Thrombin in complex with an oxazolopyridine inhibitor 21

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 30% strand (DSSP).

Ligands and binding sites

• 382 · (R)-2-(2-(1H-1,2,4-triazol-1-yl)benzyl)-N-(2,2-difluoro-2-(piperidin-2-yl)ethyl)oxazolo[4,5-c]pyridin-4-amine · ligand · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 673 Ų buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide, 1 modified (disulfide, sulfation).

Compared structures

• 1ZGI · thrombin in complex with an oxazolopyridine inhibitor 21 · the same entry in another collection · chain A against A, TM-score 1.00
• P28511 · AlphaFold monomer V2.0 prediction for hirudin-3B' (P28511) · a predicted model of the same protein · chain B against A, TM-score 0.62

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 P00734
• Every structure of UniProt P28511
• Elsewhere: RCSB PDB 1ZGI · PDBe 1ZGI · UniProt P00734 · UniProt P28511