5QC4

Crystal structure of human Cathepsin-S with bound ligand

Replaces:  3KWN

Summary for 5QC4

• Entry DOI: 10.2210/pdb5qc4/pdb
• Group deposition: Ligand binding to Cathepsin S (G_1002040)
• Descriptor: Cathepsin S, 2-[5-[5-ethanoyl-1-[(2~{R})-2-oxidanyl-3-[4-(2-oxidanylpropan-2-yl)piperidin-1-yl]propyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]sulfanyl-1-pyrrolidin-1-yl-ethanone (3 entities in total)
• Functional Keywords: d3r, cathepsin s, ligand docking, hydrolase
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 2
• Total formula weight: 50336.51

Authors

Bembenek, S.D.,Ameriks, M.K.,Mirzadegan, T.,Yang, H.,Shao, C.,Burley, S.K. (deposition date: 2017-08-04, release date: 2017-12-20, Last modification date: 2024-11-13)

Primary citation

Wiener, D.K.,Lee-Dutra, A.,Bembenek, S.,Nguyen, S.,Thurmond, R.L.,Sun, S.,Karlsson, L.,Grice, C.A.,Jones, T.K.,Edwards, J.P.
Thioether acetamides as P3 binding elements for tetrahydropyrido-pyrazole cathepsin S inhibitors.
Bioorg.Med.Chem.Lett., 20:2379-2382, 2010

PubMed Abstract: A series of tetrahydropyrido-pyrazole cathepsin S (CatS) inhibitors with thioether acetamide functional groups were prepared with the goal of improving upon the cellular activity of amidoethylthioethers. This Letter describes altered amide connectivity, in conjunction with changes to other binding elements, resulting in improved potency, as well as increased knowledge of the relationship between this chemotype and human CatS activity.

PubMed: 20188543
DOI: 10.1016/j.bmcl.2010.01.103

Experimental method

X-RAY DIFFRACTION (2 Å)