Receptor
PDB id Resolution Class Description Source Keywords
2GJN 2.3 Å EC: 1.13.11.32 CRYSTAL STRUCTURE OF 2-NITROPROPANE DIOXYGENASE COMPLEXED WI SUBSTRATE PSEUDOMONAS AERUGINOSA PAO1 2-NITROPROPANE DIOXYGENASE FMN 2-NITROPROPANE SUBSTRATE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 2-NITROPROPANE DIOXYGENASE COM WITH FMN AND SUBSTRATE: IDENTIFICATION OF THE CATAL J.BIOL.CHEM. V. 281 18660 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1904;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
NIS A:500;
Valid;
none;
submit data
89.093 C3 H7 N O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2GJN 2.3 Å EC: 1.13.11.32 CRYSTAL STRUCTURE OF 2-NITROPROPANE DIOXYGENASE COMPLEXED WI SUBSTRATE PSEUDOMONAS AERUGINOSA PAO1 2-NITROPROPANE DIOXYGENASE FMN 2-NITROPROPANE SUBSTRATE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF 2-NITROPROPANE DIOXYGENASE COM WITH FMN AND SUBSTRATE: IDENTIFICATION OF THE CATAL J.BIOL.CHEM. V. 281 18660 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5GVH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: NIS; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 NIS 1 1
2 NO3 0.416667 0.6
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2GJN; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 2gjn.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 30.1829
2 4Q4K FMN 46.9512
3 2Z6I FMN 49.3902
Pocket No.: 2; Query (leader) PDB : 2GJN; Ligand: NIS; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 2gjn.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 30.1829
2 4Q4K FMN 46.9512
3 2Z6I FMN 49.3902
Pocket No.: 3; Query (leader) PDB : 2GJN; Ligand: FMN; 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: 2gjn.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2GJN; Ligand: FMN; 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: 2gjn.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2GJN; Ligand: NIS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2gjn.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2GJN; Ligand: NIS; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2gjn.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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