6UQD

Co-complex of S. pyogenes 10782 streptopain bound with a SuFEx-based optimized small molecule inhibitor

Summary for 6UQD

Entry DOI	10.2210/pdb6uqd/pdb
Descriptor	Streptopain, benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate (3 entities in total)
Functional Keywords	speb, streptopain, inhibitor, nitrile, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Streptococcus pyogenes
Total number of polymer chains	2
Total formula weight	84078.98
Authors	Wolan, D.W.,Woehl, J.L.,Kitamura, S. (deposition date: 2019-10-18, release date: 2020-08-26, Last modification date: 2023-10-11)
Primary citation	Kitamura, S.,Zheng, Q.,Woehl, J.L.,Solania, A.,Chen, E.,Dillon, N.,Hull, M.V.,Kotaniguchi, M.,Cappiello, J.R.,Kitamura, S.,Nizet, V.,Sharpless, K.B.,Wolan, D.W. Sulfur(VI) Fluoride Exchange (SuFEx)-Enabled High-Throughput Medicinal Chemistry. J.Am.Chem.Soc., 142:10899-10904, 2020 Cited by PubMed: 32479075 DOI: 10.1021/jacs.9b13652 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.02 Å)

Structure validation