Structure of PDB 3ihk Chain A Binding Site BS03

Receptor Information
>3ihk Chain A (length=207) Species: 1309 (Streptococcus mutans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKVALFSGGDLTYFTRDFDYFVGIDKGSSFLLKNQLPLDLAIGDFDSVSA
EEFKQIKAKAKKLVMAPAEKNDTDTELALKTIFDCFGRVEIIVFGAFGGR
IDHMLSNIFLPSDPDLAPFMRCFKLRDEQNLVEFFPAGQHQIEQATDMVY
ISFMAANGAHLSIQDAKYELTEENYFQKKIYSSNEFKDKPICFSVASGYV
VVIQTKD
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 chain3ihk Chain A Residue 220 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ihk Northeast Structural Genomics Consortium Target SmR83
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D26 D45 D47 D75
Binding residue
(residue number reindexed from 1)		D25 D44 D46 D74
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.6.2: thiamine diphosphokinase.
Gene Ontology
Molecular Function
GO:0004788 thiamine diphosphokinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0030975 thiamine binding
GO:0046872 metal ion binding
Biological Process
GO:0006772 thiamine metabolic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation
GO:0042723 thiamine-containing compound metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:3ihk, PDBe:3ihk, PDBj:3ihk
PDBsum3ihk
PubMed
UniProtQ8DVV9

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