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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: 8
This union binding pocket(no: 1) in the query (biounit: 1w3r.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3B9Z CO2 3.24074
2 5LX9 OLB 6.48148
3 5ZCO CHD 11.8644
4 5Z84 CHD 11.8644
5 5W97 CHD 11.8644
6 5C1M OLC 13.6
7 2Y69 CHD 20.7101
8 4OGQ 2WD 38.2353
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: 40
This union binding pocket(no: 3) in the query (biounit: 1w3r.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3BEJ MUF 2.31481
2 3OKI OKI 2.31481
3 4OIV XX9 2.31481
4 5Z1N PEF 2.38095
5 2DM6 IMN 2.77778
6 2DM6 NAP 2.77778
7 5FQK 6NT 2.77778
8 6C7D EOJ 3.24074
9 5OJY 9XB 3.24074
10 3B9Z CO2 3.24074
11 2UXI G50 3.33333
12 6AP8 BNY 3.7037
13 2OZ5 7XY 3.7037
14 4BNU 9KQ 4.16667
15 2X5W K2B 4.16667
16 1XMY ROL 4.16667
17 1XM4 PIL 4.16667
18 1XMU ROF 4.16667
19 4WAS NAP 4.62963
20 4WAS COO 4.62963
21 3G4G D71 4.62963
22 3G58 988 4.62963
23 6F70 GSH 4.62963
24 4QBK 3NZ 4.63918
25 1IYK MYA 4.84694
26 6AP6 TLF 5.09259
27 4N4J HG1 5.09259
28 4WPF 3SN 5.30303
29 1OW4 2AN 6.20155
30 2RH1 CLR 8.33333
31 5U83 ZN8 8.7963
32 5ZCO TGL 11.8644
33 2DYR TGL 11.8644
34 5Z84 TGL 11.8644
35 2DYS TGL 11.8644
36 5Z84 CHD 11.8644
37 5LOF 70R 12.963
38 5C1M OLC 13.6
39 2Y69 CHD 20.7101
40 4OGQ 2WD 38.2353
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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