Structure of PDB 8bup Chain E Binding Site BS01

Receptor Information
>8bup 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 IDRWN
InChIInChI=1S/C22H32N6O/c1-5-18(13-29)25-22-26-20(19-21(27-22)28(14-24-19)15(2)3)23-11-7-10-17-9-6-8-16(4)12-17/h6,8-9,12,14-15,18,29H,5,7,10-11,13H2,1-4H3,(H2,23,25,26,27)/t18-/m1/s1
InChIKeyIAQVCGQJJMTIMM-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3cccc(c3)C
OpenEye OEToolkits 3.1.0.0CC[C@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCCCc3cccc(c3)C
CACTVS 3.385CC[C@H](CO)Nc1nc(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n1
CACTVS 3.385CC[CH](CO)Nc1nc(NCCCc2cccc(C)c2)c3ncn(C(C)C)c3n1
FormulaC22 H32 N6 O
Name(2~{R})-2-[[6-[3-(3-methylphenyl)propylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
ChEMBL
DrugBank
ZINC
PDB chain8bup 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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PDB8bup Structure of DDB1 bound to DS17-engaged CDK12-cyclin K
Resolution3.41 Å
Binding residue
(original residue number in PDB)		I733 F813 M816 L866
Binding residue
(residue number reindexed from 1)		I19 F99 M102 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:8bup, PDBe:8bup, PDBj:8bup
PDBsum8bup
PubMed37679459
UniProtQ9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)

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