9MCL

Crystal structure of SARS-Cov-2 main protease K90R 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	300	33233.9	2	UniProt (P0DTC1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV SARS-CoV-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)
3	E, F (A, B)	water	water		18.0	267	Chemie (HOH)

Sequence modifications

A, B: 3 - 302 (UniProt: P0DTC1)

PDB	External Database	Details
Arg 90	Lys 3353	engineered mutation

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	66467.8
Non-Polymers*	Number of molecules	2
	Total formula weight	1279.4
All*	Total formula weight	67747.2

*Water molecules are not included.