Structure of PDB 3igo Chain A Binding Site BS04

Receptor Information
>3igo Chain A (length=446) Species: 353152 (Cryptosporidium parvum Iowa II) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTFAERYNIVCMLGKGSFGEVLKCKDRITQQEYAVKVINKASAKNKTST
ILREVELLKKLDHPNIMKLFEILEDSSSFYIVGELYTGGELFDEIIKRKR
FSEHDAARIIKQVFSGITYMHKHNIVHRDLKPENILLESKEKDCDIKIID
FGLSTCFQQNTTAYYIAPEVLRGTYDEKCDVWSAGVILYILLSGTPPFYG
KNEYDILKRVETGKYAFDLPQWRTISDDAKDLIRKMLTFHPSLRITATQC
LEHPWIQKYSSETPTISDLPSLESAMTNIRQFQAEKKLAQAALLYMASKL
TTLDETKQLTEIFRKLDTNNDGMLDRDELVRGYHEFMRLKGVDSNSLIQG
STIEDQIDSLMPLLDMDGSGSIEYSEFIASAIDRTILLSRERMERAFKMF
DKDGSGKISTKELFKLESIIEQVDNNKDGEVDFNEFVEMLQNFVRN
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain3igo Chain A Residue 610 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3igo Structures of apicomplexan calcium-dependent protein kinases reveal mechanism of activation by calcium.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		G83 G85 S86 F87 V90 K105 E153 Y155 L205 D219
Binding residue
(residue number reindexed from 1)		G15 G17 S18 F19 V22 K37 E84 Y86 L136 D150
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D198 K200 E202 N203 D219 T238
Catalytic site (residue number reindexed from 1) D129 K131 E133 N134 D150 T162
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:3igo, PDBe:3igo, PDBj:3igo
PDBsum3igo
PubMed20436473
UniProtA3FQ16

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