Structure of PDB 4y5q Chain A Binding Site BS05

Receptor Information
>4y5q Chain A (length=449) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LYFQGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNK
DTSTILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEII
KRKRFSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDI
KIIDFGLSTCFQQNTDRIGTAYYIAPEVLRGTYDEKCDVWSAGVILYILL
SGTPPFYGKNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPS
LRITATQCLEHPWIQKYSSETPTISDLPSLESAMTNIRQFQAEKKLAQAA
LLYMASKLTTLDETKQLTEIFRKLDTNNDGMLDRDELVRGYHEFMRLKGV
DSNSGSTIEDQIDSLMPLLDMDGSGSIEYSEFIASAIDRTILLSRERMER
AFKMFDKDGSGKISTKELFKLFSEQVDNNKDGEVDFNEFVEMLQNFVRN
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4y5q Chain A Residue 605 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4y5q Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G83 G85 V90 A103 K105 Y155 L205 D219
Binding residue
(residue number reindexed from 1)		G18 G20 V25 A38 K40 Y90 L140 D154
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 E202 N203 D219 T238
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D154 T170
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005509 calcium ion binding
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4y5q, PDBe:4y5q, PDBj:4y5q
PDBsum4y5q
PubMed
UniProtA3FQ16

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