› 3oc0

X-ray diffraction
2.7Å resolution

Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-ylamine

Released:
DOI: 10.2210/pdb3oc0/pdb
PDB entry 3oc0 coloured by chain, front view.
PDB entry 3oc0 coloured by chain, side view.
PDB entry 3oc0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Discovery of carmegliptin: a potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Mattei P, Boehringer M, Di Giorgio P, Fischer H, Hennig M, Huwyler J, Koçer B, Kuhn B, Loeffler BM, Macdonald A, Narquizian R, Rauber E, Sebokova E, Sprecher U
Bioorg Med Chem Lett 20 1109-13 (2010)
PMID: 20031405

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
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
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 B2Q 2 x B2Q
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: SLS BEAMLINE X10SA
Spacegroup: P212121
Unit cell:
a: 65.561Å b: 68.487Å c: 421.411Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.236 0.236 0.286

Quick links

Citations

3 review citations

An overview of the synthetic routes to the best selling drugs containing 6-membered heterocycles.
Baumann et al. (2013)
2 more