Receptor
PDB id Resolution Class Description Source Keywords
6HL4 2.06 Å EC: 1.6.5.11 WILD-TYPE NUOEF FROM AQUIFEX AEOLICUS - REDUCED FORM AQUIFEX AEOLICUS VF5 COMPLEX I NUOEF ELECTRON TRANSFER AQUIFEX AEOLICUS ELECTTRANSPORT
Ref.: A MECHANISM TO PREVENT PRODUCTION OF REACTIVE OXYGE BY ESCHERICHIA COLI RESPIRATORY COMPLEX I. NAT COMMUN V. 10 2551 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FES A:200;
C:200;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
175.82 Fe2 S2 S1[Fe...
CL B:503;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
SF4 D:500;
B:501;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
351.64 Fe4 S4 [S]12...
FMN D:501;
B:502;
 Valid;
Valid;
 none;
none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6Q9C 1.78 Å EC: 1.6.5.11 CRYSTAL STRUCTURE OF AQUIFEX AEOLICUS NADH-QUINONE OXIDOREDU SUBUNITS NUOE AND NUOF BOUND TO NADH UNDER ANAEROBIC CONDIT AQUIFEX AEOLICUS (STRAIN VF5) RESPIRATORY CHAIN COMPLEX I NADH UBIQUINONE OXIDOREDUCTASECLUSTERS OXIDOREDUCTASE
Ref.: A MECHANISM TO PREVENT PRODUCTION OF REACTIVE OXYGE BY ESCHERICHIA COLI RESPIRATORY COMPLEX I. NAT COMMUN V. 10 2551 2019
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6Q9K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 6SAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6HL3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 6HLM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 6HL4 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 6HLA - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 6Q9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 6Q9J - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 6HLJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 6Q9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6HL2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 6HLI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6Q9K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 6SAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6HL3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 6HLM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 6HL4 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 6HLA - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 6Q9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 6Q9J - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 6HLJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 6Q9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6HL2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 6HLI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6Q9K - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 6SAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 6HL3 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 6HLM - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
5 6HL4 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 6HLA - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
7 6Q9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 6Q9J - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 6HLJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 6Q9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 6HL2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 6HLI - 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 : 6Q9C; Ligand: NAI; 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: 6q9c.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6Q9C; 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: 6q9c.bio2) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6Q9C; Ligand: NAI; 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: 6q9c.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6Q9C; 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: 6q9c.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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