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Receptor
PDB id Resolution Class Description Source Keywords
4G09 1.9 Å EC: 1.1.1.23 THE CRYSTAL STRUCTURE OF THE C366S MUTANT OF HDH FROM BRUCEL COMPLEX WITH A SUBSTITUTED BENZYL KETONE BRUCELLA SUIS ROSSMANN FOLD L-HISTIDINOL DEHYDROGENASE OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE RATIONAL DESIGN OF NEW ANTI-BRUCELLA AGENTS: THE CRYSTAL STRUCTURE OF THE MUTANT OF L-HISTIDINOL DEHYDROGENASE FROM BRUCELLA BIOCHIMIE V. 97 114 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:503;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
DMS A:504;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
0VD A:505;
Valid;
none;
submit data
335.4 C20 H21 N3 O2 c1ccc...
ZN A:501;
A:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4G09 1.9 Å EC: 1.1.1.23 THE CRYSTAL STRUCTURE OF THE C366S MUTANT OF HDH FROM BRUCEL COMPLEX WITH A SUBSTITUTED BENZYL KETONE BRUCELLA SUIS ROSSMANN FOLD L-HISTIDINOL DEHYDROGENASE OXIDOREDUCTASE- OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: STRUCTURAL BASIS FOR THE RATIONAL DESIGN OF NEW ANTI-BRUCELLA AGENTS: THE CRYSTAL STRUCTURE OF THE MUTANT OF L-HISTIDINOL DEHYDROGENASE FROM BRUCELLA BIOCHIMIE V. 97 114 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4G09 - 0VD C20 H21 N3 O2 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 5 families.
1 4G09 - 0VD C20 H21 N3 O2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4G09 - 0VD C20 H21 N3 O2 c1ccc(cc1)....
2 5VLC - HSO C6 H12 N3 O c1c([nH+]c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 0VD; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 0VD 1 1
2 MS7 0.506849 0.612245
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4G09; Ligand: 0VD; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 4g09.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5WS9 ATP 1.59817
2 5HSS 64Z 3.77358
3 5HSS 650 3.77358
Pocket No.: 2; Query (leader) PDB : 4G09; Ligand: 0VD; 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: 4g09.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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