Structure of PDB 7a06 Chain A Binding Site BS01

Receptor Information
>7a06 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 IDQTH
InChIInChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1
InChIKeyXOUNRIZMFAXTRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2ccc(cc2)C[n+]3ccc(cc3)N4CCCC4
CACTVS 3.385C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2
FormulaC22 H23 N2
Name1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine
ChEMBLCHEMBL4802640
DrugBank
ZINC
PDB chain7a06 Chain A Residue 501 [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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PDB7a06 Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		W248 Y256 D306 Y333 W420 W423 F435 Y437
Binding residue
(residue number reindexed from 1)		W145 Y153 D203 Y230 W317 W320 F332 Y334
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:7a06, PDBe:7a06, PDBj:7a06
PDBsum7a06
PubMed32977218
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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