Structure of PDB 4br3 Chain A Binding Site BS01

Receptor Information
>4br3 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 IDU85
InChIInChI=1S/C26H26N7/c1-31(2)23-11-13-32(14-12-23)15-19-3-7-21(8-4-19)22-9-5-20(6-10-22)16-33-18-30-25(27)24-26(33)29-17-28-24/h3-14,17-18H,15-16,27H2,1-2H3/q+1
InChIKeyYZNBHTPOBJOYMF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)c1cc[n+](cc1)Cc2ccc(cc2)c3ccc(cc3)Cn4cnc(c-5ncnc45)N
ACDLabs 12.01N1=C2C(N=C1)=C(N=CN2Cc5ccc(c3ccc(cc3)C[n+]4ccc(N(C)C)cc4)cc5)N
CACTVS 3.385CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc(N)c5ncnc45)cc3)cc1
FormulaC26 H26 N7
Name1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium
ChEMBLCHEMBL1963130
DrugBank
ZINCZINC000102947691
PDB chain4br3 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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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)		R117 D306 Q308 Y333 Y354 W420 W423 F435 Y440
Binding residue
(residue number reindexed from 1)		R38 D203 Q205 Y230 Y251 W317 W320 F332 Y337
Annotation score1
Binding affinityMOAD: Kd=1.9uM
PDBbind-CN: -logKd/Ki=5.72,Kd=1.9uM
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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