Structure of PDB 9cmz Chain B Binding Site BS01

Receptor Information
>9cmz Chain B (length=284) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDISNFDFLYVIGKGTYGIVYKALDKKENNFVAIKKIINLNDENYGISKR
ILRELTILQKIKHKNIINLKYVFYGKDIENSCLYLAFEYCDIDLFNLIKK
HNLNIKEIKYIIFELLLALSYFHSNNYIHRDIKPENIFITSEGEIKLGDL
GMSVEKSDHMTPTVVTLWYRAPEILLKSTNYDQKVDIWSLGCLFMELIQG
RPLFPGKNDNTQLELIYLLLGDKDALTTVDKERKDMFPYFEINMLKDAID
DEHTLDLISKMLIYDPNYRISSKEALKHPCFQDI
Ligand information
Ligand IDA1AZE
InChIInChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29)
InChIKeySZKUPGRFEZHAPU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N2CCC(CC2)N3CCCC3)Nc4ncc(c(n4)c5ccc(s5)Cl)Cl
ACDLabs 12.01Clc1ccc(s1)c1nc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)ncc1Cl
CACTVS 3.385Clc1sc(cc1)c2nc(Nc3ccc(cc3)C(=O)N4CCC(CC4)N5CCCC5)ncc2Cl
FormulaC24 H25 Cl2 N5 O S
Name(4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain9cmz Chain B Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9cmz Crystal Structure of Cdk-related protein kinase 6 (PK6) from Plasmodium falciparum in complex with inhibitor KG2-051
Resolution2.45 Å
Binding residue
(original residue number in PDB)		Y13 I15 V23 A36 F99 Y101 C102 D103 I104 N108 F150
Binding residue
(residue number reindexed from 1)		Y10 I12 V20 A33 F87 Y89 C90 D91 I92 N96 F138
Annotation score1
Gene Ontology
Molecular Function
GO:0004674 protein serine/threonine kinase activity
GO:0004693 cyclin-dependent protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
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:9cmz, PDBe:9cmz, PDBj:9cmz
PDBsum9cmz
PubMed
UniProtQ8IDW1

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