Structure of PDB 3c9u Chain A Binding Site BS03

Receptor Information

>3c9u Chain A (length=308) Species: 63363 (Aquifex aeolicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FTMRLKELGEFGLIDLIKKTLESKVIGDDTAPVEYCSKKLLLTTDVLNEG
VHFLRSYIPEAVGWKAISVNVSDVIANGGLPKWALISLNLPEDLEVSYVE
RFYIGVKRACEFYKCEVVGGNISKSEKIGISVFLVGETERFVGRDGARLG
DSVFVSGTLGDSRAGLELLLMEKEEYEPFELALIQRHLRPTARIDYVKHI
QKYANASMDISDGLVADANHLAQRSGVKIEILSEKLPLSNELKMYCEKYG
KNPIEYALFGGEDYQLLFTHPKERWNPFLDMTEIGRVEEGEGVFVDGKKV
EPKGWKHF

Ligand information

Ligand ID

InChI

InChI=1S/Mg/q+2

InChIKey

JLVVSXFLKOJNIY-UHFFFAOYSA-N

SMILES

Software	SMILES
ACDLabs 10.04 OpenEye OEToolkits 1.5.0	[Mg+2]
CACTVS 3.341	[Mg++]

Formula

Name

MAGNESIUM ION

PDB chain

3c9u Chain A Residue 313 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3c9u Structural studies of thiamin monophosphate kinase in complex with substrates and products.
Resolution	1.48 Å
Binding residue (original residue number in PDB)	D43 D71
Binding residue (residue number reindexed from 1)	D45 D73
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.4.16: thiamine-phosphate kinase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0005524	ATP binding
GO:0009030	thiamine-phosphate kinase activity
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:3c9u, PDBe:3c9u, PDBj:3c9u
PDBsum	3c9u
PubMed	18311927
UniProt	O67883\|THIL_AQUAE Thiamine-monophosphate kinase (Gene Name=thiL)

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