6UQD

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

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Streptopain	polymer	380	41551.9	2	UniProt (P0C0J0)	Streptococcus pyogenes	Exotoxin type B,SPE B,Streptococcal cysteine proteinase,Streptococcus peptidase A,SPP
2	C, D (A, B)	benzyl [(1S)-2-(3-{[(4-carbamoylpiperidin-1-yl)(fluoro)oxo-lambda~6~-sulfanylidene]amino}phenyl)-1-cyanoethyl]carbamate	non-polymer		487.5	2	Chemie (QF4)
3	E, F (A, B)	water	water		18.0	385	Chemie (HOH)

Sequence modifications

A, B: 28 - 398 (UniProt: P0C0J0)

PDB	External Database	Details
Met 27	-	initiating methionine
Asn 154	Asp 154	conflict
Leu 399	-	expression tag
Glu 400	-	expression tag
His 401	-	expression tag
His 402	-	expression tag
His 403	-	expression tag
His 404	-	expression tag
His 405	-	expression tag
His 406	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	83103.9
Non-Polymers*	Number of molecules	2
	Total formula weight	975.1
All*	Total formula weight	84079.0

*Water molecules are not included.