Structure of PDB 3feg Chain A Binding Site BS04

Receptor Information
>3feg Chain A (length=336) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRDAERRAYQWCREYLGGAWRRVQPEELRVYPVNLLFRCSLPDHLPSVGE
EPREVLLRLYGQGVDSLVLESVMFAILAERSLGPQLYGVFPEGRLEQYIP
SRPLKTQELREPVLSAAIATKMAQFHGMEMPFTKEPHWLFGTMERYLKQI
QDLPPTGLPEMNLLEMYSLKDEMGNLRKLLESTPSPVVFCHNDIQEGNIL
LLSEPDSLMLVDFEYSSYNYRGFDIGNHFCEWVYDYTHEEWPFYKARPTD
YPTQEQQLHFIRHYLAEAKKGETLSQEEQRKLEEDLLVEVSRYALASHFF
WGLWSILQASMSTIEFGYLDYAQSRFQFYFQQKGQL
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 chain3feg Chain A Residue 399 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3feg Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
Resolution1.302 Å
Binding residue
(original residue number in PDB)		N247 D264
Binding residue
(residue number reindexed from 1)		N198 D212
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
Gene Ontology
Molecular Function
GO:0004103 choline kinase activity
GO:0004305 ethanolamine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006646 phosphatidylethanolamine biosynthetic process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0006657 CDP-choline pathway
GO:0007517 muscle organ development
GO:0008654 phospholipid biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3feg, PDBe:3feg, PDBj:3feg
PDBsum3feg
PubMed20299452
UniProtQ9Y259|CHKB_HUMAN Choline/ethanolamine kinase (Gene Name=CHKB)

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