Structure of PDB 4nst Chain C Binding Site BS02

Receptor Information

>4nst Chain C (length=318) Species: 9606 (Homo sapiens)

SDWGKRCVDKFDIIGIIGEGTYGQVYKAKDKDTGELVALKKVRLDNEKEG
FPITAIREIKILRQLIHRSVVNMKEIVTDKGAFYLVFEYMDHDLMGLLES
GLVHFSEDHIKSFMKQLMEGLEYCHKKNFLHRDIKCSNILLNNSGQIKLA
DFGLARLYNSESRPYTNKVITLWYRPPELLLGEERYTPAIDVWSCGCILG
ELFTKKPIFQANLELAQLELISRLCGSPCPAVWPDVIKLPYFNTMKPKKQ
YRRRLREEFSFIPSAALDLLDHMLTLDPSKRCTAEQTLQSDFLKDVELSK
MAPPDLPHWQDCHELWSK

Ligand information

• Ligand ID: AF3
• InChI: InChI=1S/Al.3FH/h;3*1H/q+3;;;/p-3
• InChIKey: KLZUFWVZNOTSEM-UHFFFAOYSA-K
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: F[Al](F)F
• Formula: Al F3
• Name: ALUMINUM FLUORIDE
• PDB chain: 4nst Chain C Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nst The structure and substrate specificity of human Cdk12/Cyclin K.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): D859 K861 D877
• Binding residue (residue number reindexed from 1): D133 K135 D151
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D859 K861 S863 N864 D877 S889 T898
• Catalytic site (residue number reindexed from 1): D133 K135 S137 N138 D151 S162 T171
• 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:4nst, PDBe:4nst, PDBj:4nst
• PDBsum: 4nst
• PubMed: 24662513
• UniProt: Q9NYV4|CDK12_HUMAN Cyclin-dependent kinase 12 (Gene Name=CDK12)