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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BEZ A:524;
B:525;
C:522;
D:523;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.1 mM
122.121 C7 H6 O2 c1ccc...
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: BEZ; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 8G0 0.481481 0.714286
4 1Y6 0.464286 0.666667
5 NIO 0.433333 0.625
6 PHB 0.428571 0.625
7 PHT 0.423077 0.625
8 3HB 0.419355 0.625
9 MBO 0.413793 0.769231
10 4MA 0.413793 0.909091
11 Z82 0.413793 0.666667
12 174 0.413793 0.666667
13 3BZ 0.40625 0.666667
Ligand no: 2; 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: 45
This union binding pocket(no: 1) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4K6B GLU None
2 3UEC ALA ARG TPO LYS None
3 2ZQO NGA 1.53846
4 2OFD NGA 2.11268
5 4Z2S NDG 2.11268
6 4Z2S NAG 2.11268
7 2OFE NAG 2.11268
8 1F5V FMN 2.76498
9 3FXU TSU 3.22581
10 1HFU NAG NDG 3.22581
11 3DRW AMP 3.68664
12 5J6Y GLC 4.25532
13 5J6Y BGC 4.25532
14 4XOQ F42 4.34783
15 1WLJ U5P 5.29101
16 5CX6 CDP 5.52995
17 3ZVS MLI 5.625
18 1OYJ GSH 5.62771
19 3N7S 3N7 6.08696
20 5X30 HCS 6.91244
21 3QDW NDG 6.99301
22 3QDX CBS 6.99301
23 3QDY CBS 6.99301
24 2ISJ FMN 7.8341
25 1GPM AMP 7.8341
26 3LMS GLY 8.29493
27 5J62 FMN 10.1382
28 5MRH Q9Z 10.1382
29 1USR SIA 11.5207
30 2WZV FMN 12.4424
31 1KNM LAT 13.0769
32 3BM1 FMN 14.2077
33 3N2S FMN 14.7465
34 5YAK FMN 14.7465
35 5YAK YOF 14.7465
36 4UDK BMA 14.7465
37 5J6C FMN 20.8955
38 1ZCH FMN 21.659
39 1BKJ FMN 26.7281
40 4EO3 FMN 29.0323
41 5HDJ FMN 36.8664
42 4QLX FMN 38.7097
43 4QLX KTC 38.7097
44 3QDL FMN 40.4762
45 1NOX FMN 44.878
Pocket No.: 2; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found with APoc: 56
This union binding pocket(no: 2) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3UEC ALA ARG TPO LYS None
2 4K6B GLU None
3 2ZQO NGA 1.53846
4 4Z2S NDG 2.11268
5 4Z2S NAG 2.11268
6 2OFD NGA 2.11268
7 2OFE NAG 2.11268
8 3QH2 3NM 2.30415
9 1F5V FMN 2.76498
10 4QEK GLC 2.76498
11 3S5W ONH 2.76498
12 3FXU TSU 3.22581
13 1VRP IOM 3.22581
14 1HFU NAG NDG 3.22581
15 4FMS BDP 3.68664
16 3GUZ PAF 3.97727
17 5TED SKM 4.14747
18 4XOQ F42 4.34783
19 1PNF NDG NAG 4.60829
20 3QX9 ATP 5.07246
21 1WLJ U5P 5.29101
22 1FDJ 2FP 5.52995
23 1OYJ GSH 5.62771
24 1I1E DM2 5.99078
25 3N7S 3N7 6.08696
26 5YRG BGC GLC 6.33803
27 5YRJ BGC GLC 6.33803
28 3R4S SLB 7.37327
29 2ISJ FMN 7.8341
30 1GPM AMP 7.8341
31 4BQO COA 7.8341
32 5F90 LMR 8.33333
33 1RJW ETF 9.21659
34 5J62 FMN 10.1382
35 5MRH Q9Z 10.1382
36 1USR SIA 11.5207
37 2WZV FMN 12.4424
38 2CDC XYS 12.4424
39 1KNM LAT 13.0769
40 5KO8 IYR 13.8249
41 5KO8 FMN 13.8249
42 3BM1 FMN 14.2077
43 3N2S FMN 14.7465
44 5YAK FMN 14.7465
45 5YAK YOF 14.7465
46 4UDK BMA 14.7465
47 2QQC AG2 17.8571
48 5J6C FMN 20.8955
49 1ZCH FMN 21.659
50 1BKJ FMN 26.7281
51 4EO3 FMN 29.0323
52 5HDJ FMN 36.8664
53 4QLX KTC 38.7097
54 4QLX FMN 38.7097
55 3QDL FMN 40.4762
56 1NOX FMN 44.878
Pocket No.: 3; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3DRW AMP 3.68664
2 5J6Y BGC 4.25532
3 5J6Y GLC 4.25532
4 3QDW NDG 6.99301
5 3QDX CBS 6.99301
6 3QDY CBS 6.99301
Pocket No.: 4; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: 9
This union binding pocket(no: 4) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 2OUA AES None
2 1VRP IOM 3.22581
3 4FMS BDP 3.68664
4 3GUZ PAF 3.97727
5 5TED SKM 4.14747
6 1FDJ 2FP 5.52995
7 1CT9 GLN 6.45161
8 4BQO COA 7.8341
9 2QQC AG2 17.8571
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: 4
This union binding pocket(no: 6) in the query (biounit: 1kqb.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5LKC FUC GLA A2G 3.68664
2 3VSV XYP 4.60829
3 2CDC XYS 12.4424
4 1N13 AG2 18.5841
Pocket No.: 7; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 7) in the query (biounit: 1kqb.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5YRM BGC GLC 2.11268
2 3VSV XYP 4.60829
3 3LMS GLY 8.29493
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: 5
This union binding pocket(no: 9) in the query (biounit: 1kqb.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 5LKC FUC GLA A2G 3.68664
2 5CX6 CDP 5.52995
3 4ONT SIA GAL BGC 6.20155
4 1U6R IOM 6.91244
5 2BVE PH5 9.2437
Pocket No.: 10; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found with APoc: 11
This union binding pocket(no: 10) in the query (biounit: 1kqb.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1XF1 CIT 3.22581
2 1PNF NDG NAG 4.60829
3 4ONT SIA GAL BGC 6.20155
4 5YRG BGC GLC 6.33803
5 5YRJ BGC GLC 6.33803
6 4NDN PPK 6.45161
7 1U6R IOM 6.91244
8 3R4S SLB 7.37327
9 1RJW ETF 9.21659
10 2BVE PH5 9.2437
11 5KO8 FMN 13.8249
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: 2
This union binding pocket(no: 15) in the query (biounit: 1kqb.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2OUA AES None
2 1XF1 CIT 3.22581
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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