5xqx

X-ray diffraction
2.3Å resolution

Human CDK8-CYCC in complex with compound 4: N-methyl-4-(4-pyridyl)-1H-pyrrole-2-carboxamide

Released:
Source organism: Homo sapiens
Primary publication:
Discovery of potent and selective CDK8 inhibitors through FBDD approach.
Bioorg Med Chem Lett 27 4488-4492 (2017)
PMID: 28802632

Function and Biology Details

Reactions catalysed:
ATP + a protein = ADP + a phosphoprotein
ATP + [DNA-directed RNA polymerase] = ADP + [DNA-directed RNA polymerase] phosphate
Biochemical function:
Cellular component:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-150300 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Cyclin-dependent kinase 8 Chain: A
Molecule details ›
Chain: A
Length: 380 amino acids
Theoretical weight: 44.27 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
UniProt:
  • Canonical: P49336 (Residues: 1-371; Coverage: 80%)
Gene name: CDK8
Sequence domains: Protein kinase domain
Structure domains:
Cyclin-C Chain: B
Molecule details ›
Chain: B
Length: 263 amino acids
Theoretical weight: 31.21 KDa
Source organism: Homo sapiens
Expression system: unidentified baculovirus
UniProt:
  • Canonical: P24863 (Residues: 2-264; Coverage: 93%)
Gene name: CCNC
Sequence domains:
Structure domains: Cyclin-like

Ligands and Environments

2 bound ligands:
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SSRF BEAMLINE BL17U1
Spacegroup: P212121
Unit cell:
a: 69.973Å b: 73.966Å c: 168.483Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.19 0.188 0.222
Expression system: unidentified baculovirus