Structure of PDB 3mes Chain A Binding Site BS03

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 IDPT3
InChIInChI=1S/C7H13NO5/c1-2-3-8-6(11)4(9)5(10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H,8,11)(H,12,13)/t4-,5-/m1/s1
InChIKeyLNEZKQHJUNIZIS-RFZPGFLSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCNC(=O)[C@@H]([C@H](C(=O)O)O)O
OpenEye OEToolkits 1.5.0CCCNC(=O)C(C(C(=O)O)O)O
CACTVS 3.341CCCNC(=O)[CH](O)[CH](O)C(O)=O
CACTVS 3.341CCCNC(=O)[C@H](O)[C@@H](O)C(O)=O
ACDLabs 10.04O=C(NCCC)C(O)C(O)C(=O)O
FormulaC7 H13 N O5
NameN-PROPYL-TARTRAMIC ACID
ChEMBL
DrugBankDB03390
ZINCZINC000002043169
PDB chain3mes Chain A Residue 428 [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)		D268 Q270 D285
Binding residue
(residue number reindexed from 1)		D211 Q213 D228
Annotation score1
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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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3mes, PDBe:3mes, PDBj:3mes
PDBsum3mes
PubMed
UniProtQ5CUP2

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