Structure of PDB 4br3 Chain B Binding Site BS02

Receptor Information
>4br3 Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGNMLFQCSLPDTTA
TLGDEPRKVLLRLYGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQF
IPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLK
EVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQ
EGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEK
YPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLE
VNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV
Ligand information
Ligand IDA4V
InChIInChI=1S/C12H11N5/c13-11-10-12(15-7-14-10)17(8-16-11)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,13,14,15)/p+1
InChIKeySNSNPCORSVPUTC-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[n+]2cnc(c3c2[nH]cn3)N
ACDLabs 12.01n2c[n+](c1c(ncn1)c2N)Cc3ccccc3
CACTVS 3.385Nc1nc[n+](Cc2ccccc2)c3[nH]cnc13
FormulaC12 H12 N5
Name3-benzyladenine
ChEMBLCHEMBL1183228
DrugBank
ZINC
PDB chain4br3 Chain B Residue 1459 [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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PDB4br3 Determination of Potential Scaffolds for Human Choline Kinase Alpha 1 by Chemical Deconvolution Studies
Resolution2.2 Å
Binding residue
(original residue number in PDB)		I116 L144 F208 I209 S211 R213 I329
Binding residue
(residue number reindexed from 1)		I35 L60 F100 I101 S103 R105 I221
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
External links
PDB RCSB:4br3, PDBe:4br3, PDBj:4br3
PDBsum4br3
PubMed23813777
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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