Structure of PDB 8q5g Chain B Binding Site BS01

Receptor Information
>8q5g Chain B (length=205) Species: 227866 (Bacillus tequilensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TTKEFDPNKKVSDSDFEFILETGRLSPSSLGLEPWKFVVVQNPEFREKLR
EYTWGAQKQLPTASHFVLILARTAKDIKYNADYIKRHLKEVKQMPQDVSE
GYISKTEEFQKNDLHLLESDRTLFDWASKQTYIALGNMMTAAAQIGVDSC
PIEGFQYDHIHRILEEEGLLENGSFDISVMAAFGYRVRDPRPKTRSAVED
VVKWV
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)		P43 S44 S45 Q146
Binding residue
(residue number reindexed from 1)		P27 S28 S29 Q130
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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