Thrombin in complex with an oxazolopyridine inhibitor 2

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 31% strand (DSSP).

Ligands and binding sites

• 501 · N7-butyl-N2-(5-chloro-2-methylphenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine · 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 · 670 Ų buried · 5 hydrogen bonds · protein-protein

Modifications

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

Compared structures

• 1ZGV · Thrombin in complex with an oxazolopyridine inhibitor 2 · the same entry in another collection · chain B against B, 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 0.57

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 1ZGV · PDBe 1ZGV · UniProt P00734 · UniProt P28511