Structure of PDB 8bi6 Chain A Binding Site BS02

Receptor Information
>8bi6 Chain A (length=355) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSL
PDTTATLGDEPRKVLLRLYGAAEAMVLESVMFAILAERSLGPKLYGIFPQ
GRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGT
MEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVF
CHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMY
DYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIK
EEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQK
RKLGV
Ligand information
Ligand IDCIQ
InChIInChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
InChIKeyQOECJCJVIMVJGX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
ACDLabs 12.01O(c5cc2c(nc(nc2NC1CCN(C(C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C
OpenEye OEToolkits 1.7.0CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC
FormulaC30 H47 N5 O2
Name2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
ChEMBLCHEMBL1231795
DrugBank
ZINCZINC000058638344
PDB chain8bi6 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bi6 Crystal structure of human Choline Kinase A in complex with UNC0638
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D306 Q308 Y354 F361 W420 W423 E434 F435
Binding residue
(residue number reindexed from 1)		D204 Q206 Y252 F259 W318 W321 E332 F333
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.1.32: choline kinase.
2.7.1.82: ethanolamine kinase.
Gene Ontology
Molecular Function
GO:0004103 choline kinase activity
GO:0004104 cholinesterase activity
GO:0004305 ethanolamine kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006629 lipid metabolic process
GO:0006646 phosphatidylethanolamine biosynthetic process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0006657 CDP-choline pathway
GO:0006869 lipid transport
GO:0008654 phospholipid biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005811 lipid droplet
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8bi6, PDBe:8bi6, PDBj:8bi6
PDBsum8bi6
PubMed
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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