Structure of PDB 3mes Chain A Binding Site BS02

Receptor Information
>3mes Chain A (length=357) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DTEIIIGICRKNIPGWKEINESYIEVKQIFSGLTNQLFVVSIVNELKHPR
ILFRIYGKHVKFYDSKVELDVFRYLSNINIAPNIIADFPEGRIEEFIDGE
PLTTKQLQLTHICVEVAKNMGSLHIINSKRADFPSRFDKEPILFKRIYLW
REEAKIQVSKNNIDKELYSKILEEIDQLEELIMGGEKFSMERALELKLYS
PAFSLVFAHNDLQENNLLQTQNNIRMIDYEYSAINFAGADIANYFCEYIY
DYCSEKQPYFKFKYEDYPCEELRKLFISVYLSQTLQEQVMPSQQIVHIMT
KAVEVFTLISHITWGLWSIAVEFDFTEYANTRFTHYLQKKKELIDQGILP
LNSWLFN
Ligand information
Ligand IDDME
InChIInChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2
InChIKeyMTCUAOILFDZKCO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341
OpenEye OEToolkits 1.5.0		C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
ACDLabs 10.04C(CCCC[N+](C)(C)C)CCCCC[N+](C)(C)C
FormulaC16 H38 N2
NameDECAMETHONIUM ION
ChEMBLCHEMBL1190
DrugBankDB01245
ZINCZINC000001532339
PDB chain3mes Chain A Residue 427 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mes Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030
Resolution2.35 Å
Binding residue
(original residue number in PDB)		S80 D268 E304 Y309 W371 W374 F389
Binding residue
(residue number reindexed from 1)		S31 D211 E247 Y252 W314 W317 F323
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004103 choline kinase activity
GO:0004305 ethanolamine kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006646 phosphatidylethanolamine biosynthetic process
GO:0006656 phosphatidylcholine biosynthetic process
GO:0006657 CDP-choline pathway
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Cellular Component
External links
PDB RCSB:3mes, PDBe:3mes, PDBj:3mes
PDBsum3mes
PubMed
UniProtQ5CUP2

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