Receptor
PDB id Resolution Class Description Source Keywords
2ZJF 2.4 Å EC: 3.3.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS EPOXIDE HYDR COMPLEXED WITH AN INHIBITOR MYCOBACTERIUM TUBERCULOSIS HYDROLASE FOLD INHIBITOR ENZYME MECHANISM STRUCTURAL GENOPSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC HYDROLASE
Ref.: THE MOLECULAR STRUCTURE OF EPOXIDE HYDROLASE B FROM MYCOBACTERIUM TUBERCULOSIS AND ITS COMPLEX WITH A U INHIBITOR. J.MOL.BIOL. V. 381 897 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:357;
A:358;
A:359;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
BSU A:360;
Valid;
none;
ic50 = 19 nM
212.247 C13 H12 N2 O c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZJF 2.4 Å EC: 3.3.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS EPOXIDE HYDR COMPLEXED WITH AN INHIBITOR MYCOBACTERIUM TUBERCULOSIS HYDROLASE FOLD INHIBITOR ENZYME MECHANISM STRUCTURAL GENOPSI PROTEIN STRUCTURE INITIATIVE TB STRUCTURAL GENOMICS CONSORTIUM TBSGC HYDROLASE
Ref.: THE MOLECULAR STRUCTURE OF EPOXIDE HYDROLASE B FROM MYCOBACTERIUM TUBERCULOSIS AND ITS COMPLEX WITH A U INHIBITOR. J.MOL.BIOL. V. 381 897 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZJF ic50 = 19 nM BSU C13 H12 N2 O c1ccc(cc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2ZJF ic50 = 19 nM BSU C13 H12 N2 O c1ccc(cc1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2ZJF ic50 = 19 nM BSU C13 H12 N2 O c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BSU; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 BSU 1 1
2 PHU 0.566667 0.88
3 245 0.560976 0.705882
4 S0A 0.47619 0.709677
5 KLS 0.461538 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZJF; Ligand: BSU; 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: 2zjf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ZJF; Ligand: BSU; 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: 2zjf.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ZJF; Ligand: BSU; 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: 2zjf.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback