8WZQ

Crystal structure of SARS-Cov-2 main protease V186F mutant in complex with CCF0058981

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	3C-like proteinase nsp5	polymer	303	33525.2	2	UniProt (P0DTD1) Pfam (PF05409) In PDB	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	A, B	2-(benzotriazol-1-yl)-~{N}-[(3-chlorophenyl)methyl]-~{N}-[4-(1~{H}-imidazol-5-yl)phenyl]ethanamide	non-polymer		442.9	2	Chemie (XIU)
3		water	water		18.0	334	Chemie (HOH)

Sequence modifications

A, B: 3 - 305 (UniProt: P0DTD1)

PDB	External Database	Details
Phe 186	Val 3449	engineered mutation
Ala 222	Arg 3485	conflict
Arg 223	Phe 3486	conflict

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67050.5
Non-Polymers*	Number of molecules	2
	Total formula weight	885.8
All*	Total formula weight	67936.3

*Water molecules are not included.