8HHT

Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	3C-like proteinase nsp5	polymer	306	33825.5	1	UniProt (P0DTC1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2	3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase
2	B (A)	~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide	non-polymer		395.5	1	Chemie (LV0)
3	C, D (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	2	Chemie (DMS)
4	E (A)	water	water		18.0	199	Chemie (HOH)

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	33825.5
Non-Polymers*	Number of molecules	3
	Total formula weight	551.7
All*	Total formula weight	34377.3

*Water molecules are not included.