› 1rwq

X-ray diffraction
2.2Å resolution

Human Dipeptidyl peptidase IV in complex with 5-aminomethyl-6-(2,4-dichloro-phenyl)-2-(3,5-dimethoxy-phenyl)-pyrimidin-4-ylamine

Released:
DOI: 10.2210/pdb1rwq/pdb
PDB entry 1rwq coloured by chain, front view.
PDB entry 1rwq coloured by chain, side view.
PDB entry 1rwq coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Aminomethylpyrimidines as novel DPP-IV inhibitors: a 10(5)-fold activity increase by optimization of aromatic substituents.
Peters JU, Weber S, Kritter S, Weiss P, Wallier A, Boehringer M, Hennig M, Kuhn B, Loeffler BM
Bioorg Med Chem Lett 14 1491-3 (2004)
PMID: 15006388

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: A, B
Molecule details ›
Chains: A, B
Length: 728 amino acids
Theoretical weight: 84.46 KDa
Source organism: Homo sapiens
Expression system: Komagataella pastoris
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 8 x NAG
Ligand 5AP 2 x 5AP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X06SA
Spacegroup: P212121
Unit cell:
a: 65.676Å b: 69.141Å c: 422.559Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.24 0.239 0.29
Expression system: Komagataella pastoris

Quick links

Citations

4 review citations

A medicinal chemist's guide to molecular interactions.
Bissantz et al. (2010)
3 more

6 mentions without citation

Rationalizing tight ligand binding through cooperative interaction networks.
Kuhn et al. (2011)
5 more