› 5t9u

X-ray diffraction
2.3Å resolution

Discovery of a Potent Cyclophilin Inhibitor (Compound 3) based on Structural Simplification of Sanglifehrin A

Released:
DOI: 10.2210/pdb5t9u/pdb
PDB entry 5t9u coloured by chain, front view.
PDB entry 5t9u coloured by chain, side view.
PDB entry 5t9u coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of Potent Cyclophilin Inhibitors Based on the Structural Simplification of Sanglifehrin A.
Steadman VA, Pettit SB, Poullennec KG, Lazarides L, Keats AJ, Dean DK, Stanway SJ, Austin CA, Sanvoisin JA, Watt GM, Fliri HG, Liclican AC, Jin D, Wong MH, Leavitt SA, Lee YJ, Tian Y, Frey CR, Appleby TC, Schmitz U, Jansa P, Mackman RL, Schultz BE
J Med Chem 60 1000-1017 (2017)
PMID: 28075591

Function and Biology Details

Reaction catalysed: 
Peptidylproline (omega=180) = peptidylproline (omega=0)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-158766 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase A Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 164 amino acids
Theoretical weight: 17.91 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P62937 (Residues: 1-164; Coverage: 99%)
Gene names: CYPA, PPIA
Sequence domains: Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD
Structure domains: Cyclophilin-like

Ligands and Environments

1 bound ligand:
Ligand 7HG 4 x 7HG
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P3221
Unit cell:
a: 137.973Å b: 137.973Å c: 125.786Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.166 0.165 0.192
Expression system: Escherichia coli

Quick links

Citations

3 review citations

Non-Immunosuppressive Cyclophilin Inhibitors.
Schiene-Fischer et al. (2022)
2 more

1 mention without citation

New targets for HIV drug discovery.
Puhl et al. (2019)