Development of a novel tricyclic class of potent and selective fixa inhibitors

Structure

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

Ligands and binding sites

• 5NY · 2-chloranyl-~{N}-[(7~{S})-2-methyl-7-phenyl-10-(1~{H}-1,2,3,4-tetrazol-5-yl)-8,9-dihydro-6~{H}-pyrido[1,2-a]indol-7-yl]-4-(1,2,4-triazol-4-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

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

Interfaces

1 interface between chains.

• A–B · 816 Ų buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 7 disulfide (disulfide).

Compared structures

• 5EGM · Development of a novel tricyclic class of potent and selective FIXa inhibitors · 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 5EGM · PDBe 5EGM · UniProt P00740