Structure of PDB 1esq Chain C Binding Site BS01

Receptor Information

>1esq Chain C (length=274) Species: 1423 (Bacillus subtilis)

MRGSHHHHHHGSMDAQSAAKCLTAVRRHSPLVHSITNNVVTNFTANGLLA
LGASPVMAYAKEEVADMAKIAGALVLNIGTLSKESVEAMIIAGKSANEHG
VPVILDPVGAGATPFRTESARDIIREVRLAAIRGNAAEIAHTVGVTDWLG
DIIRLAQQAAQKLNTVIAITGEVDVIADTSHVYTLHNGHKLLTKVTGAGS
LLTSVVGAFCAVEENPLFAAIAAISSYGVAAQLAAQQTADKGPGSFQIEL
LNKLSTVTEQDVQEWATIERVTVS

Ligand information

• Ligand ID: TZP
• InChI: InChI=1S/C6H10NO4PS/c1-5-6(13-4-7-5)2-3-11-12(8,9)10/h4H,2-3H2,1H3,(H2,8,9,10)
• InChIKey: OCYMERZCMYJQQO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: Cc1c(scn1)CCOP(=O)(O)O
  ACDLabs 10.04: O=P(OCCc1scnc1C)(O)O
  CACTVS 3.341: Cc1ncsc1CCO[P](O)(O)=O
• Formula: C6 H10 N O4 P S
• Name: 4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOSPHATE
• DrugBank: DB03145
• ZINC: ZINC000001529922
• PDB chain: 1esq Chain B Residue 325

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1esq Crystal structure of 4-methyl-5-beta-hydroxyethylthiazole kinase from Bacillus subtilis at 1.5 A resolution.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): P43 V44 M45
• Binding residue (residue number reindexed from 1): P55 V56 M57
• Annotation score: 5

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:0009058 biosynthetic process
• GO:0009228 thiamine biosynthetic process
• GO:0009229 thiamine diphosphate biosynthetic process
• GO:0016310 phosphorylation

External links

• PDB: RCSB:1esq, PDBe:1esq, PDBj:1esq
• PDBsum: 1esq
• PubMed: 10891066
• UniProt: P39593|THIM_BACSU Hydroxyethylthiazole kinase (Gene Name=thiM)