Structure of PDB 8u2o Chain A Binding Site BS01

Receptor Information
>8u2o Chain A (length=289) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSMNIDISNFDFLYVIGKGTYGIVYKALDKKENNFVAIKKINLNDENYGI
SKRILRELTILQKIKHKNIINLKYVFYGKDIENSCLYLAFEYCDIDLFNL
IKKHNLNIKEIKYIIFELLLALSYFHSNNYIHRDIKPENIFITSEGEIKL
GDLGMSVEKSDHMTPTVVTLWYRAPEILLKSTNYDQKVDIWSLGCLFMEL
IQGRPLFPGKNDNTQLELIYLLLGDKDALTTVDKERKDMFPYFEINMLKD
AIDDEHTLDLISKMLIYDPNYRISSKEALKHPCFQDIEQ
Ligand information
Ligand IDV3O
InChIInChI=1S/C15H13ClN4OS2/c1-8-13(23-15(17-8)18-9(2)21)12-7-22-14(20-12)19-11-5-3-10(16)4-6-11/h3-7H,1-2H3,(H,19,20)(H,17,18,21)
InChIKeyXDADMRNUKRNNLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2csc(n2)Nc3ccc(cc3)Cl
ACDLabs 12.01CC(=O)Nc1nc(C)c(s1)c1csc(Nc2ccc(Cl)cc2)n1
CACTVS 3.385CC(=O)Nc1sc(c(C)n1)c2csc(Nc3ccc(Cl)cc3)n2
FormulaC15 H13 Cl N4 O S2
NameN-[(4P)-2-(4-chloroanilino)-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]acetamide
ChEMBLCHEMBL548080
DrugBank
ZINCZINC000000861830
PDB chain8u2o Chain A Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8u2o Crystal Structure of Cdk-related protein kinase 6 (PK6) from Plasmodium falciparum in complex with inhibitor TCMDC-123995
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G16 K17 G18 V23 A36 I70 F99 Y101 C102 F150 D161
Binding residue
(residue number reindexed from 1)		G17 K18 G19 V24 A37 I70 F90 Y92 C93 F141 D152
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.22: cyclin-dependent 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
Biological Process
GO:0006468 protein phosphorylation
GO:0016310 phosphorylation
GO:0051726 regulation of cell cycle
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0016592 mediator complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8u2o, PDBe:8u2o, PDBj:8u2o
PDBsum8u2o
PubMed
UniProtQ8IDW1

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