Structure of PDB 3mes Chain A Binding Site BS01

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 IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3mes Chain A Residue 425 [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)		G81 L82 T83 N84 L86 L106 R108 F151 I152
Binding residue
(residue number reindexed from 1)		G32 L33 T34 N35 L37 L52 R54 F96 I97
Annotation score5
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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