Structure of PDB 4mvf Chain A Binding Site BS03

Receptor Information
>4mvf Chain A (length=408) Species: 5839 (Plasmodium falciparum K1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LILCHSGKLEDKYIIDEKLGQGTYGCVYKGIDKVTNQLYAIKEEKKDRLK
NINRFFQEIEIMKKLDHPNIVKLYETYENDNYIYLIMELCSGRELFDSII
ENGSFTEKNAATIMKQIFSAIFYLHSLNIVHRDLKPENFLFQSENKDSLL
KIIDFGLSKNLKYDKKCDIWSSGVIMYTLLCGYPPFYCFYENDWGSISSD
AKNLITKLLTYNPNERCTIEEALNHPWITQMTKSHVELSSTLLKNLKNFK
KENELKKIALTIIAKHLCDVEINNLRNIFIALDVDNSGTLSSQEILDGLK
KIGYQKIPPDIHQVLRDIDSNASGQIHYTDFLAATIDKQTYLKKEVCLIP
FKFFDIDGNGKISVEELKRIFGPLIDKAIDSLLQEVDLNGDGEIDFHEFM
LMMSKLEH
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain4mvf Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mvf P. falciparum Calcium-Dependent Protein Kinase 2 (PfCDPK2): First Crystal Structure and Virtual Ligand Screening
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D455 D457 N459 K461 E466
Binding residue
(residue number reindexed from 1)		D355 D357 N359 K361 E366
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D192 K194 E196 N197 D213
Catalytic site (residue number reindexed from 1) D133 K135 E137 N138 D154
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
GO:0106310 protein serine kinase activity
Biological Process
GO:0006338 chromatin remodeling
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0035556 intracellular signal transduction
GO:0046777 protein autophosphorylation
Cellular Component
GO:0005634 nucleus
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:4mvf, PDBe:4mvf, PDBj:4mvf
PDBsum4mvf
PubMed
UniProtO15865|CDPK2_PLAFK Calcium-dependent protein kinase 2 (Gene Name=CDPK2)

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