Receptor
PDB id Resolution Class Description Source Keywords
2WZV 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FMN-DEPENDENT NITROREDUCTASE NFNB FROM MYCOBACTERIUM SMEGMATIS MYCOBACTERIUM SMEGMATIS NITROREDUCTASE OXIDOREDUCTASE
Ref.: BIOLOGICAL AND STRUCTURAL CHARACTERIZATION OF THE MYCOBACTERIUM SMEGMATIS NITROREDUCTASE NFNB, AND IT IN BENZOTHIAZINONE RESISTANCE MOL.MICROBIOL. V. 77 1172 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:801;
B:801;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:1236;
A:1237;
B:1237;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
PO4 A:1235;
B:1235;
B:1236;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WZV 1.75 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE FMN-DEPENDENT NITROREDUCTASE NFNB FROM MYCOBACTERIUM SMEGMATIS MYCOBACTERIUM SMEGMATIS NITROREDUCTASE OXIDOREDUCTASE
Ref.: BIOLOGICAL AND STRUCTURAL CHARACTERIZATION OF THE MYCOBACTERIUM SMEGMATIS NITROREDUCTASE NFNB, AND IT IN BENZOTHIAZINONE RESISTANCE MOL.MICROBIOL. V. 77 1172 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2WZV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2WZW - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2WZV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2WZW - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2WZV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2WZW - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 2WZV; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2wzv.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WZV; Ligand: FMN; Similar sites found: 36
This union binding pocket(no: 2) in the query (biounit: 2wzv.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.003555 0.4663 None
2 1UO5 PIH 0.04704 0.42358 None
3 4OAS 2SW 0.01441 0.41721 None
4 4TV1 36M 0.03812 0.41039 None
5 1M2Z BOG 0.02256 0.44089 2.12766
6 3R4S SIA 0.03339 0.40704 2.55319
7 4ZGM 32M 0.008743 0.4518 3.27869
8 3TDC 0EU 0.002289 0.51204 3.40426
9 1O9U ADZ 0.02993 0.40676 3.40426
10 1TV5 N8E 0.004328 0.47763 3.82979
11 4YSX E23 0.0494 0.40419 5.12821
12 4I67 G G G RPC 0.02806 0.40982 5.74713
13 3N2S FMN 0.0000006776 0.59965 5.95745
14 4OAR 2S0 0.009439 0.4126 5.95745
15 2ZQO NGA 0.02889 0.41847 6.15385
16 5OCA 9QZ 0.01039 0.45919 6.38298
17 2V57 PRL 0.04753 0.40357 6.84211
18 1NF8 BOG 0.005157 0.47228 9.17874
19 4LWU 20U 0.02058 0.40956 9.41177
20 1F5V FMN 0.000003744 0.57239 10.2128
21 4I6H 1C8 0.01901 0.40471 12.3404
22 5J6C FMN 0.000001003 0.60579 12.4378
23 1KQB BEZ 0.00000005643 0.49813 12.4424
24 1KQB FMN 0.00000008636 0.4925 12.4424
25 4TTB FMN 0.000002454 0.58754 12.766
26 1ICV FMN 0.00000008224 0.63359 13.3641
27 1YKI FMN 0.0000006444 0.50926 13.3641
28 1YKI NFZ 0.000001659 0.50855 13.3641
29 1ICV NIO 0.0007789 0.42535 13.3641
30 4QLX FMN 0.000005709 0.5361 13.6986
31 4QLX KTC 0.00003439 0.4725 13.6986
32 1BKJ FMN 0.000003711 0.53888 14.0426
33 3QDL FMN 0.00000001254 0.662 15.2381
34 1V5Y 4HC 0.000001097 0.5661 19.8157
35 1V5Y FMN 0.000001629 0.5536 19.8157
36 5J62 FMN 0.000004136 0.57689 26.8398
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