Receptor
PDB id Resolution Class Description Source Keywords
3ZHO 1.2 Å EC: 1.6.5.2 X-RAY STRUCTURE OF E.COLI WRBA IN COMPLEX WITH FMN AT 1.2 A RESOLUTION ESCHERICHIA COLI OXIDOREDUCTASE TRP REPRESSOR ELECTRON TRANSPORT
Ref.: 1.2 A RESOLUTION CRYSTAL STRUCTURE OF ESCHERICHIA C HOLOPROTEIN ACTA CRYSTALLOGR.,SECT.D V. 69 1757 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1198;
B:1198;
 Valid;
Valid;
 none;
none;
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456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YQE 1.33 Å EC: 1.6.5.2 CRYSTAL STRUCTURE OF E. COLI WRBA IN COMPLEX WITH BENZOQUINO ESCHERICHIA COLI K-12 FLAVIN MONONUCLEOTIDE NAD(P)H DEHYDROGENASE (QUINONE) OXIDREDUCTION PROTEIN BINDING REPRESSOR PROTEINS OXIDOREDUCT
Ref.: QUANTUM CALCULATIONS INDICATE EFFECTIVE ELECTRON TR BETWEEN FMN AND BENZOQUINONE IN A NEW CRYSTAL STRUC ESCHERICHIA COLI WRBA. J.PHYS.CHEM.B V. 120 4867 2016
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZHO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3B6I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3B6K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5F12 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3B6M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2R97 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 3B6J - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4YQE - PLQ C6 H4 O2 C1=CC(=O)C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3ZHO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3B6I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3B6K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5F12 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3B6M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2R97 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 3B6J - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4YQE - PLQ C6 H4 O2 C1=CC(=O)C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3ZHO - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3B6I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3B6K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5F12 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3B6M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2R97 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 3B6J - AMP C10 H14 N5 O7 P c1nc(c2c(n....
8 4YQE - PLQ C6 H4 O2 C1=CC(=O)C....
9 5F4B - 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 : 4YQE; Ligand: PLQ; 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: 4yqe.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4YQE; Ligand: PLQ; 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: 4yqe.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4YQE; 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: 4yqe.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4YQE; 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: 4yqe.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4YQE; Ligand: PLQ; 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: 4yqe.bio1) has 91 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4YQE; Ligand: PLQ; 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: 4yqe.bio1) has 91 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4YQE; 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: 7) in the query (biounit: 4yqe.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4YQE; 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: 8) in the query (biounit: 4yqe.bio1) has 90 residues
No: Leader PDB Ligand Sequence Similarity
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