9AT5

Crystal structure of SARS-CoV-2 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor

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	3C-like proteinase nsp5	polymer	308	33921.6	2	UniProt (P0DTD1) In PDB	Severe acute respiratory syndrome coronavirus 2	3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase
2	A, B	(1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		624.7	2	Chemie (A1AGO)
3	A, B	(1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		624.7	2	Chemie (A1AGP)
4	B	TETRAETHYLENE GLYCOL	non-polymer		194.2	1	Chemie (PG4)
5		water	water		18.0	522	Chemie (HOH)

Sequence modifications

A, B: 1 - 304 (UniProt: P0DTD1)

PDB	External Database	Details
Ser -3	-	expression tag
Asn -2	-	expression tag
Ile -1	-	expression tag
Gly 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	67843.3
Non-Polymers*	Number of molecules	5
	Total formula weight	2693.0
All*	Total formula weight	70536.3

*Water molecules are not included.