Structure of PDB 4cg8 Chain A Binding Site BS01

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 IDG8S
InChIInChI=1S/C37H41ClN4/c1-39(2)35-20-24-41(25-21-35)28-32-12-8-30(9-13-32)6-4-5-7-31-10-14-33(15-11-31)29-42-26-22-37(23-27-42)40(3)36-18-16-34(38)17-19-36/h8-27H,4-7,28-29H2,1-3H3/q+2
InChIKeyYOFBQJDVODUYIM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(C[n+]4ccc(cc4)N(C)c5ccc(Cl)cc5)cc3)cc2)cc1
OpenEye OEToolkits 1.7.6CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)C[n+]4ccc(cc4)N(C)c5ccc(cc5)Cl
ACDLabs 12.01Clc1ccc(cc1)N(c2cc[n+](cc2)Cc3ccc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5)C
FormulaC37 H41 Cl N4
Name4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium
ChEMBLCHEMBL3140256
DrugBank
ZINCZINC000098208928
PDB chain4cg8 Chain A 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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PDB4cg8 Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
Resolution1.75 Å
Binding residue
(original residue number in PDB)		T252 Y256 D306 Y333 Y354 L419 W420 W423 I433 Y440
Binding residue
(residue number reindexed from 1)		T148 Y152 D202 Y229 Y250 L315 W316 W319 I329 Y336
Annotation score1
Binding affinityMOAD: Kd=0.11uM
PDBbind-CN: -logKd/Ki=6.96,Kd=0.11uM
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
PDBsum4cg8
PubMed24387243
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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