Receptor
PDB id Resolution Class Description Source Keywords
2d36 2.3 Å EC: 1.6.8.- THE CRYSTAL STRUCTURE OF FLAVIN REDUCTASE HPAC SULFOLOBUS TOKODAII FLAVIN REDUCTASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE SHORT-CHAIN FLAVIN REDUCT FROM SULFOLOBUS TOKODAII STRAIN 7 IN ITS THREE STAT NAD(P)(+)(-)FREE, NAD(+)(-)BOUND, AND NADP(+)(-)BOU BIOCHEMISTRY V. 45 5103 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:200;
 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
2D37 1.7 Å EC: 1.6.8.- THE CRYSTAL STRUCTURE OF FLAVIN REDUCTASE HPAC COMPLEXED WIT SULFOLOBUS TOKODAII FLAVIN REDUCTASE OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE SHORT-CHAIN FLAVIN REDUCT FROM SULFOLOBUS TOKODAII STRAIN 7 IN ITS THREE STAT NAD(P)(+)(-)FREE, NAD(+)(-)BOUND, AND NADP(+)(-)BOU BIOCHEMISTRY V. 45 5103 2006
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2D38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2D37 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2D36 - 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 2 families.
1 2D38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2D37 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2D36 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2D38 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 2D37 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
3 2D36 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4F07 - FAD C27 H33 N9 O15 P2 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 : 2D37; 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: 1) in the query (biounit: 2d37.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2D37; 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: 2) in the query (biounit: 2d37.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2D37; 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: 2d37.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2D37; 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: 2d37.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
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