Structure of PDB 4da5 Chain B Binding Site BS01

Receptor Information
>4da5 Chain B (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RAYLWCKEFLPGAWRGLHISVLFQCSLPDTTATLGDEPRKVLLRLYGEAM
VLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAE
IAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKL
LSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLM
LIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLH
FISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQ
AKISSIEFGYMDYAQARFDAYFHQKRKLGV
Ligand information
Ligand ID0H7
InChIInChI=1S/C16H17Cl2NOS2/c17-14-3-1-12(21-14)16(20,13-2-4-15(18)22-13)11-9-19-7-5-10(11)6-8-19/h1-4,10-11,20H,5-9H2/t11-/m0/s1
InChIKeyZDHSJVXBNDEQSR-NSHDSACASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(sc1C(c2ccc(s2)Cl)(C3CN4CCC3CC4)O)Cl
OpenEye OEToolkits 1.7.6c1cc(sc1C(c2ccc(s2)Cl)([C@H]3CN4CCC3CC4)O)Cl
CACTVS 3.370OC([CH]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
CACTVS 3.370OC([C@H]1CN2CCC1CC2)(c3sc(Cl)cc3)c4sc(Cl)cc4
ACDLabs 12.01Clc1sc(cc1)C(O)(c2sc(Cl)cc2)C4C3CCN(CC3)C4
FormulaC16 H17 Cl2 N O S2
Name(3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol
ChEMBL
DrugBank
ZINCZINC000000920374
PDB chain4da5 Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4da5 Kinetic and mechanistic characterisation of Choline Kinase-alpha.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		D306 Q308 Y354 W420 W423 F435 Y437 Y440
Binding residue
(residue number reindexed from 1)		D179 Q181 Y227 W293 W296 F308 Y310 Y313
Annotation score1
Binding affinityMOAD: Ki=0.36uM
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:4da5, PDBe:4da5, PDBj:4da5
PDBsum4da5
PubMed23416529
UniProtP35790|CHKA_HUMAN Choline kinase alpha (Gene Name=CHKA)

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