› 2wfj

X-ray diffraction
0.75Å resolution

Atomic resolution crystal structure of the PPIase domain of human cyclophilin G in complex with cyclosporin A.

Released:
DOI: 10.2210/pdb2wfj/pdb
PDB entry 2wfj coloured by chain, front view.
PDB entry 2wfj coloured by chain, side view.
PDB entry 2wfj coloured by chain, top view.
Source organisms:
Primary publication:
The thermodynamic influence of trapped water molecules on a protein-ligand interaction.
Stegmann CM, Seeliger D, Sheldrick GM, de Groot BL, Wahl MC
Angew Chem Int Ed Engl 48 5207-10 (2009)
PMID: 19499554

Function and Biology Details

Reaction catalysed: 
Peptidylproline (omega=180) = peptidylproline (omega=0)
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-163294 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Peptidyl-prolyl cis-trans isomerase G Chain: A
Molecule details ›
Chain: A
Length: 179 amino acids
Theoretical weight: 19.84 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13427 (Residues: 1-177; Coverage: 24%)
Gene name: PPIG
Sequence domains: Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD
Structure domains: Cyclophilin-like
CYCLOSPORIN A Chain: B
Molecule details ›
Chain: B
Length: 11 amino acids
Theoretical weight: 1.22 KDa
Source organism: Tolypocladium inflatum
Expression system: Not provided

Ligands and Environments

3 bound ligands:
Ligand EDO 1 x EDO
Ligand MG 2 x MG
Ligand CL 1 x CL
6 modified residues:
Ligand DAL 1 x DAL
Ligand MLE 4 x MLE
Ligand MVA 1 x MVA
Ligand BMT 1 x BMT
Ligand ABA 1 x ABA
Ligand SAR 1 x SAR

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 37.319Å b: 64.913Å c: 69.285Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.112 not available 0.129
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

2 review citations

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description.
Spyrakis et al. (2015)
1 more

5 mentions without citation

Structural and Functional Insights into Human Nuclear Cyclophilins.
Rajiv et al. (2018)
4 more