› 6x3r

X-ray diffraction
1.8Å resolution

Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors

Released:
DOI: 10.2210/pdb6x3r/pdb
PDB entry 6x3r coloured by chain, front view.
PDB entry 6x3r coloured by chain, side view.
PDB entry 6x3r coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis.
Paulsen JL, Yu HS, Sindhikara D, Wang L, Appleby T, Villaseñor AG, Schmitz U, Shivakumar D
J Chem Inf Model 60 3489-3498 (2020)
PMID: 32539379

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 Chain: A
Molecule details ›
Chain: A
Length: 167 amino acids
Theoretical weight: 18.23 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: P62937 (Residues: 1-165; Coverage: 100%)
Gene names: CYPA, PPIA
Sequence domains: Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD

Ligands and Environments

1 bound ligand:
Ligand ZXX 1 x ZXX
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU MICROMAX-007 HF
Spacegroup: P212121
Unit cell:
a: 42.202Å b: 52.406Å c: 88.769Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.169 0.166 0.197
Expression system: Escherichia coli

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Citations

1 review citation

Non-Immunosuppressive Cyclophilin Inhibitors.
Schiene-Fischer et al. (2022)
6 other articles