Structure of PDB 3zm9 Chain B Binding Site BS01

Receptor Information
>3zm9 Chain B (length=346) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATL
GDEPRKVLLRLYGAAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPS
RRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVL
RIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGN
ILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPF
FRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNR
FALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
Ligand information
Ligand IDQMQ
InChIInChI=1S/C30H34N7/c1-35(2)27-15-17-36(18-16-27)19-25-11-7-23(8-12-25)5-3-4-6-24-9-13-26(14-10-24)20-37-22-34-28-29(31)32-21-33-30(28)37/h7-18,21-22H,3-6,19-20H2,1-2H3,(H2,31,32,33)/q+1
InChIKeyNKYSQEHAAOKBTL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)c1cc[n+](cc1)Cc2ccc(cc2)CCCCc3ccc(cc3)Cn4cnc5c4ncnc5N
ACDLabs 12.01n1c(c2ncn(c2nc1)Cc3ccc(cc3)CCCCc4ccc(cc4)C[n+]5ccc(N(C)C)cc5)N
CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(CCCCc3ccc(Cn4cnc5c(N)ncnc45)cc3)cc2)cc1
FormulaC30 H34 N7
Name1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium
ChEMBLCHEMBL1963071
DrugBank
ZINCZINC000073279489
PDB chain3zm9 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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PDB3zm9 The Mechanism of Allosteric Coupling in Choline Kinase A1 Revealed by a Rationally Designed Inhibitor
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F208 I209 R213 G310 I329 Y354 W420 W423 F435
Binding residue
(residue number reindexed from 1)		F97 I98 R102 G199 I218 Y243 W309 W312 F324
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:3zm9, PDBe:3zm9, PDBj:3zm9
PDBsum3zm9
PubMed23441033
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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