Receptor
PDB id Resolution Class Description Source Keywords
6mqd 1.6 Å EC: 3.1.1.4 MYOTOXIN II FROM BOTHROPS MOOJENI COMPLEXED WITH ROSMARINIC BOTHROPS MOOJENI ROSMARINIC ACID SNAKE VENOM TOXIN
Ref.: SEARCH FOR EFFICIENT INHIBITORS OF MYOTOXIC ACTIVIT BY OPHIDIAN PHOSPHOLIPASE A2-LIKE PROTEINS USING FU STRUCTURAL AND BIOINFORMATICS APPROACHES. SCI REP V. 9 510 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ROA A:201;
 Valid;
 none;
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360.315 C18 H16 O8 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YV5 1.9 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF MYOTOXIN II FROM BOTHROPS MOOJENI COMPL SURAMIN BOTHROPS MOOJENI BOTHROPS MOOJENI MYOTOXIN II LYS49-PLA2 SURAMIN TOXIN
Ref.: STRUCTURAL AND FUNCTIONAL EVIDENCE FOR MEMBRANE DOC DISRUPTION SITES ON PHOSPHOLIPASE A2-LIKE PROTEINS BY COMPLEXATION WITH THE INHIBITOR SURAMIN. ACTA CRYSTALLOGR. D BIOL. V. 71 2066 2015 CRYSTALLOGR.
Members (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5VFM Kd = 150 uM HC4 C9 H8 O3 c1cc(ccc1C....
2 1QLL - TDA C13 H26 O2 CCCCCCCCCC....
3 6MQD - ROA C18 H16 O8 c1cc(c(cc1....
4 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
5 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
6 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
7 1XXS - STE C18 H36 O2 CCCCCCCCCC....
8 6PWH - VRD C21 H20 N2 O5 CCc1c(c2c(....
9 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
10 6MQF - AIN C9 H8 O4 CC(=O)Oc1c....
11 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
12 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
13 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
14 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
15 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
16 4YV5 Kd = 0.6 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
17 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
18 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
19 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 5VFM Kd = 150 uM HC4 C9 H8 O3 c1cc(ccc1C....
2 1QLL - TDA C13 H26 O2 CCCCCCCCCC....
3 6MQD - ROA C18 H16 O8 c1cc(c(cc1....
4 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
5 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
6 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
7 1XXS - STE C18 H36 O2 CCCCCCCCCC....
8 6PWH - VRD C21 H20 N2 O5 CCc1c(c2c(....
9 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
10 6MQF - AIN C9 H8 O4 CC(=O)Oc1c....
11 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
12 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
13 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
14 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
15 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
16 4YV5 Kd = 0.6 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
17 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
18 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
19 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
20 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
21 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 5VFM Kd = 150 uM HC4 C9 H8 O3 c1cc(ccc1C....
2 1QLL - TDA C13 H26 O2 CCCCCCCCCC....
3 6MQD - ROA C18 H16 O8 c1cc(c(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ROA; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 ROA 1 1
2 GKP 0.590164 0.8125
3 0XR 0.476923 0.705882
4 DHC 0.45 0.733333
5 PWH 0.449275 0.631579
6 QAP 0.44 0.818182
7 DAH 0.40625 0.631579
8 CGG 0.402439 0.777778
Similar Ligands (3D)
Ligand no: 1; Ligand: ROA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 4C0 0.8766
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YV5; Ligand: SVR; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 4yv5.bio1) has 118 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 18.8525
2 6LM1 D10 18.8525
Pocket No.: 2; Query (leader) PDB : 4YV5; Ligand: SVR; Similar sites found with APoc: 2
This union binding pocket(no: 2) in the query (biounit: 4yv5.bio1) has 124 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 18.8525
2 6LM1 D10 18.8525
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