Structure of PDB 8q5g Chain A Binding Site BS01

Receptor Information
>8q5g Chain A (length=206) Species: 227866 (Bacillus tequilensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATTKEFDPNKKVSDSDFEFILETGRLSPSSLGLEPWKFVVVQNPEFREKL
REYTWGAQKQLPTASHFVLILARTAKDIKYNADYIKRHLKEVKQMPQDVS
EGYISKTEEFQKNDLHLLESDRTLFDWASKQTYIALGNMMTAAAQIGVDS
CPIEGFQYDHIHRILEEEGLLENGSFDISVMAAFGYRVRDPRPKTRSAVE
DVVKWV
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 chain8q5g Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8q5g Fixing flavins: hijacking a flavin transferase for equipping flavoproteins with a covalent flavin cofactor
Resolution2.0 Å
Binding residue
(original residue number in PDB)		T17 K19 G71 P167 I168 E169 G170 R211
Binding residue
(residue number reindexed from 1)		T2 K4 G56 P152 I153 E154 G155 R196
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8q5g, PDBe:8q5g, PDBj:8q5g
PDBsum8q5g
PubMed38048072
UniProtA0A6H0WK49

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