Structure of PDB 1v0p Chain B Binding Site BS01

Receptor Information
>1v0p Chain B (length=258) Species: 5833 (Plasmodium falciparum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKYHGLEKIGEGTYGVVYKAQNNYGETFALKPSTTIREISILKELKHSNI
VKLYDVIHTLVLVFEHLDQDLKKLLDVCEGGLESVTAKSFLLQLLNGIAY
CHDRRVLHRDLKPQNLLINREGELKIADFGLARAFLWYRAPDVLMGSKKY
STTIDIWSVGCIFAEMVNGTPLFPGVSEADQLMRIFRILGTPNSKNWPNV
TELPKYDPNFTVYEPLPWESFLKGLDESGIDLLSKMLKLDPNQRITAKQA
LEHAYFKE
Ligand information
Ligand IDPVB
InChIInChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
InChIKeyZKDXRFMOHZVXSG-HNNXBMFYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
OpenEye OEToolkits 1.6.1CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(c(c3)Cl)C(=O)O
CACTVS 3.352CC(C)[CH](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
CACTVS 3.352CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(O)=O)c(Cl)c2)c3ncn(C(C)C)c3n1
ACDLabs 10.04O=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
FormulaC20 H25 Cl N6 O3
NamePURVALANOL B;
2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID
ChEMBLCHEMBL23254
DrugBankDB02733
ZINCZINC000000582590
PDB chain1v0p Chain B Residue 1287 [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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PDB1v0p Structures of P. Falciparum Pfpk5 Test the Cdk Regulation Paradigm and Suggest Mechanisms of Small Molecule Inhibition
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I10 G11 E12 V18 A30 F79 H81 L82 D83 D85 Q129 L132
Binding residue
(residue number reindexed from 1)		I9 G10 E11 V17 A29 F64 H66 L67 D68 D70 Q114 L117
Annotation score1
Binding affinityMOAD: ic50=0.13uM
Enzymatic activity
Catalytic site (original residue number in PDB) D125 K127 Q129 N130 D143
Catalytic site (residue number reindexed from 1) D110 K112 Q114 N115 D128
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
2.7.11.23: [RNA-polymerase]-subunit kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0004693 cyclin-dependent protein serine/threonine kinase activity
GO:0005524 ATP binding
GO:0008353 RNA polymerase II CTD heptapeptide repeat kinase activity
GO:0046872 metal ion binding
GO:0106310 protein serine kinase activity
Biological Process
GO:0006357 regulation of transcription by RNA polymerase II
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0051301 cell division
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1v0p, PDBe:1v0p, PDBj:1v0p
PDBsum1v0p
PubMed14604523
UniProtQ07785|CDK2H_PLAFK Cyclin-dependent kinase 2 homolog (Gene Name=CRK2)

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