› 4a5s

X-ray diffraction
1.62Å resolution

CRYSTAL STRUCTURE OF HUMAN DPP4 IN COMPLEX WITH A NOVAL HETEROCYCLIC DPP4 INHIBITOR

Released:
DOI: 10.2210/pdb4a5s/pdb
PDB entry 4a5s coloured by chain, front view.
PDB entry 4a5s coloured by chain, side view.
PDB entry 4a5s coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Novel heterocyclic DPP-4 inhibitors for the treatment of type 2 diabetes.
Sutton JM, Clark DE, Dunsdon SJ, Fenton G, Fillmore A, Harris NV, Higgs C, Hurley CA, Krintel SL, MacKenzie RE, Duttaroy A, Gangl E, Maniara W, Sedrani R, Namoto K, Ostermann N, Gerhartz B, Sirockin F, Trappe J, Hassiepen U, Baeschlin DK
Bioorg Med Chem Lett 22 1464-8 (2012)
PMID: 22177783

Function and Biology Details

Reaction catalysed: 
Release of an N-terminal dipeptide, Xaa-Yaa-|-Zaa-, from a polypeptide, preferentially when Yaa is Pro, provided Zaa is neither Pro nor hydroxyproline.
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151015 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecules (2 distinct):
Dipeptidyl peptidase 4 Chains: A, B
Molecule details ›
Chains: A, B
Length: 740 amino acids
Theoretical weight: 85.83 KDa
Source organism: Homo sapiens
Expression system: Spodoptera frugiperda
UniProt:
  • Canonical: P27487 (Residues: 39-766; Coverage: 95%)
Gene names: ADCP2, CD26, DPP4
Sequence domains:
Structure domains:

Ligands and Environments

Carbohydrate polymer : NEW Components: NAG, MAN
Carbohydrate polymer
3 bound ligands:
Ligand N7F 2 x N7F
Ligand NAG 12 x NAG
Ligand SO4 6 x SO4
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 97.183Å b: 121.424Å c: 190.699Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.164 0.164 0.179
Expression system: Spodoptera frugiperda

Quick links

Citations

5 review citations

Recent approaches to medicinal chemistry and therapeutic potential of dipeptidyl peptidase-4 (DPP-4) inhibitors.
Patel et al. (2014)
4 more

24 mentions without citation

Discovery of Food-Derived Dipeptidyl Peptidase IV Inhibitory Peptides: A Review.
Liu et al. (2019)
23 more