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

Structure

x-ray diffraction · 1 distinct chain · 16% helix, 37% strand (DSSP).

Ligands and binding sites

• B2Q · (2S,3R,11bR)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-amine · ligand · 2 copies · chains A, B
• NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 8 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2292 Ų buried · 35 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 10 disulfide, 8 glycan (disulfide, N-glycosylation).

Compared structures

• 3OC0 · Structure of human DPP-IV with HTS hit (2S,3S,11bS)-3-butyl-9,10-dimethoxy-1,3,4,6,7,11b-h… · the same entry in another collection · chain A against A, TM-score 1.00
• P27487 · AlphaFold monomer V2.0 prediction for dipeptidyl peptidase 4 (P27487) · a predicted model of the same protein · chain B against A, TM-score 1.00

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P27487
• Elsewhere: RCSB PDB 3OC0 · PDBe 3OC0 · UniProt P27487