Structure of PDB 8buq Chain E Binding Site BS01

Receptor Information
>8buq Chain E (length=313) 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
LQSDFLKDVELSK
Ligand information
Ligand IDRQ9
InChIInChI=1S/C22H27ClN8O/c1-4-16(12-32)26-22-27-20(19-21(28-22)30(13-25-19)14(2)3)24-11-17-8-9-31(29-17)18-7-5-6-15(23)10-18/h5-10,13-14,16,32H,4,11-12H2,1-3H3,(H2,24,26,27,28)/t16-/m1/s1
InChIKeyXQOCHZAMFJBROM-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl
CACTVS 3.385CC[CH](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1
CACTVS 3.385CC[C@H](CO)Nc1nc(NCc2ccn(n2)c3cccc(Cl)c3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccn(n3)c4cccc(c4)Cl
FormulaC22 H27 Cl N8 O
Name(2~{R})-2-[[6-[[1-(3-chlorophenyl)pyrazol-3-yl]methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8buq Chain E 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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PDB8buq Structure of DDB1 bound to Z11-engaged CDK12-cyclin K
Resolution3.2 Å
Binding residue
(original residue number in PDB)		I733 A754 K756 F813 E814 M816 D819 S863 L866
Binding residue
(residue number reindexed from 1)		I19 A40 K42 F99 E100 M102 D105 S149 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8buq, PDBe:8buq, PDBj:8buq
PDBsum8buq
PubMed37679459
UniProtQ9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)

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