Discovery of novel aminobenzisoxazole derivatives as orally available factor ixa inhibitors

Structure

x-ray diffraction · 2 distinct chains · 12% helix, 36% strand (DSSP).

Ligands and binding sites

• 7GQ · N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide · ligand · chains A
• NA · Sodium ion · metal · chains A
• NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · chains A

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 814 Ų buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 7 disulfide (disulfide).

Compared structures

• 5TNT · Discovery of novel aminobenzisoxazole derivatives as orally available factor IXa… · the same entry in another collection · chain A against A, TM-score 1.00
• P00740 · AlphaFold monomer V2.0 prediction for coagulation factor IX (P00740) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P00740
• Elsewhere: RCSB PDB 5TNT · PDBe 5TNT · UniProt P00740