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Crystal structure of SARS-CoV-2 main protease L50F/E166V mutant in complex with leritrelvir

This is a non-PDB format compatible entry.

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)	3C-like proteinase nsp5	polymer	306	33829.6	2	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	C, D (A, B)	(3~{S},3~{a}~{S},6~{a}~{R})-2-[(2~{S})-2-cyclohexyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]ethanoyl]-~{N}-[(2~{S})-4-(cyclopentylamino)-3,4-bis(oxidanylidene)-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide	non-polymer		639.7	2	Chemie (A1EN0) PubChem (167713195)
3	E, F (A, B)	water	water		18.0	101	Chemie (HOH)

Sequence modifications

A, B: 1 - 306 (UniProt: P0DTC1)

PDB	External Database	Details
Phe 50	Leu 3313	engineered mutation
Val 166	Glu 3429	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67659.2
Non-Polymers*	Number of molecules	2
	Total formula weight	1279.4
All*	Total formula weight	68938.6

*Water molecules are not included.