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: 57
This union binding pocket(no: 1) in the query (biounit: 4wq2.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.007732 0.43126 None
2 5UGW GSH 0.008371 0.42399 None
3 4KVX ACO 0.005119 0.41985 None
4 1GHE ACO 0.00879 0.40614 1.7341
5 1GNI OLA 0.02661 0.4514 2.31214
6 1TUU ADP 0.007735 0.42465 2.89017
7 1TV5 N8E 0.0249 0.40762 2.89017
8 4ORM 2V6 0.04598 0.40505 2.89017
9 4ORM FMN 0.04598 0.40505 2.89017
10 4ORM ORO 0.04598 0.40505 2.89017
11 3G4Q MCH 0.011 0.40392 3.42466
12 3KYQ DPV 0.003371 0.4429 3.46821
13 5HCY 60D 0.01103 0.42191 3.46821
14 4DHL 0K7 0.00934 0.41995 3.46821
15 3KDU NKS 0.01703 0.41707 3.46821
16 4TUZ 36J 0.005875 0.41669 3.46821
17 4MG9 27K 0.01722 0.407 3.46821
18 2BJ4 OHT 0.002581 0.40694 3.46821
19 4MG8 27J 0.00789 0.40671 3.46821
20 4DHY S41 0.01006 0.40504 3.46821
21 4MGB XDH 0.006504 0.40304 3.46821
22 2QE4 JJ3 0.04106 0.40048 3.46821
23 2QZO KN1 0.005468 0.40006 3.46821
24 3WYJ H78 0.003669 0.46042 4.04624
25 2E9L OLA 0.01218 0.41596 4.04624
26 2E9L PLM 0.01604 0.40925 4.04624
27 2E9L BGC 0.01685 0.40925 4.04624
28 5KOD IAC 0.03152 0.40201 4.62428
29 1P0H ACO 0.0124 0.43387 5.20231
30 1P0H COA 0.01205 0.43387 5.20231
31 4ZOM 4Q3 0.02841 0.41967 5.20231
32 4Y2H SAH 0.02313 0.40457 5.20231
33 4Y2H 49K 0.02361 0.40415 5.20231
34 1XDY MTE 0.00675 0.40233 5.20231
35 5IF4 6AK 0.001952 0.44195 5.66038
36 3K8L CEY 0.005074 0.44255 5.78035
37 2E2P ADP 0.004923 0.41608 5.78035
38 1QSM ACO 0.005435 0.41867 5.92105
39 2YJD YJD 0.001575 0.43419 6.35838
40 3SQP 3J8 0.009208 0.4225 6.35838
41 2Z7I 742 0.04563 0.40692 6.35838
42 1U3R 338 0.005633 0.40577 6.35838
43 3OLL EST 0.004694 0.4041 6.35838
44 1KAH HIS 0.02534 0.40111 6.93642
45 3TDC 0EU 0.000001038 0.70898 8.67052
46 5MES 7LT 0.007697 0.41119 8.67052
47 3BPX SAL 0.02286 0.40314 8.78378
48 5U98 1KX 0.0305 0.41103 10.101
49 5L2J 6UL 0.03849 0.409 10.2041
50 5L2J 70E 0.04646 0.40596 10.2041
51 3W54 RNB 0.001523 0.43056 10.4046
52 3F3E LEU 0.02266 0.4031 10.4046
53 4MRP GSH 0.008483 0.42142 10.9827
54 4XIZ LPP 0.004195 0.43208 12.3529
55 5IR4 ZPE 0.01065 0.42263 12.7168
56 3HP9 CF1 0.01174 0.41883 17.341
57 3G08 FEE 0.03964 0.40265 19.1919
Pocket No.: 2; Query (leader) PDB : 4WQ2; Ligand: 3SU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback