› 7nwk

X-ray diffraction
2.81Å resolution

Crystal structure of CDK9-Cyclin T1 bound by compound 6

Released:
DOI: 10.2210/pdb7nwk/pdb
Model geometry
Fit model/data
PDB entry 7nwk coloured by chain, front view.
PDB entry 7nwk coloured by chain, side view.
PDB entry 7nwk coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of a Series of 7-Azaindoles as Potent and Highly Selective CDK9 Inhibitors for Transient Target Engagement.
Barlaam B, De Savi C, Dishington A, Drew L, Ferguson AD, Ferguson D, Gu C, Hande S, Hassall L, Hawkins J, Hird AW, Holmes J, Lamb ML, Lister AS, McGuire TM, Moore JE, O'Connell N, Patel A, Pike KG, Sarkar U, Shao W, Stead D, Varnes JG, Vasbinder MM, Wang L, Wu L, Xue L, Yang B, Yao T
J Med Chem 64 15189-15213 (2021)
PMID: 34647738

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:
Biological process:
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-130021 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Cyclin-dependent kinase 9 Chain: A
Molecule details ›
Chain: A
Length: 330 amino acids
Theoretical weight: 38.03 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P50750 (Residues: 1-330; Coverage: 89%)
Gene names: CDC2L4, CDK9, TAK
Sequence domains: Protein kinase domain
Cyclin-T1 Chain: B
Molecule details ›
Chain: B
Length: 258 amino acids
Theoretical weight: 29.97 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: O60563 (Residues: 2-259; Coverage: 36%)
Gene name: CCNT1
Sequence domains:

Ligands and Environments

1 bound ligand:
Ligand UT5 1 x UT5
1 modified residue:
Ligand TPO 1 x TPO

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: APS BEAMLINE 17-ID
Spacegroup: R3
Unit cell:
a: 172.88Å b: 172.88Å c: 98.31Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.182 0.18 0.205
Expression system: Spodoptera frugiperda

Quick links

Citations

3 citation in other articles

PLATO: A Predictive Drug Discovery Web Platform for Efficient Target Fishing and Bioactivity Profiling of Small Molecules.
Ciriaco et al. (2022)
2 more

2 mentions without citation

CDK9 inhibitors in cancer research.
Huang et al. (2022)
1 more