Structure of PDB 8bup Chain H Binding Site BS01

Receptor Information
>8bup Chain H (length=314) 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
LQSDFLKDVELSKM
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 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]
PDB8bup Structure of DDB1 bound to DS17-engaged CDK12-cyclin K
Resolution3.41 Å
Binding residue
(original residue number in PDB)		I733 V741 A754 F813 Y815 M816 L866
Binding residue
(residue number reindexed from 1)		I19 V27 A40 F99 Y101 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)

[Back to BioLiP]