› 6x4o

X-ray diffraction
1.5Å resolution

Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21)

Released:
DOI: 10.2210/pdb6x4o/pdb
PDB entry 6x4o coloured by chain, front view.
PDB entry 6x4o coloured by chain, side view.
PDB entry 6x4o 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 UO7 1 x UO7
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ALS BEAMLINE 5.0.2
Spacegroup: P212121
Unit cell:
a: 43.216Å b: 51.893Å c: 89.26Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.179 0.178 0.198
Expression system: Escherichia coli

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Citations

1 review citation

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