Structure of PDB 8qyg Chain A Binding Site BS01

Receptor Information
>8qyg Chain A (length=221) Species: 227866 (Bacillus tequilensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MADVKKQILDAYNFRHATKEFDPNKKVSDSDFEFILETGRLSPSSLGLEP
WKFVVVQNPEFREKLREYTWGAQKQLPTASHFVLILARTAKDIKYNADYI
KRHLKEVKQMPQDVSEGYISKTEEFQKNDLHLLESDRTLFDWASKQTYIA
LGNMMTAAAQIGVDSCPIEGFQYDHIHRILEEEGLLENGSFDISVMAAFG
YRVRDPRPKTRSAVEDVVKWV
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain8qyg Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8qyg Crystal structure of Nitroreductase from Bacillus tequilensis
Resolution1.15 Å
Binding residue
(original residue number in PDB)		R15 H16 A17 K19 G71 C166 P167 I168 E169 G170 K209 R211
Binding residue
(residue number reindexed from 1)		R15 H16 A17 K19 G71 C166 P167 I168 E169 G170 K209 R211
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0046256 2,4,6-trinitrotoluene catabolic process
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8qyg, PDBe:8qyg, PDBj:8qyg
PDBsum8qyg
PubMed38946302
UniProtA0A6H0WK49

[Back to BioLiP]