Structure of PDB 8bui Chain B Binding Site BS01

Receptor Information
>8bui Chain B (length=327) 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
LQSDFLKDVELSKMAPPDLPHWQDCHE
Ligand information
Ligand IDRV6
InChIInChI=1S/C23H27N7O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-10-8-16(9-11-18)19-7-5-6-12-24-19/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29)/t17-/m1/s1
InChIKeyCWYPIRLIVVXCBY-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@H](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(cc3)c4ccccn4
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3ccc(cc3)c4ccccn4
CACTVS 3.385CC[CH](CO)Nc1nc(Nc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
FormulaC23 H27 N7 O
Name(2~{R})-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol
ChEMBLCHEMBL518813
DrugBank
ZINCZINC000040393343
PDB chain8bui Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8bui Structure of DDB1 bound to DRF-053-engaged CDK12-cyclin K
Resolution3.5 Å
Binding residue
(original residue number in PDB)		A754 K756 F813 Y815 M816 D817 L866
Binding residue
(residue number reindexed from 1)		A40 K42 F99 Y101 M102 D103 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
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Biological Process
External links
PDB RCSB:8bui, PDBe:8bui, PDBj:8bui
PDBsum8bui
PubMed37679459
UniProtQ9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)

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