Structure of PDB 8buj Chain B Binding Site BS01

Receptor Information

>8buj Chain B (length=327) Species: 9606 (Homo sapiens)

TESDWGKRCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDNEK
EGFPITAIREIKILRQLIHRSVVNMKEIVTDKQDALDFKKDKGAFYLVFE
YMDHDLMGLLESGLVHFSEDHIKSFMKQLMEGLEYCHKKNFLHRDIKCSN
ILLNNSGQIKLADFGLARLYNSEESRPYTNKVITLWYRPPELLLGEERYT
PAIDVWSCGCILGELFTKKPIFQANLELAQLELISRLCGSPCPAVWPDVI
RLPYFNTMKPKKQYRRRLREEFSFIPSAALDLLDHMLTLDPSKRCTAEQT
LQSDFLKDVELSKMAPPDLPHWQDCHE

Ligand information

• Ligand ID: RUW
• InChI: InChI=1S/C20H36N6O/c1-5-7-8-9-10-11-12-21-18-17-19(26(14-22-17)15(3)4)25-20(24-18)23-16(6-2)13-27/h14-16,27H,5-13H2,1-4H3,(H2,21,23,24,25)/t16-/m1/s1
• InChIKey: PBCJJKFPGZLSLZ-MRXNPFEDSA-N
• SMILES:
  CACTVS 3.385: CCCCCCCCNc1nc(N[CH](CC)CO)nc2n(cnc12)C(C)C
  CACTVS 3.385: CCCCCCCCNc1nc(N[C@H](CC)CO)nc2n(cnc12)C(C)C
  OpenEye OEToolkits 3.1.0.0: CCCCCCCCNc1c2c(nc(n1)N[C@H](CC)CO)n(cn2)C(C)C
  OpenEye OEToolkits 3.1.0.0: CCCCCCCCNc1c2c(nc(n1)NC(CC)CO)n(cn2)C(C)C
• Formula: C20 H36 N6 O
• Name: (2~{R})-2-[[6-(octylamino)-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
• PDB chain: 8buj Chain B Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8buj Structure of DDB1 bound to DS06-engaged CDK12-cyclin K
• Resolution: 3.62 Å
• Binding residue (original residue number in PDB): A754 K756 F813 Y815 M816 L866
• Binding residue (residue number reindexed from 1): A40 K42 F99 Y101 M102 L152
• Annotation score: 1

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

External links

• PDB: RCSB:8buj, PDBe:8buj, PDBj:8buj
• PDBsum: 8buj
• PubMed: 37679459
• UniProt: Q9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)