› 2ajl

X-ray diffraction
2.5Å resolution

X-ray Structure of Novel Biaryl-Based Dipeptidyl peptidase IV inhibitor

Released:
DOI: 10.2210/pdb2ajl/pdb
PDB entry 2ajl coloured by chain, front view.
PDB entry 2ajl coloured by chain, side view.
PDB entry 2ajl coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery, SAR, and X-ray structure of novel biaryl-based dipeptidyl peptidase IV inhibitors.
Qiao L, Baumann CA, Crysler CS, Ninan NS, Abad MC, Spurlino JC, Desjarlais RL, Kervinen J, Neeper MP, Bayoumy SS, Williams R, Deckman IC, Dasgupta M, Reed RL, Huebert ND, Tomczuk BE, Moriarty KJ
Bioorg Med Chem Lett 16 123-8 (2006)
PMID: 16236500

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 domains:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-151015 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Dipeptidyl peptidase 4 Chains: I, J
Molecule details ›
Chains: I, J
Length: 728 amino acids
Theoretical weight: 84.46 KDa
Source organism: Homo sapiens
Expression system: Trichoplusia ni
UniProt:
  • Canonical: P27487 (Residues: 39-766; Coverage: 95%)
Gene names: ADCP2, CD26, DPP4
Sequence domains:
Structure domains:

Ligands and Environments

2 bound ligands:
Ligand NAG 14 x NAG
Ligand JNH 2 x JNH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: BRUKER
Spacegroup: P21
Unit cell:
a: 65.279Å b: 126.877Å c: 110.828Å
α: 90° β: 99.41° γ: 90°
R-values:
R R work R free
0.226 0.226 0.303
Expression system: Trichoplusia ni

Quick links

Citations

2 review citations

Nitrile-containing pharmaceuticals: efficacious roles of the nitrile pharmacophore.
Fleming et al. (2010)
1 more

3 mentions without citation

The overlap of small molecule and protein binding sites within families of protein structures.
Davis et al. (2010)
2 more