Structure of PDB 3lq3 Chain A Binding Site BS02

Receptor Information
>3lq3 Chain A (length=339) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRDAERRAYQWCREYLGGAWRRVQPEELRVYPVNLLFRCSLPDHLPSVGE
EPREVLLRLYGAILQGVDSLVLESVMFAILAERSLGPQLYGVFPEGRLEQ
YIPSRPLKTQELREPVLSAAIATKMAQFHGMEMPFTKEPHWLFGTMERYL
KQIQDLPPTGLPEMNLLEMYSLKDEMGNLRKLLESTPSPVVFCHNDIQEG
NILLLSEPDSLMLVDFEYSSYNYRGFDIGNHFCEWVYDYTHEEWPFYKAR
PTDYPTQEQQLHFIRHYLAEAKKGETLSQEEQRKLEEDLLVEVSRYALAS
HFFWGLWSILQASMSTIEFGYLDYAQSRFQFYFQQKGQL
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 chain3lq3 Chain A Residue 397 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3lq3 Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
Resolution1.42 Å
Binding residue
(original residue number in PDB)		N247 D264
Binding residue
(residue number reindexed from 1)		N201 D215
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3lq3, PDBe:3lq3, PDBj:3lq3
PDBsum3lq3
PubMed20299452
UniProtQ9Y259|CHKB_HUMAN Choline/ethanolamine kinase (Gene Name=CHKB)

[Back to BioLiP]