Structure of PDB 5cge Chain B Binding Site BS01

Receptor Information
>5cge Chain B (length=262) Species: 282458 (Staphylococcus aureus subsp. aureus MRSA252) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNYLNNIRIENPLTICYTNDVVKNFTANGLLSIGASPAMSEAPEEAEEFY
KVAQALLINIGTLTAQNEQDIIAIAQTANEAGLPIVFDPVAVGASTYRKQ
FCKLLLKSAKVSVIKGNASEILALIDDTATMKGTDSDANLDAVTIAKKAY
AIYKTAIVITGKEDVIVQGDKAIVLANGSPLLARVTGAGCLLGGIIAGFL
FRETEPDIEALIEAVSVFNIAAEVAAENENCGGPGTFSPLLLDTLYHLNE
TTYQQRIRIQEV
Ligand information
Ligand ID51F
InChIInChI=1S/C6H10N2O/c1-6-7-2-3-8(6)4-5-9/h2-3,9H,4-5H2,1H3
InChIKeyJJWKKSUCSNDHNJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.9.2		Cc1nccn1CCO
ACDLabs 12.01OCCn1c(ncc1)C
FormulaC6 H10 N2 O
Name2-(2-methyl-1H-imidazol-1-yl)ethanol
ChEMBL
DrugBank
ZINCZINC000005836878
PDB chain5cge Chain C Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5cge Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		N19 T186 C190
Binding residue
(residue number reindexed from 1)		N19 T186 C190
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:5cge, PDBe:5cge, PDBj:5cge
PDBsum5cge
PubMed26960569
UniProtQ6GEY3|THIM_STAAR Hydroxyethylthiazole kinase (Gene Name=thiM)

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