Structure of PDB 5coj Chain B Binding Site BS01

Receptor Information
>5coj Chain B (length=248) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYLNNIRIENPLTICYTNDVVKNFTANGLLSIGASPAMSEAPEEAEEFY
KVAQALLINIGTLTAQNEQDIIAIAQTANEAGLPIVFDPVAVGASTYRKQ
FCKLLLKSAKVSVIKGNASEILALIDLDAVTIAKKAYAIYKTAIVITGKE
DVIVQGDKAIVLANGSPLLARVTGAGCLLGGIIAGFLFRETEPDIEALIE
AVSVFNIAAEVAAENENCGGPGTFSPLLLDTLYHLNETTYQQRIRIQE
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain5coj Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5coj Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D88 K115 E120
Binding residue
(residue number reindexed from 1)		D88 K115 E120
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.50: hydroxyethylthiazole kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004417 hydroxyethylthiazole kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5coj, PDBe:5coj, PDBj:5coj
PDBsum5coj
PubMed26960569
UniProtQ6GEY3|THIM_STAAR Hydroxyethylthiazole kinase (Gene Name=thiM)

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