Structure of PDB 3q5i Chain A Binding Site BS07

Receptor Information
>3q5i Chain A (length=470) Species: 5821 (Plasmodium berghei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRENLYFQGIAINPGMYVRKKEGKIGESYFKVRKLGSYGEVLLCKEKNGH
SEKAIKVIKKKFHEEIYNEISLLKSLDHPNIIKLFDVFEDKKYFYLVTEF
YEGGELFEQIINRHKFDECDAANIMKQILSGICYLHKHNIVHRDIKPENI
LLENKNSLLNIKIVDFGLSSFFSKDYKLRDRLGTAYYIAPEVLKKKYNEK
CDVWSCGVIMYILLCGYPPFGGQNDQDIIKKVEKGKYYFDFNDWKNISDE
AKELIKLMLTYDYNKRCTAEEALNSRWIKKYANNINKSDQKTLCGALSNM
RKFEGSQKLAQAAILFIGSKLTTLEERKELTDIFKKLDKNGDGQLDKKEL
IEGYNVLRNFKLGELKNVEEEVDNILKEVDFDKNGYIEYSEFISVCMDKQ
ILFSEERLRRAFNLFDTDKSGKITKEELANLFGLTSISEKTWNDVLGEAD
QNKDNMIDFDEFVSMMHKIC
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 chain3q5i Chain A Residue 1634 [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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PDB3q5i Crystal Structure of CDPK1 from Plasmodium Bergheii, PBANKA_031420
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V71 A84 K86 F146 Y147 E151 L197 D211
Binding residue
(residue number reindexed from 1)		V41 A54 K56 F100 Y101 E105 L151 D165
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004683 calcium/calmodulin-dependent protein kinase activity
GO:0005509 calcium ion binding
GO:0005516 calmodulin binding
GO:0005524 ATP binding
GO:0009931 calcium-dependent protein serine/threonine kinase activity
GO:0044024 histone H2AS1 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0035556 intracellular signal transduction
GO:0045727 positive regulation of translation
GO:0046777 protein autophosphorylation
GO:2000147 positive regulation of cell motility
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0020002 host cell plasma membrane
GO:0020005 symbiont-containing vacuole membrane
GO:0031514 motile cilium

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3q5i, PDBe:3q5i, PDBj:3q5i
PDBsum3q5i
PubMed
UniProtA0A509AHB6|CDPK1_PLABA Calcium-dependent protein kinase 1 (Gene Name=CDPK1)

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