Structure of PDB 8buo Chain B Binding Site BS01

Receptor Information
>8buo Chain B (length=326) 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
LQSDFLKDVELSKMAPPDLPHWQDCH
Ligand information
Ligand IDRLC
InChIInChI=1S/C24H28FN7O/c1-4-17(13-33)29-24-30-22(21-23(31-24)32(14-28-21)15(2)3)27-12-16-8-9-18(19(25)11-16)20-7-5-6-10-26-20/h5-11,14-15,17,33H,4,12-13H2,1-3H3,(H2,27,29,30,31)/t17-/m1/s1
InChIKeyDZJLJYVQLLFULK-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4
OpenEye OEToolkits 2.0.7CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(c(c3)F)c4ccccn4
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccc(c(F)c2)c3ccccn3)c4ncn(C(C)C)c4n1
FormulaC24 H28 F N7 O
Name(2~{R})-2-[[6-[(3-fluoranyl-4-pyridin-2-yl-phenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8buo Chain B Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8buo Structure of DDB1 bound to DS17-engaged CDK12-cyclin K
Resolution3.58 Å
Binding residue
(original residue number in PDB)		I733 F813 E814 Y815 M816 D817 L866
Binding residue
(residue number reindexed from 1)		I19 F99 E100 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
View graph for
Biological Process
External links
PDB RCSB:8buo, PDBe:8buo, PDBj:8buo
PDBsum8buo
PubMed37679459
UniProtQ9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)

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