Structure of PDB 2ckq Chain B Binding Site BS01

Receptor Information
>2ckq Chain B (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPD
TTATLGDEPRKVLLRLYGAIEAMVLESVMFAILAERSLGPKLYGIFPQGR
LEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTME
KYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCH
NDCQEGNILLLEGRQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKY
PFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEV
NRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
Ligand information
Ligand IDPC
InChIInChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
InChIKeyYHHSONZFOIEMCP-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)OCC[N+](C)(C)C
CACTVS 3.341C[N+](C)(C)CCO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)(O)O
FormulaC5 H15 N O4 P
NamePHOSPHOCHOLINE
ChEMBLCHEMBL1235161
DrugBankDB03945
ZINCZINC000001532692
PDB chain2ckq Chain B Residue 1458 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2ckq Elucidation of Human Choline Kinase Crystal Structures in Complex with the Products Adp or Phosphocholine.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L120 S121 D306 Q308 W420 W423
Binding residue
(residue number reindexed from 1)		L39 S40 D202 Q204 W311 W314
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:2ckq, PDBe:2ckq, PDBj:2ckq
PDBsum2ckq
PubMed17007874
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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