› 3ntp

X-ray diffraction
1.76Å resolution

Human Pin1 complexed with reduced amide inhibitor

Released:
DOI: 10.2210/pdb3ntp/pdb
PDB entry 3ntp coloured by chain, front view.
PDB entry 3ntp coloured by chain, side view.
PDB entry 3ntp coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
A reduced-amide inhibitor of Pin1 binds in a conformation resembling a twisted-amide transition state.
Xu GG, Zhang Y, Mercedes-Camacho AY, Etzkorn FA
Biochemistry 50 9545-50 (2011)
PMID: 21980916

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-171737 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Chain: A
Molecule details ›
Chain: A
Length: 167 amino acids
Theoretical weight: 18.52 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli
UniProt:
  • Canonical: Q13526 (Residues: 1-163; Coverage: 100%)
Gene name: PIN1
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand RZD 1 x RZD
Ligand PE8 1 x PE8
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 14-BM-C
Spacegroup: P3121
Unit cell:
a: 68.847Å b: 68.847Å c: 79.782Å
α: 90° β: 90° γ: 120°
R-values:
R R work R free
0.233 0.231 0.266
Expression system: Escherichia coli

Quick links

Citations

2 review citations

Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds.
Dunyak et al. (2016)
1 more

7 mentions without citation

Complete protein characterization using top-down mass spectrometry and ultraviolet photodissociation.
Shaw et al. (2013)
6 more