› 1mik

X-ray diffraction
1.76Å resolution

THE ROLE OF WATER MOLECULES IN THE STRUCTURE-BASED DESIGN OF (5-HYDROXYNORVALINE)-2-CYCLOSPORIN: SYNTHESIS, BIOLOGICAL ACTIVITY, AND CRYSTALLOGRAPHIC ANALYSIS WITH CYCLOPHILIN A

Released:
DOI: 10.2210/pdb1mik/pdb
PDB entry 1mik coloured by chain, front view.
PDB entry 1mik coloured by chain, side view.
PDB entry 1mik coloured by chain, top view.
Source organisms:
Primary publication:
The role of water molecules in the structure-based design of (5-hydroxynorvaline)-2-cyclosporin: synthesis, biological activity, and crystallographic analysis with cyclophilin A.
Mikol V, Papageorgiou C, Borer X
J Med Chem 38 3361-7 (1995)
PMID: 7650689

Function and Biology Details

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

Structure analysis Details

Assembly composition:
hetero dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-158786 (preferred)
Entry contents:
2 distinct polypeptide molecules
Macromolecules (2 distinct):
Peptidyl-prolyl cis-trans isomerase A Chain: A
Molecule details ›
Chain: A
Length: 165 amino acids
Theoretical weight: 18.04 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
Structure domains: Cyclophilin-like
CYCLOSPORIN A Chain: B
Molecule details ›
Chain: B
Length: 11 amino acids
Theoretical weight: 1.25 KDa
Source organism: Tolypocladium inflatum
Expression system: Not provided

Ligands and Environments

No bound ligands
6 modified residues:
Ligand DAL 1 x DAL
Ligand MLE 4 x MLE
Ligand MVA 1 x MVA
Ligand BMT 1 x BMT
Ligand AA4 1 x AA4
Ligand SAR 1 x SAR

Experiments and Validation Details

Entry percentile scores
Spacegroup: P212121
Unit cell:
a: 36.439Å b: 61.32Å c: 72.575Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.175 0.175 not available
Expression systems:
  • Escherichia coli
  • Not provided

Quick links

Citations

7 review citations

Thermodynamics of drug-DNA interactions.
Haq I. (2002)
6 more

1 mention without citation

Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.
Jain et al. (2019)