Receptor
PDB id Resolution Class Description Source Keywords
1W3R 1.9 Å NON-ENZYME: OTHER NIMA FROM D. RADIODURANS WITH METRONIDAZOLE AND PYRUVATE DEINOCOCCUS RADIODURANS ANTIBIOTIC RESISTANCE DEINOCOCCUS RADIODURANS 5-NITROIMIDARESISTANCE NIM GENE CATALYTIC MECHANISM
Ref.: STRUCTURAL BASIS OF 5-NITROIMIDAZOLE ANTIBIOTIC RES THE CRYSTAL STRUCTURE OF NIMA FROM DEINOCOCCUS RADI J.BIOL.CHEM. V. 279 55840 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2MN A:1198;
Valid;
none;
submit data
171.154 C6 H9 N3 O3 Cc1nc...
ACT A:1196;
Invalid;
none;
submit data
59.044 C2 H3 O2 CC(=O...
PYR A:1197;
Valid;
none;
submit data
88.062 C3 H4 O3 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1W3R 1.9 Å NON-ENZYME: OTHER NIMA FROM D. RADIODURANS WITH METRONIDAZOLE AND PYRUVATE DEINOCOCCUS RADIODURANS ANTIBIOTIC RESISTANCE DEINOCOCCUS RADIODURANS 5-NITROIMIDARESISTANCE NIM GENE CATALYTIC MECHANISM
Ref.: STRUCTURAL BASIS OF 5-NITROIMIDAZOLE ANTIBIOTIC RES THE CRYSTAL STRUCTURE OF NIMA FROM DEINOCOCCUS RADI J.BIOL.CHEM. V. 279 55840 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 1W3R - PYR C3 H4 O3 CC(=O)C(=O....
2 1W3O - PYR C3 H4 O3 CC(=O)C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 1W3R - PYR C3 H4 O3 CC(=O)C(=O....
2 1W3O - PYR C3 H4 O3 CC(=O)C(=O....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 1W3R - PYR C3 H4 O3 CC(=O)C(=O....
2 1W3O - PYR C3 H4 O3 CC(=O)C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2MN; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2MN 1 1
2 1VQ 0.583333 0.6875
3 2VQ 0.583333 0.692308
Ligand no: 2; Ligand: PYR; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PYR 1 1
2 ACY 0.636364 0.636364
3 OXD 0.545455 0.642857
4 F50 0.428571 0.6
5 2KT 0.411765 0.733333
6 AAE 0.411765 0.625
7 KIV 0.411765 0.785714
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1W3R; Ligand: 2MN; 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: 1w3r.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1W3R; Ligand: 2MN; 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: 1w3r.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1W3R; Ligand: PYR; 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: 1w3r.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1W3R; Ligand: PYR; 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: 1w3r.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
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