Receptor
PDB id Resolution Class Description Source Keywords
3LT5 2.3 Å EC: 1.7.-.- X-RAY CRYSTALLOGRAPHIC STRUCTURE OF A PSEUDOMONAS AERUGINOSA AZOREDUCTASE IN COMPLEX WITH BALSALAZIDE PSEUDOMONAS AERUGINOSA AZOREDUCTASE BALSALAZIDE HYDRAZO INFLAMMATORY BOWEL DISEAAERUGINOSA FLAVOPROTEIN FMN OXIDOREDUCTASE
Ref.: A NOVEL MECHANISM FOR AZOREDUCTION J.MOL.BIOL. V. 400 24 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BLQ A:215;
A:216;
Valid;
Valid;
none;
none;
submit data
357.318 C17 H15 N3 O6 c1cc(...
FMN A:213;
B:213;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:214;
B:214;
B:215;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N65 1.82 Å EC: 1.7.-.- CRYSTAL STRUCTURE OF PAAZOR1 BOUND TO ANTHRAQUINONE-2-SULPHO PSEUDOMONAS AERUGINOSA AZOREDUCTASE QUINONE NAD(P)H QUINONE OXIDOREDUCTASE OXIDO
Ref.: IDENTIFICATION OF NAD(P)H QUINONE OXIDOREDUCTASE AC AZOREDUCTASES FROM P. AERUGINOSA: AZOREDUCTASES AND QUINONE OXIDOREDUCTASES BELONG TO THE SAME FMN-DEPE SUPERFAMILY OF ENZYMES. PLOS ONE V. 9 98551 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
2 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
4 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
5 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
2 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
4 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
5 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
4 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
12 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
14 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
15 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BLQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 BLQ 1 1
Ligand no: 2; 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: BLQ; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; 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 : 4N65; 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: 4n65.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4N65; 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: 4n65.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4N65; Ligand: AQN; 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: 4n65.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback