Receptor
PDB id Resolution Class Description Source Keywords
5GVH 2.29 Å EC: 1.3.1.9 STRUCTURE OF FABK FROM THERMOTOGA MARITIMA THERMOTOGA MARITIMA FABK ENOYL-ACP REDUCTASE II OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF FABK THERMOTOGA MARITIMA. BIOCHEM. BIOPHYS. RES. V. 482 968 2017 COMMUN.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA A:401;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
FMN A:402;
 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
5GVH 2.29 Å EC: 1.3.1.9 STRUCTURE OF FABK FROM THERMOTOGA MARITIMA THERMOTOGA MARITIMA FABK ENOYL-ACP REDUCTASE II OXIDOREDUCTASE
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF FABK THERMOTOGA MARITIMA. BIOCHEM. BIOPHYS. RES. V. 482 968 2017 COMMUN.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5GVH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 5GVH - 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 1 families.
1 5GVH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2GJL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2GJN - NIS C3 H7 N O2 CC(C)[N+](....
4 6E2A - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
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 : 5GVH; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 1) in the query (biounit: 5gvh.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6BKA FMN 41.7197
2 4Q4K FMN 45.6583
3 4Q4K FMN 45.6583
Pocket No.: 2; Query (leader) PDB : 5GVH; 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: 5gvh.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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