Structure of PDB 4cg8 Chain A Binding Site BS02

Receptor Information

>4cg8 Chain A (length=353) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSL
PDTTATLGDEPRKVLLRLYGEAMVLESVMFAILAERSLGPKLYGIFPQGR
LEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTME
KYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCH
NDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDY
SYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEE
MLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRK
LGV

Ligand information

Ligand ID

G8V

InChI

InChI=1S/C14H17N2/c1-15(2)14-8-10-16(11-9-14)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3/q+1

InChIKey

WFCLXYFMXYSPQT-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(C)c1cc[n+](cc1)Cc2ccccc2
ACDLabs 12.01	N(c1cc[n+](cc1)Cc2ccccc2)(C)C
CACTVS 3.385	CN(C)c1cc[n+](Cc2ccccc2)cc1

Formula

C14 H17 N2

Name

1-benzyl-4-(dimethylamino)pyridinium

PDB chain

4cg8 Chain A Residue 1459 [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	4cg8 Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
Resolution	1.75 Å
Binding residue (original residue number in PDB)	R270 S431 F435
Binding residue (residue number reindexed from 1)	R166 S327 F331
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.

External links

PDB	RCSB:4cg8, PDBe:4cg8, PDBj:4cg8
PDBsum	4cg8
PubMed	24387243
UniProt	P35790\|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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