Receptor
PDB id Resolution Class Description Source Keywords
1KQC 1.8 Å EC: 1.6.6.- STRUCTURE OF NITROREDUCTASE FROM E. CLOACAE COMPLEX WITH INH ACETATE ENTEROBACTER CLOACAE NITROREDUCTASE FLAVIN ACETATE OXIDOREDUCTASE
Ref.: STRUCTURES OF NITROREDUCTASE IN THREE STATES: EFFEC INHIBITOR BINDING AND REDUCTION. J.BIOL.CHEM. V. 277 11513 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:522;
B:523;
C:525;
D:524;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
FMN A:518;
B:519;
C:520;
D:521;
Valid;
Valid;
Valid;
Valid;
none;
none;
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
1KQB 1.8 Å EC: 1.6.6.- STRUCTURE OF NITROREDUCTASE FROM E. CLOACAE COMPLEX WITH INH BENZOATE ENTEROBACTER CLOACAE NITROREDUCTASE FLAVIN BENZOATE OXIDOREDUCTASE
Ref.: STRUCTURES OF NITROREDUCTASE IN THREE STATES: EFFEC INHIBITOR BINDING AND REDUCTION. J.BIOL.CHEM. V. 277 11513 2002
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1KQB Ki = 0.1 mM BEZ C7 H6 O2 c1ccc(cc1)....
2 1KQD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1KQC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1NEC - 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: 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 40.4762
Pocket No.: 2; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3QDL FMN 40.4762
Pocket No.: 3; Query (leader) PDB : 1KQB; 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: 3) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1KQB; Ligand: BEZ; 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: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1KQB; 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: 5) in the query (biounit: 1kqb.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1kqb.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1KQB; 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: 7) in the query (biounit: 1kqb.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1kqb.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1KQB; 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: 9) in the query (biounit: 1kqb.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1kqb.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1KQB; 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: 11) in the query (biounit: 1kqb.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1kqb.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 1kqb.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1KQB; 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: 14) in the query (biounit: 1kqb.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 1KQB; 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: 15) in the query (biounit: 1kqb.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 1kqb.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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