Structure of PDB 8k5r Chain A Binding Site BS01

Receptor Information
>8k5r Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YDDNECPFCDEVSKYEKLAKIEVFKARHRKTGQRVALKKVLMENEKEGFP
ITALREIKILQLLKHENVVNLIEICRTKASPKGSIYLVFDFCEHDLAGLL
SNVLVKFTLSEIKRVMQMLLNGLFYIHRNKILHRDMKAANVLITRDGVLK
LADFGLARAFSLSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGC
IMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELELVKGQ
KRKVKDRLAAYVRDPYALDLIDKLLVLDPAQRIDSEDALEHDFFWSDPMP
SDLKGM
Ligand information
Ligand IDVQE
InChIInChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3
InChIKeyVYKCLMALANGCDF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n3nccc3n1
CACTVS 3.385CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3n1
OpenEye OEToolkits 2.0.7CCC(CC)c1cc(n2c(n1)ccn2)N[C@H]3CC[C@@H](C3)N
OpenEye OEToolkits 2.0.7CCC(CC)c1cc(n2c(n1)ccn2)NC3CCC(C3)N
FormulaC16 H25 N5
Name(1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
ChEMBL
DrugBank
ZINC
PDB chain8k5r Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8k5r Discovery of KB-0742, a Potent, Selective, Orally Bioavailable Small Molecule Inhibitor of CDK9 for MYC-Dependent Cancers.
Resolution3.751 Å
Binding residue
(original residue number in PDB)		I25 A46 F103 F105 C106 E107 D109 L156
Binding residue
(residue number reindexed from 1)		I21 A36 F89 F91 C92 E93 D95 L142
Annotation score1
Enzymatic activity
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8k5r, PDBe:8k5r, PDBj:8k5r
PDBsum8k5r
PubMed37967851
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

[Back to BioLiP]