Receptor
PDB id Resolution Class Description Source Keywords
2WH8 1.7 Å EC: 1.14.-.- INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WITH HETERO ARYLAMINES MYCOBACTERIUM TUBERCULOSIS IRON HEME MONOOXYGENASE METAL-BINDING OXIDOREDUCTASE HYPOTHETICAL PROTEIN
Ref.: INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WI HETEROCYCLIC ARYLAMINES. J. BIOL. CHEM. V. 284 25211 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:450;
B:450;
C:450;
D:450;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
II2 A:460;
B:460;
C:460;
D:460;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 1.08 uM
361.417 C20 H15 N3 O2 S c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WH8 1.7 Å EC: 1.14.-.- INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WITH HETERO ARYLAMINES MYCOBACTERIUM TUBERCULOSIS IRON HEME MONOOXYGENASE METAL-BINDING OXIDOREDUCTASE HYPOTHETICAL PROTEIN
Ref.: INTERACTION OF MYCOBACTERIUM TUBERCULOSIS CYP130 WI HETEROCYCLIC ARYLAMINES. J. BIOL. CHEM. V. 284 25211 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 2WH8 Kd = 1.08 uM II2 C20 H15 N3 O2 S c1cc(ccc1N....
2 2WHF Kd = 4.8 uM II4 C14 H13 N3 Cc1cccc(c1....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2WH8 Kd = 1.08 uM II2 C20 H15 N3 O2 S c1cc(ccc1N....
2 2WHF Kd = 4.8 uM II4 C14 H13 N3 Cc1cccc(c1....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 2WH8 Kd = 1.08 uM II2 C20 H15 N3 O2 S c1cc(ccc1N....
2 2WHF Kd = 4.8 uM II4 C14 H13 N3 Cc1cccc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: II2; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 II2 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WH8; Ligand: II2; 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: 2wh8.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WH8; Ligand: II2; 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: 2wh8.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2wh8.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2WH8; Ligand: II2; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2wh8.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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