Receptor
PDB id Resolution Class Description Source Keywords
2BMQ 1.55 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF NITROBENZENE DIOXYGENASE IN COMPLEX WITH NITROBENZENE COMAMONAS SP. NITROBENZENE DIOXYGENASE CRYSTAL STRUCTURE NITROARENE RIESKE NON-HEME DIOXYGENASE SUBSTRATE SPECIFICITY IRON- SULFUR METAL-BINDING NAD OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHT INTO THE DIOXYGENATION OF NITROARENE COMPOUNDS: THE CRYSTAL STRUCTURE OF NITROBENZENE DIOXYGENASE J.MOL.BIOL. V. 348 1139 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1443;
A:1444;
B:1197;
B:1198;
B:1199;
B:1200;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
EOH A:1445;
A:1446;
A:1447;
A:1448;
B:1201;
B:1202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
46.068 C2 H6 O CCO
FE A:1441;
Part of Protein;
none;
submit data
55.845 Fe [Fe+3...
FES A:1440;
Part of Protein;
none;
submit data
175.82 Fe2 S2 S1[Fe...
NBZ A:1442;
Valid;
none;
submit data
123.109 C6 H5 N O2 c1ccc...
NI B:1195;
B:1196;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.693 Ni [Ni+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BMR 1.5 Å EC: 1.-.-.- THE CRYSTAL STRUCTURE OF NITROBENZENE DIOXYGENASE IN COMPLEX WITH 3-NITROTOLUENE COMAMONAS SP. NITROBENZENE DIOXYGENASE CRYSTAL STRUCTURE NITROARENE RIESKE NON-HEME DIOXYGENASE SUBSTRATE SPECIFICITY IRON- SULFUR METAL-BINDING NAD OXIDOREDUCTASE
Ref.: STRUCTURAL INSIGHT INTO THE DIOXYGENATION OF NITROARENE COMPOUNDS: THE CRYSTAL STRUCTURE OF NITROBENZENE DIOXYGENASE J.MOL.BIOL. V. 348 1139 2005
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 2BMR - 3NT C7 H7 N O2 Cc1cccc(c1....
2 2BMQ - NBZ C6 H5 N O2 c1ccc(cc1)....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 247 families.
1 2BMR - 3NT C7 H7 N O2 Cc1cccc(c1....
2 2BMQ - NBZ C6 H5 N O2 c1ccc(cc1)....
3 1O7G - NPY C10 H8 c1ccc2cccc....
4 2HMM - AN3 C14 H10 c1ccc2cc3c....
5 1UUV - IND C8 H7 N c1ccc2c(c1....
6 2HMO - 3NT C7 H7 N O2 Cc1cccc(c1....
7 2HML - PEY C14 H10 c1ccc2c(c1....
8 1EG9 - IND C8 H7 N c1ccc2c(c1....
9 1O7N - IND C8 H7 N c1ccc2c(c1....
10 2HMK - PEY C14 H10 c1ccc2c(c1....
11 2HMN - AN3 C14 H10 c1ccc2cc3c....
12 1O7P - NDH C10 H10 O2 c1ccc2c(c1....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 2BMR - 3NT C7 H7 N O2 Cc1cccc(c1....
2 2BMQ - NBZ C6 H5 N O2 c1ccc(cc1)....
3 1O7G - NPY C10 H8 c1ccc2cccc....
4 2HMM - AN3 C14 H10 c1ccc2cc3c....
5 1UUV - IND C8 H7 N c1ccc2c(c1....
6 2HMO - 3NT C7 H7 N O2 Cc1cccc(c1....
7 2HML - PEY C14 H10 c1ccc2c(c1....
8 1EG9 - IND C8 H7 N c1ccc2c(c1....
9 1O7N - IND C8 H7 N c1ccc2c(c1....
10 2HMK - PEY C14 H10 c1ccc2c(c1....
11 2HMN - AN3 C14 H10 c1ccc2cc3c....
12 1O7P - NDH C10 H10 O2 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NBZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 NBZ 1 1
2 NPO 0.413793 0.806452
3 3NT 0.40625 0.961538
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BMR; Ligand: 3NT; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2bmr.bio1) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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