Structure of PDB 8bu3 Chain H Binding Site BS01

Receptor Information
>8bu3 Chain H (length=330) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TESDWGKRCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDNEK
EGFPITAIREIKILRQLIHRSVVNMKEIVTDKQDALDFKKDKGAFYLVFE
YMDHDLMGLLESGLVHFSEDHIKSFMKQLMEGLEYCHKKNFLHRDIKCSN
ILLNNSGQIKLADFGLARLYNSEESRPYTNKVITLWYRPPELLLGEERYT
PAIDVWSCGCILGELFTKKPIFQANLELAQLELISRLCGSPCPAVWPDVI
RLPYFNTMKPKKQYRRRLREEFSFIPSAALDLLDHMLTLDPSKRCTAEQT
LQSDFLKDVELSKMAPPDLPHWQDCHELWS
Ligand information
Ligand IDRSI
InChIInChI=1S/C24H27N7O/c1-17(2)31-16-27-21-22(28-24(29-23(21)31)30-11-13-32-14-12-30)26-15-18-6-8-19(9-7-18)20-5-3-4-10-25-20/h3-10,16-17H,11-15H2,1-2H3,(H,26,28,29)
InChIKeyLQFDMFLOSFCOEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(nc12)N5CCOCC5
OpenEye OEToolkits 3.1.0.0CC(C)n1cnc2c1nc(nc2NCc3ccc(cc3)c4ccccn4)N5CCOCC5
FormulaC24 H27 N7 O
Name2-morpholin-4-yl-9-propan-2-yl-~{N}-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine
ChEMBL
DrugBank
ZINC
PDB chain8bu3 Chain H Residue 1101 [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]
PDB8bu3 Structure of DDB1 bound to DS06-engaged CDK12-cyclin K
Resolution3.42 Å
Binding residue
(original residue number in PDB)		I733 A754 K756 F813 Y815 M816 D817 H818 L866
Binding residue
(residue number reindexed from 1)		I19 A40 K42 F99 Y101 M102 D103 H104 L152
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:8bu3, PDBe:8bu3, PDBj:8bu3
PDBsum8bu3
PubMed37679459
UniProtQ9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)

[Back to BioLiP]