Receptor
PDB id Resolution Class Description Source Keywords
1vfr 1.8 Å EC: 1.6.99.- THE MAJOR NAD(P)H:FMN OXIDOREDUCTASE FROM VIBRIO FISCHERI ALIIVIBRIO FISCHERI NAD(P)H FMN OXIDOREDUCTASE VIBRIO FISCHERI BIOLUMINESCEN
Ref.: 1.8 A CRYSTAL STRUCTURE OF THE MAJOR NAD(P)H:FMN OXIDOREDUCTASE OF A BIOLUMINESCENT BACTERIUM, VIBRI FISCHERI: OVERALL STRUCTURE, COFACTOR AND SUBSTRATE BINDING, AND COMPARISON WITH RELATED FLAVOPROTEINS. J.MOL.BIOL. V. 280 259 19
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:454;
B:454;
 Valid;
Valid;
 none;
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
1V5Y 1.9 Å EC: 1.6.99.- BINDING OF COUMARINS TO NAD(P)H:FMN OXIDOREDUCTASE ALIIVIBRIO FISCHERI COUMARIN FMN OXIDOREDUCTASE INHIBITOR
Ref.: BINDING OF COUMARINS TO NAD(P)H:FMN OXIDOREDUCTASE TO BE PUBLISHED
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1V5Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1V5Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1VFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1V5Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1V5Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1VFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1V5Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1V5Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1VFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1OO6 - SN2 C11 H12 Cl2 N4 O5 c1c(c(cc(c....
5 1OO5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1YLU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1ICU - NIO C6 H5 N O2 c1cc(cnc1)....
8 1DS7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1ICR - NIO C6 H5 N O2 c1cc(cnc1)....
10 1IDT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1YKI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1OON - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1YLR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1OOQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1KQB Ki = 0.1 mM BEZ C7 H6 O2 c1ccc(cc1)....
16 1KQD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1KQC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1NEC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
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 : 1V5Y; Ligand: FMN; Similar sites found with APoc: 11
This union binding pocket(no: 1) in the query (biounit: 1v5y.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 44.2857
2 3QDL FMN 44.2857
3 3QDL FMN 44.2857
4 3QDL FMN 44.2857
5 3QDL FMN 44.2857
6 3QDL FMN 44.2857
7 1ICV FMN 48.3871
8 1ICV FMN 48.3871
9 1ICV FMN 48.3871
10 1ICV FMN 48.3871
11 1ICV NIO 48.3871
Pocket No.: 2; Query (leader) PDB : 1V5Y; Ligand: FMN; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 1v5y.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 44.2857
2 3QDL FMN 44.2857
3 3QDL FMN 44.2857
4 3QDL FMN 44.2857
5 3QDL FMN 44.2857
6 3QDL FMN 44.2857
7 1ICV FMN 48.3871
8 1ICV FMN 48.3871
9 1ICV NIO 48.3871
10 1ICV NIO 48.3871
11 1ICV FMN 48.3871
12 1ICV FMN 48.3871
Pocket No.: 3; Query (leader) PDB : 1V5Y; Ligand: 4HC; Similar sites found with APoc: 12
This union binding pocket(no: 3) in the query (biounit: 1v5y.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 44.2857
2 3QDL FMN 44.2857
3 3QDL FMN 44.2857
4 3QDL FMN 44.2857
5 3QDL FMN 44.2857
6 3QDL FMN 44.2857
7 1ICV FMN 48.3871
8 1ICV FMN 48.3871
9 1ICV NIO 48.3871
10 1ICV FMN 48.3871
11 1ICV FMN 48.3871
12 1ICV NIO 48.3871
Pocket No.: 4; Query (leader) PDB : 1V5Y; Ligand: 4HC; Similar sites found with APoc: 11
This union binding pocket(no: 4) in the query (biounit: 1v5y.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 44.2857
2 3QDL FMN 44.2857
3 3QDL FMN 44.2857
4 3QDL FMN 44.2857
5 3QDL FMN 44.2857
6 3QDL FMN 44.2857
7 1ICV FMN 48.3871
8 1ICV FMN 48.3871
9 1ICV FMN 48.3871
10 1ICV FMN 48.3871
11 1ICV NIO 48.3871
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