Structure of PDB 4mvf Chain A Binding Site BS01

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 IDSTU
InChIInChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKeyHKSZLNNOFSGOKW-FYTWVXJKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
CACTVS 3.341CN[CH]1C[CH]2O[C](C)([CH]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
CACTVS 3.341CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
ACDLabs 10.04O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
OpenEye OEToolkits 1.5.0C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
FormulaC28 H26 N4 O3
NameSTAUROSPORINE
ChEMBLCHEMBL388978
DrugBankDB02010
ZINCZINC000003814434
PDB chain4mvf Chain A Residue 601 [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)		L78 Q80 V86 A99 K101 L148 C149 S150 G151 L199 I212 D213
Binding residue
(residue number reindexed from 1)		L19 Q21 V27 A40 K42 L89 C90 S91 G92 L140 I153 D154
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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