Structure of PDB 1c3q Chain A Binding Site BS01

Receptor Information
>1c3q Chain A (length=284) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRGSHHHHHHGSMDAQSAAKCLTAVRRHSPLVHSITNNVVTNFTANGLLA
LGASPVMAYAKEEVADMAKIAGALVLNIGTLSKESVEAMIIAGKSANEHG
VPVILDPVGAGATPFRTESARDIIREVRLAAIRGNAAEIAHTVGVTDWLI
KGVDAGEGGGDIIRLAQQAAQKLNTVIAITGEVDVIADTSHVYTLHNGHK
LLTKVTGAGCLLTSVVGAFCAVEENPLFAAIAAISSYGVAAQLAAQQTAD
KGPGSFQIELLNKLSTVTEQDVQEWATIERVTVS
Ligand information
Ligand IDTZE
InChIInChI=1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
InChIKeyBKAWJIRCKVUVED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(scn1)CCO
CACTVS 3.341Cc1ncsc1CCO
ACDLabs 10.04OCCc1scnc1C
FormulaC6 H9 N O S
Name2-(4-METHYL-THIAZOL-5-YL)-ETHANOL;
4-METHYL-5-HYDROXYETHYLTHIAZOLE
ChEMBLCHEMBL1236482
DrugBankDB02969
ZINCZINC000000160790
PDB chain1c3q Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c3q Crystal structure of 4-methyl-5-beta-hydroxyethylthiazole kinase from Bacillus subtilis at 1.5 A resolution.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N25 G67
Binding residue
(residue number reindexed from 1)		N37 G79
Annotation score5
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

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Molecular Function
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Biological Process
External links
PDB RCSB:1c3q, PDBe:1c3q, PDBj:1c3q
PDBsum1c3q
PubMed10891066
UniProtP39593|THIM_BACSU Hydroxyethylthiazole kinase (Gene Name=thiM)

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