7M01

Structure of SARS-CoV-2 3CL protease in complex with inhibitor 14c

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	polymer	309	34068.8	2	UniProt (P0DTD1) Pfam (PF05409) In PDB	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)	3CL-PRO, 3CLp, Main protease, Mpro, Non-structural protein 5, nsp5, SARS coronavirus main proteinase
2	A, B	(1S,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid	non-polymer		617.7	2	Chemie (YKV)
3	A, B	(1R,2S)-2-((S)-2-((((S)-1-(4,4-difluorocyclohexyl)-2-phenylethoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid	non-polymer		617.7	2	Chemie (YKS)
4		water	water		18.0	293	Chemie (HOH)

Sequence modifications

A, B: 1 - 305 (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	68137.6
Non-Polymers*	Number of molecules	4
	Total formula weight	2470.8
All*	Total formula weight	70608.4

*Water molecules are not included.