Structure of PDB 6ckx Chain A Binding Site BS01

Receptor Information

>6ckx Chain A (length=293) Species: 9606 (Homo sapiens)

RCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDNEKEGFPITA
IREIKILRQLIHRSVVNMKEIVTDKGAFYLVFEYMDHDLMGLLESGLVHF
SEDHIKSFMKQLMEGLEYCHKKNFLHRDIKCSNILLNNSGQIKLADFGLA
RLYNSEESRPYTNKVITLWYRPPELLLGEERYTPAIDVWSCGCILGELFT
KKPIFQANLELAQLELISRLCGSPCPAVWPDVIKLPYFNTMKPKKQYRRR
LREEFSFIPSAALDLLDHMLTLDPSKRCTAEQTLQSDFLKDVE

Ligand information

• Ligand ID: MG
• InChI: InChI=1S/Mg/q+2
• InChIKey: JLVVSXFLKOJNIY-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mg+2]
  CACTVS 3.341: [Mg++]
• Formula: Mg
• Name: MAGNESIUM ION
• DrugBank: DB01378
• PDB chain: 6ckx Chain A Residue 1101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6ckx Discovery of 3-Benzyl-1-( trans-4-((5-cyanopyridin-2-yl)amino)cyclohexyl)-1-arylurea Derivatives as Novel and Selective Cyclin-Dependent Kinase 12 (CDK12) Inhibitors.
• Resolution: 2.8 Å
• Binding residue (original residue number in PDB): N864 D877
• Binding residue (residue number reindexed from 1): N133 D146
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D859 K861 N864 D877 S889 T898
• Catalytic site (residue number reindexed from 1): D128 K130 N133 D146 S158 T167
• 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:6ckx, PDBe:6ckx, PDBj:6ckx
• PDBsum: 6ckx
• PubMed: 30067358
• UniProt: Q9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)