Receptor
PDB id Resolution Class Description Source Keywords
2BT3 1.73 Å EC: 1.4.3.6 AGAO IN COMPLEX WITH RUTHENIUM-C4-WIRE AT 1.73 ANGSTROMS ARTHROBACTER GLOBIFORMIS AMINE OXIDASE ARTHROBACTER GLOBIFORMIS COPPER CONTAINING OXIDOREDUCTASE TPQ QUINONE RUTHENIUM DIIMINE WIRES COMPINHIBITION
Ref.: REVERSIBLE INHIBITION OF COPPER AMINE OXIDASE ACTIV CHANNEL-BLOCKING RUTHENIUM(II) AND RHENIUM(I) MOLEC WIRES. PROC.NATL.ACAD.SCI.USA V. 102 13451 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CU A:1629;
Part of Protein;
none;
submit data
63.546 Cu [Cu+2...
GOL A:1635;
A:1636;
A:1637;
A:1638;
A:1639;
A:1640;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
NA A:1630;
Part of Protein;
none;
submit data
22.99 Na [Na+]
R4A A:1631;
Valid;
none;
Ki = 37 nM
805.071 C44 H61 N7 O Ru CN(C)...
SO4 A:1632;
A:1633;
A:1634;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CFD 1.6 Å EC: 1.4.3.6 AGAO IN COMPLEX WITH WC4L3 (RU-WIRE INHIBITOR, 4-CARBON LINK ENANTIOMER, DATA SET 3) ARTHROBACTER GLOBIFORMIS AMINE OXIDASE ARTHROBACTER GLOBIFORMIS COPPER CONTAINING OXIDOREDUCTASE TPQ QUINONE RUTHENIUM DIIMINE WIRES COMPINHIBITION METAL-BINDING
Ref.: ENANTIOMER-SPECIFIC BINDING OF RUTHENIUM(II) MOLECU BY THE AMINE OXIDASE OF ARTHROBACTER GLOBIFORMIS. J.AM.CHEM.SOC. V. 130 8069 2008
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2BT3 Ki = 37 nM R4A C44 H61 N7 O Ru CN(C)c1ccc....
2 2CFK - R5A C45 H61 N7 O Ru CN(C)c1ccc....
3 2CG0 - R9A C49 H69 N7 O Ru CN(C)c1ccc....
4 5ZPS - HY1 C8 H8 O c1ccc(cc1)....
5 2CG1 - 11R C51 H75 N7 O Ru CN(C)c1ccc....
6 5ZPQ - HY1 C8 H8 O c1ccc(cc1)....
7 5ZPR - HY1 C8 H8 O c1ccc(cc1)....
8 5ZPT - HY1 C8 H8 O c1ccc(cc1)....
9 2CFW - R7U C47 H65 N7 O Ru CN(C)c1ccc....
10 2CFG - R4A C44 H61 N7 O Ru CN(C)c1ccc....
11 2CFL - R6A C46 H63 N7 O Ru CN(C)c1ccc....
12 2CFD Ki = 32 nM R4A C44 H61 N7 O Ru CN(C)c1ccc....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2BT3 Ki = 37 nM R4A C44 H61 N7 O Ru CN(C)c1ccc....
2 2CFK - R5A C45 H61 N7 O Ru CN(C)c1ccc....
3 2CG0 - R9A C49 H69 N7 O Ru CN(C)c1ccc....
4 5ZPS - HY1 C8 H8 O c1ccc(cc1)....
5 2CG1 - 11R C51 H75 N7 O Ru CN(C)c1ccc....
6 5ZPQ - HY1 C8 H8 O c1ccc(cc1)....
7 5ZPR - HY1 C8 H8 O c1ccc(cc1)....
8 5ZPT - HY1 C8 H8 O c1ccc(cc1)....
9 2CFW - R7U C47 H65 N7 O Ru CN(C)c1ccc....
10 2CFG - R4A C44 H61 N7 O Ru CN(C)c1ccc....
11 2CFL - R6A C46 H63 N7 O Ru CN(C)c1ccc....
12 2CFD Ki = 32 nM R4A C44 H61 N7 O Ru CN(C)c1ccc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BT3 Ki = 37 nM R4A C44 H61 N7 O Ru CN(C)c1ccc....
2 2CFK - R5A C45 H61 N7 O Ru CN(C)c1ccc....
3 2CG0 - R9A C49 H69 N7 O Ru CN(C)c1ccc....
4 5ZPS - HY1 C8 H8 O c1ccc(cc1)....
5 2CG1 - 11R C51 H75 N7 O Ru CN(C)c1ccc....
6 5ZPQ - HY1 C8 H8 O c1ccc(cc1)....
7 5ZPR - HY1 C8 H8 O c1ccc(cc1)....
8 5ZPT - HY1 C8 H8 O c1ccc(cc1)....
9 2CFW - R7U C47 H65 N7 O Ru CN(C)c1ccc....
10 2CFG - R4A C44 H61 N7 O Ru CN(C)c1ccc....
11 2CFL - R6A C46 H63 N7 O Ru CN(C)c1ccc....
12 2CFD Ki = 32 nM R4A C44 H61 N7 O Ru CN(C)c1ccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: R4A; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 R4A 1 1
2 11R 0.936 1
3 R5A 0.616438 1
4 R5B 0.616438 1
5 R6A 0.612245 1
6 R9A 0.608108 1
7 R7U 0.608108 1
Similar Ligands (3D)
Ligand no: 1; Ligand: R4A; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CFD; Ligand: R4A; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2cfd.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CFD; Ligand: R4A; 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: 2cfd.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
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