Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN B:302;
A:301;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
KTC B:301;
A:302;
Valid;
Valid;
none;
none;
submit data
298.461 C18 H34 O3 CCCCC...
CL A:303;
B:303;
A:304;
A:305;
A:306;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
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 318 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 280 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 187 families.
1 4QLY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4QLX - KTC C18 H34 O3 CCCCCCCCC(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: KTC; Similar ligands found: 43
No: Ligand ECFP6 Tc MDL keys Tc
1 KTC 1 1
2 MYR 0.793103 0.875
3 PLM 0.793103 0.875
4 F15 0.793103 0.875
5 DAO 0.793103 0.875
6 KNA 0.793103 0.875
7 DCR 0.793103 0.875
8 X90 0.793103 0.875
9 F23 0.793103 0.875
10 11A 0.793103 0.875
11 DKA 0.793103 0.875
12 TDA 0.793103 0.875
13 STE 0.793103 0.875
14 EW8 0.793103 0.875
15 OCA 0.758621 0.875
16 SHV 0.666667 0.833333
17 3LA 0.638889 0.92
18 OLA 0.605263 0.84
19 NER 0.605263 0.84
20 ELA 0.605263 0.84
21 14V 0.589744 0.851852
22 AZ1 0.586207 0.692308
23 6NA 0.580645 0.791667
24 PAM 0.564103 0.84
25 VCA 0.564103 0.84
26 PML 0.5 0.653846
27 MYZ 0.5 0.8
28 ODD 0.488372 0.807692
29 12H 0.485714 0.607143
30 LEA 0.483871 0.708333
31 140 0.47619 0.605263
32 EIC 0.466667 0.807692
33 EOD 0.466667 0.741935
34 14U 0.463415 0.814815
35 M12 0.461538 0.769231
36 OOA 0.447368 0.88
37 0L1 0.433333 0.615385
38 D0G 0.428571 0.84
39 BMJ 0.428571 0.84
40 BNV 0.428571 0.84
41 RCL 0.415094 0.884615
42 2JT 0.4 0.617647
43 G2A 0.4 0.617647
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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