV XX9 9.82659
132 1N46 PFA 9.82659
133 3OKI OKI 9.82659
134 5WL1 D3D 10.101
135 5C9J DAO 10.101
136 2XN3 ID8 10.4046
137 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 10.4046
138 3W54 RNB 10.4046
139 3F3E LEU 10.4046
140 4OGQ 1O2 10.625
141 4OGQ 7PH 10.625
142 4OGQ 2WD 10.625
143 3RMK BML 10.8434
144 4MRP GSH 10.9827
145 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.9827
146 1FX8 BOG 10.9827
147 6GMN F4E 11.3402
148 5CX6 CDP 11.5607
149 6CS9 PIO 12.1951
150 4XIZ LPP 12.3529
151 6IIU A8X 12.7168
152 3EYK EYK 13.2948
153 5OSW DIU 13.2948
154 1DTL BEP 14.9068
155 3O01 DXC 16.185
156 1V0C ACO 16.185
157 1V0C KNC 16.185
158 3HP9 CF1 17.341
159 2WOR 2AN 19
160 3G08 FEE 19.1919
161 5C1M OLC 21.9653
162 5Z84 CHD 26.0274
163 5W97 CHD 26.0274
164 2DYS PGV 26.0274
165 5ZCO CHD 26.0274
166 5Z84 PGV 26.0274
167 5ZCO PGV 26.0274
168 2DYR PGV 26.0274
169 5ZCO TGL 26.0274
170 1T0S BML 26.7442
171 3KO0 TFP 28.7129
Pocket No.: 2; Query (leader) PDB : 4WQ2; Ligand: 3SU; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 4wq2.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA None
2 2AX9 BHM 2.89017
3 1XW6 GSH 2.89017
4 2H7C COA 2.89017
5 5T9C G3P 2.89017
6 5DCH 1YO 3.46821
7 4XU6 TDA 3.46821
8 4YDQ ANP 3.46821
9 4YDQ HFG 3.46821
10 6BR8 6OU 4.04624
11 2Z9I GLY ALA THR VAL 4.62428
12 5V3Y 5V8 4.62428
13 3B9Z CO2 5.20231
14 4N14 WR7 5.20231
15 5B4B LP5 5.78035
16 5W7B MYR 6.38298
17 4YV5 SVR 6.55738
18 1M2Z BOG 6.93642
19 2GWH PCI 7.51445
20 2HZL PYR 7.51445
21 4X8D AVI 8.67052
22 6FS0 E4W 8.67052
23 2X1L MET 9.24856
24 4WH9 3M8 10.4046
25 1FCH TYR GLN SER LYS LEU 10.4046
26 1FM9 570 10.9827
27 1RDT 570 10.9827
28 3HB5 E2B 11.5607
29 5CHR 4NC 11.6788
30 5OCA 9QZ 12.1387
31 3HYW DCQ 12.7168
32 4G31 0WH 12.7168
33 3IS2 FAD 16.2338
34 2VWA PTY 17.8218
35 3SCM LGN 19.1919
36 3QLM PLM 25.8065
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