Receptor
PDB id Resolution Class Description Source Keywords
4QLY 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CLA-ER, A NOVEL ENONE REDUCTASE CATALYZ STEP OF A GUT-BACTERIAL FATTY ACID SATURATION METABOLISM, B IOHYDROGENATION LACTOBACILLUS PLANTARUM NADH OXIDASE/FLAVIN REDUCTASE FAMILY ENONE REDUCTASE FMN OXIDOREDUCTASE
Ref.: STRUCTURE AND REACTION MECHANISM OF A NOVEL ENONE R FEBS J. 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN D:301;
A:301;
B:301;
C:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
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
4QLX 1.95 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF CLA-ER WITH PRODUCT BINDING LACTOBACILLUS PLANTARUM NADH OXIDASE/FLAVIN REDUCTASE FAMILY ENONE REDUCTASE KETOCOXIDOREDUCTASE
Ref.: STRUCTURE AND REACTION MECHANISM OF A NOVEL ENONE R FEBS J. 2015
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 4QLY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4QLX - KTC C18 H34 O3 CCCCCCCCC(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 4QLY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4QLX - KTC C18 H34 O3 CCCCCCCCC(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 4QLY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4QLX - KTC C18 H34 O3 CCCCCCCCC(....
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 : 4QLX; 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: 1) in the query (biounit: 4qlx.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4QLX; 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: 4qlx.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4QLX; Ligand: KTC; 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: 4qlx.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4QLX; Ligand: KTC; 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: 4qlx.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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