Receptor
PDB id Resolution Class Description Source Keywords
1YKI 1.7 Å EC: 1.5.1.34 THE STRUCTURE OF E. COLI NITROREDUCTASE BOUND WITH THE ANTIBIOTIC NITROFURAZONE ESCHERICHIA COLI OXIDOREDUCTASE OXYGEN-INSENSITIVE NAD(P)H NITROREDUCTASE
Ref.: STRUCTURAL AND MECHANISTIC STUDIES OF ESCHERICHIA COLI NITROREDUCTASE WITH THE ANTIBIOTIC NITROFURAZONE. REVERSED BINDING ORIENTATIONS IN DIFFERENT REDOX STATES OF THE ENZYME. J.BIOL.CHEM. V. 280 13256 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT C:4220;
Invalid;
none;
submit data
192.124 C6 H8 O7 C(C(=...
DMS B:1225;
C:1223;
C:1224;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
FMN A:1218;
B:2218;
C:3218;
D:4218;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
NFZ A:1219;
B:2219;
C:3219;
D:4219;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
198.136 C6 H6 N4 O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1YKI 1.7 Å EC: 1.5.1.34 THE STRUCTURE OF E. COLI NITROREDUCTASE BOUND WITH THE ANTIBIOTIC NITROFURAZONE ESCHERICHIA COLI OXIDOREDUCTASE OXYGEN-INSENSITIVE NAD(P)H NITROREDUCTASE
Ref.: STRUCTURAL AND MECHANISTIC STUDIES OF ESCHERICHIA COLI NITROREDUCTASE WITH THE ANTIBIOTIC NITROFURAZONE. REVERSED BINDING ORIENTATIONS IN DIFFERENT REDOX STATES OF THE ENZYME. J.BIOL.CHEM. V. 280 13256 2005
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1OO6 - SN2 C11 H12 Cl2 N4 O5 c1c(c(cc(c....
2 1OO5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1YLU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1ICU - NIO C6 H5 N O2 c1cc(cnc1)....
5 1DS7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1ICR - NIO C6 H5 N O2 c1cc(cnc1)....
7 1IDT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1YKI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1OON - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1YLR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1OOQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1OO6 - SN2 C11 H12 Cl2 N4 O5 c1c(c(cc(c....
2 1OO5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1YLU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1ICU - NIO C6 H5 N O2 c1cc(cnc1)....
5 1DS7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1ICR - NIO C6 H5 N O2 c1cc(cnc1)....
7 1IDT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1YKI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1OON - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1YLR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1OOQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1KQB Ki = 0.1 mM BEZ C7 H6 O2 c1ccc(cc1)....
13 1KQD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1KQC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1NEC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1V5Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1V5Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1VFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1OO6 - SN2 C11 H12 Cl2 N4 O5 c1c(c(cc(c....
5 1OO5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1YLU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1ICU - NIO C6 H5 N O2 c1cc(cnc1)....
8 1DS7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1ICR - NIO C6 H5 N O2 c1cc(cnc1)....
10 1IDT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1YKI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1OON - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1YLR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1OOQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1KQB Ki = 0.1 mM BEZ C7 H6 O2 c1ccc(cc1)....
16 1KQD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1KQC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1NEC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 17
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 5DD 0.475248 0.972603
9 LFN 0.475 0.643836
10 C3F 0.473684 0.74359
11 CF4 0.463918 0.734177
12 FAY 0.446043 0.864198
13 FNR 0.444444 0.909091
14 RFL 0.442857 0.845238
15 4LS 0.411215 0.875
16 1VY 0.406593 0.769231
17 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: NFZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NFZ 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1YKI; 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: 1yki.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1YKI; Ligand: NFZ; 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: 1yki.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1YKI; Ligand: NFZ; 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: 1yki.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1YKI; 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: 1yki.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1YKI; Ligand: NFZ; Similar sites found with APoc: 6
This union binding pocket(no: 5) in the query (biounit: 1yki.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 39.0476
2 3QDL FMN 39.0476
3 3QDL FMN 39.0476
4 3QDL FMN 39.0476
5 3QDL FMN 39.0476
6 3QDL FMN 39.0476
Pocket No.: 6; Query (leader) PDB : 1YKI; Ligand: FMN; Similar sites found with APoc: 8
This union binding pocket(no: 6) in the query (biounit: 1yki.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 39.0476
2 3QDL FMN 39.0476
3 3QDL FMN 39.0476
4 3QDL FMN 39.0476
5 3QDL FMN 39.0476
6 3QDL FMN 39.0476
7 3QDL FMN 39.0476
8 3QDL FMN 39.0476
Pocket No.: 7; Query (leader) PDB : 1YKI; Ligand: NFZ; Similar sites found with APoc: 6
This union binding pocket(no: 7) in the query (biounit: 1yki.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 39.0476
2 3QDL FMN 39.0476
3 3QDL FMN 39.0476
4 3QDL FMN 39.0476
5 3QDL FMN 39.0476
6 3QDL FMN 39.0476
Pocket No.: 8; Query (leader) PDB : 1YKI; Ligand: FMN; Similar sites found with APoc: 8
This union binding pocket(no: 8) in the query (biounit: 1yki.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 39.0476
2 3QDL FMN 39.0476
3 3QDL FMN 39.0476
4 3QDL FMN 39.0476
5 3QDL FMN 39.0476
6 3QDL FMN 39.0476
7 3QDL FMN 39.0476
8 3QDL FMN 39.0476
APoc FAQ
Feedback