Receptor
PDB id Resolution Class Description Source Keywords
1KQB 1.8 Å EC: 1.6.6.- STRUCTURE OF NITROREDUCTASE FROM E. CLOACAE COMPLEX WITH INHIBITOR BENZOATE ENTEROBACTER CLOACAE NITROREDUCTASE FLAVIN BENZOATE OXIDOREDUCTASE
Ref.: STRUCTURES OF NITROREDUCTASE IN THREE STATES: EFFECTS OF 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 INHIBITOR BENZOATE ENTEROBACTER CLOACAE NITROREDUCTASE FLAVIN BENZOATE OXIDOREDUCTASE
Ref.: STRUCTURES OF NITROREDUCTASE IN THREE STATES: EFFECTS OF 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 1 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 1 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: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 BEZ 1 1
2 8OZ 0.517241 0.625
3 1Y6 0.464286 0.666667
4 NIO 0.433333 0.625
5 PHB 0.428571 0.625
6 PHT 0.423077 0.625
7 3HB 0.419355 0.625
8 Z82 0.413793 0.666667
9 MBO 0.413793 0.769231
10 174 0.413793 0.666667
11 4MA 0.413793 0.909091
12 3BZ 0.40625 0.666667
Ligand no: 2; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 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: 33
This union binding pocket(no: 1) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4K6B GLU 0.02273 0.40761 None
2 3UEC ALA ARG TPO LYS 0.02802 0.40547 None
3 2OFD NGA 0.01628 0.42112 2.11268
4 4Z2S NAG 0.01675 0.42007 2.11268
5 4Z2S NDG 0.01675 0.42007 2.11268
6 2OFE NAG 0.02236 0.41255 2.11268
7 1F5V FMN 0.0000009686 0.57414 2.76498
8 1HFU NAG NDG 0.004629 0.43493 3.22581
9 5J6Y BGC 0.03764 0.40533 4.25532
10 5J6Y GLC 0.03764 0.40533 4.25532
11 4XOQ F42 0.0007786 0.40022 4.34783
12 5CX6 CDP 0.01457 0.42119 5.52995
13 3ZVS MLI 0.033 0.42077 5.625
14 3N7S 3N7 0.0282 0.40259 6.08696
15 3QDW NDG 0.02347 0.40706 6.99301
16 3QDY CBS 0.02797 0.40269 6.99301
17 2ISJ FMN 0.00009251 0.4663 7.8341
18 1GPM AMP 0.02367 0.41081 7.8341
19 3LMS GLY 0.01615 0.42059 8.29493
20 5J62 FMN 0.000006367 0.54474 10.1382
21 5MRH Q9Z 0.02448 0.4018 10.1382
22 2WZV FMN 0.00000005643 0.49813 12.4424
23 3N2S FMN 0.0000001359 0.60388 14.7465
24 4TTB FMN 0.000004204 0.55278 14.7465
25 5J6C FMN 0.000000597 0.59061 20.8955
26 1ZCH FMN 0.003646 0.41099 21.659
27 1BKJ FMN 0.0000004393 0.54213 26.7281
28 4EO3 FMN 0.00000001203 0.62446 29.0323
29 5HDJ FMN 0.00000009705 0.61013 36.8664
30 4QLX FMN 0.00000005324 0.58396 38.7097
31 4QLX KTC 0.0000001443 0.50169 38.7097
32 3QDL FMN 0.00000000000429 0.77477 40.4762
33 1NOX FMN 0.00003671 0.49984 44.878
Pocket No.: 2; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found: 34
This union binding pocket(no: 2) in the query (biounit: 1kqb.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UEC ALA ARG TPO LYS 0.003339 0.45335 None
2 4K6B GLU 0.02586 0.4047 None
3 4Z2S NDG 0.01698 0.4196 2.11268
4 4Z2S NAG 0.01698 0.4196 2.11268
5 2OFD NGA 0.01973 0.41589 2.11268
6 2OFE NAG 0.02163 0.41329 2.11268
7 1F5V FMN 0.0000004409 0.58907 2.76498
8 4QEK GLC 0.03944 0.41282 2.76498
9 3S5W ONH 0.01719 0.41039 2.76498
10 1HFU NAG NDG 0.006461 0.40282 3.22581
11 4FMS BDP 0.03002 0.40131 3.68664
12 4XOQ F42 0.0006862 0.4007 4.34783
13 3QX9 ATP 0.03343 0.40107 5.07246
14 1I1E DM2 0.01606 0.41546 5.99078
15 3N7S 3N7 0.0186 0.40717 6.08696
16 3R4S SLB 0.02128 0.40009 7.37327
17 2ISJ FMN 0.0001022 0.46431 7.8341
18 1GPM AMP 0.01428 0.41839 7.8341
19 4BQO COA 0.01274 0.40065 7.8341
20 5F90 LMR 0.02417 0.40151 8.33333
21 5J62 FMN 0.000002834 0.56043 10.1382
22 5MRH Q9Z 0.01192 0.41762 10.1382
23 2WZV FMN 0.00000008636 0.4925 12.4424
24 3N2S FMN 0.00000006735 0.61692 14.7465
25 4TTB FMN 0.000004716 0.55055 14.7465
26 5J6C FMN 0.0000006644 0.58854 20.8955
27 1ZCH FMN 0.001351 0.42908 21.659
28 1BKJ FMN 0.0000003303 0.54813 26.7281
29 4EO3 FMN 0.0000000132 0.62288 29.0323
30 5HDJ FMN 0.00000005534 0.62057 36.8664
31 4QLX FMN 0.0000004619 0.54701 38.7097
32 4QLX KTC 0.00000003546 0.51949 38.7097
33 3QDL FMN 0.000000000006118 0.76844 40.4762
34 1NOX FMN 0.00004795 0.49488 44.878
Pocket No.: 3; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found: 10
This union binding pocket(no: 9) in the query (biounit: 1kqb.bio3) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VRP IOM 0.02632 0.41656 3.22581
2 4D2S DYK 0.01974 0.40032 3.22581
3 5LKC FUC GLA A2G 0.03097 0.4036 3.68664
4 5J6Y BGC 0.04163 0.4034 4.25532
5 5J6Y GLC 0.04163 0.4034 4.25532
6 1WLJ U5P 0.02598 0.41386 5.29101
7 5CX6 CDP 0.01309 0.42536 5.52995
8 4ONT SIA GAL BGC 0.02904 0.40334 6.20155
9 1U6R IOM 0.0345 0.40757 6.91244
10 2BVE PH5 0.02416 0.42014 9.2437
Pocket No.: 10; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found: 12
This union binding pocket(no: 10) in the query (biounit: 1kqb.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VRP IOM 0.02524 0.41839 3.22581
2 1XF1 CIT 0.01957 0.41194 3.22581
3 4D2S DYK 0.02116 0.40032 3.22581
4 4FMS BDP 0.02678 0.40834 3.68664
5 5LKC FUC GLA A2G 0.03273 0.4036 3.68664
6 1PNF NDG NAG 0.0203 0.41195 4.60829
7 1WLJ U5P 0.02752 0.41386 5.29101
8 4ONT SIA GAL BGC 0.03081 0.40334 6.20155
9 1U6R IOM 0.03451 0.40858 6.91244
10 3R4S SLB 0.02226 0.40084 7.37327
11 4BQO COA 0.01401 0.40182 7.8341
12 2BVE PH5 0.02557 0.42014 9.2437
Pocket No.: 11; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 1KQB; Ligand: FMN; Similar sites found: 4
This union binding pocket(no: 15) in the query (biounit: 1kqb.bio2) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OUA AES 0.02772 0.41403 None
2 1XF1 CIT 0.01882 0.41152 3.22581
3 3QDW NDG 0.03108 0.401 6.99301
4 3LMS GLY 0.0164 0.40957 8.29493
Pocket No.: 16; Query (leader) PDB : 1KQB; Ligand: BEZ; Similar sites found: 1
This union binding pocket(no: 16) in the query (biounit: 1kqb.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2OUA AES 0.02931 0.41403 None
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