Receptor
PDB id Resolution Class Description Source Keywords
2GJL 2 Å EC: 1.13.11.32 CRYSTAL STRUCTURE OF 2-NITROPROPANE DIOXYGENASE PSEUDOMONAS AERUGINOSA PAO1 2-NITROPROPANE DIOXYGENASE 2-NITROPROPANE FMN OXIDOREDUCT
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...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6E2A 2.2 Å EC: 1.13.11.32 CRYSTAL STRUCTURE OF NADH:QUINONE REDUCTASE PA1024 FROM PSEU AERUGINOSA PAO1 IN COMPLEX WITH NAD+ PSEUDOMONAS AERUGINOSA (STRAIN ATCC 1522644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 /ORGANISM_TAXID: 208964 NADH:QUINONE REDUCTASE QUINONE OXIDATIVE STRESS NAD+ COMPFLAVOPROTEIN OXIDOREDUCTASE
Ref.: STERIC HINDRANCE CONTROLS PYRIDINE NUCLEOTIDE SPECI A FLAVIN-DEPENDENT NADH:QUINONE OXIDOREDUCTASE. PROTEIN SCI. V. 28 167 2019
Members (3)
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+](....
3 6E2A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
70% 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 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
3 6E2A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
50% Homology Family (4)
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+](....
4 6E2A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6E2A; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 6e2a.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 29.6407
2 2Z6J FMN 49.6988
3 2Z6J FMN 49.6988
Pocket No.: 2; Query (leader) PDB : 6E2A; 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: 2) in the query (biounit: 6e2a.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6E2A; Ligand: NAD; Similar sites found with APoc: 1
This union binding pocket(no: 3) in the query (biounit: 6e2a.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 29.6407
Pocket No.: 4; Query (leader) PDB : 6E2A; Ligand: NAD; 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: 6e2a.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
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