9H79

Crystal structure of Thrombin in complex with a Chlorothiophene-based inhibitor, CP2, discovered by a novel rapid nanoscale library screening.

This is a non-PDB format compatible entry.

Summary for 9H79

• Entry DOI: 10.2210/pdb9h79/pdb
• Descriptor: Thrombin light chain, Prothrombin, ~{N}-[(3~{S})-4-[3-(2-azanyl-2-oxidanylidene-ethyl)sulfanylpropylamino]-3-[2-(3-chlorophenyl)ethanoylamino]-4-oxidanylidene-butyl]-5-chloranyl-thiophene-2-carboxamide, ... (6 entities in total)
• Functional Keywords: thrombin, protease, combinatorial design of nanoscale libraries, small molecules inhibitors, hydrolase
• Biological source: Homo sapiens (human); More
• Total number of polymer chains: 8
• Total formula weight: 144600.18

Authors

Chinellato, M.,Zsolt, B.,Angelini, A.,Heinis, C.,Cendron, L. (deposition date: 2024-10-27, release date: 2025-11-05)

• Primary citation: Zsolt, B.,Deng, X.,Zarda, A.,Menoud, G.,Will, E.,Nielsen, A.R.,Farrera-Soler, L.,Chinellato, M.,Cendron, L.,Angelini, A.,Heinis, C.; Small molecule ligand development by nanoscale library synthesis and functional screening of crude product; To Be Published,

Experimental method

X-RAY DIFFRACTION (3 Å)