Receptor
PDB id Resolution Class Description Source Keywords
4PA0 2.25 Å NON-ENZYME: MOBILE OMECAMTIV MERCARBIL BINDING SITE ON THE HUMAN BETA-CARDIAC M MOTOR DOMAIN HOMO SAPIENS, AEQUOREA VICTORIA CARDIAC MYOSIN MOTOR OMECAMTIV MERCARBIL MOTOR-FLUORESCEPROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR DRUG-INDUCED ALLOSTERIC CHANGE HUMAN BETA-CARDIAC MYOSIN MOTOR ACTIVITY. NAT COMMUN V. 6 7974 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:1102;
B:1104;
B:1103;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
2OW A:1101;
B:1101;
Valid;
Valid;
none;
none;
Ki = 100 nM
401.435 C20 H24 F N5 O3 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PA0 2.25 Å NON-ENZYME: MOBILE OMECAMTIV MERCARBIL BINDING SITE ON THE HUMAN BETA-CARDIAC M MOTOR DOMAIN HOMO SAPIENS, AEQUOREA VICTORIA CARDIAC MYOSIN MOTOR OMECAMTIV MERCARBIL MOTOR-FLUORESCEPROTEIN COMPLEX
Ref.: STRUCTURAL BASIS FOR DRUG-INDUCED ALLOSTERIC CHANGE HUMAN BETA-CARDIAC MYOSIN MOTOR ACTIVITY. NAT COMMUN V. 6 7974 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 61 families.
1 4PA0 Ki = 100 nM 2OW C20 H24 F N5 O3 Cc1ccc(cn1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 55 families.
1 4PA0 Ki = 100 nM 2OW C20 H24 F N5 O3 Cc1ccc(cn1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 4PA0 Ki = 100 nM 2OW C20 H24 F N5 O3 Cc1ccc(cn1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2OW; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 2OW 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PA0; Ligand: 2OW; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 4pa0.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2ZWS PLM 0.001023 0.48418 0.773994
2 2BZ1 TAU 0.03635 0.4025 2.55102
3 4B16 NAG 0.003176 0.44804 2.63158
4 1RYI GOA 0.01114 0.43471 2.87958
5 2XI7 XI7 0.01309 0.42602 3.26087
6 4RJK PYR 0.01101 0.42999 3.3275
7 1NU4 MLA 0.01437 0.41525 4.12371
8 1SS4 CIT 0.0003556 0.51523 4.57516
9 1SS4 GSH 0.003453 0.46004 4.57516
10 3IHB TRS 0.00003139 0.56381 4.60526
11 4JCA CIT 0.01879 0.4094 4.79042
12 1YOA FMN 0.03469 0.40358 5.66038
13 3U7Y FLC 0.007741 0.44699 5.67686
14 2X2T GAL NGA 0.01624 0.4051 6.53595
15 1HFA PIO 0.004186 0.45675 8.3045
16 3S9K CIT 0.02797 0.40671 11.0169
17 1JAC AMG 0.002756 0.45111 13.5338
18 3R51 MMA 0.01352 0.40892 13.75
19 2WGC SIA GAL BGC 0.005097 0.44758 14.0351
Pocket No.: 2; Query (leader) PDB : 4PA0; Ligand: 2OW; Similar sites found: 4
This union binding pocket(no: 2) in the query (biounit: 4pa0.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.01307 0.42096 4.9505
2 1JGS SAL 0.02155 0.40882 5.7971
3 1XZ3 ICF 0.002557 0.46026 8.04598
4 1JN2 SFP 0.008185 0.425 10.9705
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