Structure of PDB 4cga Chain A Binding Site BS01

Receptor Information
>4cga Chain A (length=354) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSL
PDTTATLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQG
RLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTM
EKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFC
HNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYD
YSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKE
EMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKR
KLGV
Ligand information
Ligand IDQLW
InChIInChI=1S/C22H25N2/c1-23(2)22-14-16-24(17-15-22)18-21-12-10-20(11-13-21)9-8-19-6-4-3-5-7-19/h3-7,10-17H,8-9,18H2,1-2H3/q+1
InChIKeyNVUQPNNHWAKUOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3)(C)C
CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(CCc3ccccc3)cc2)cc1
OpenEye OEToolkits 1.9.2CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCc3ccccc3
FormulaC22 H25 N2
NameN,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine
ChEMBL
DrugBank
ZINCZINC000098209336
PDB chain4cga Chain A Residue 0 [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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PDB4cga Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
Resolution1.74 Å
Binding residue
(original residue number in PDB)		D306 Q308 Y333 Y354 W420 W423 F435 Y440
Binding residue
(residue number reindexed from 1)		D203 Q205 Y230 Y251 W317 W320 F332 Y337
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.40,Kd=0.4uM
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:4cga, PDBe:4cga, PDBj:4cga
PDBsum4cga
PubMed24387243
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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