7LKU

1.65 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3b (deuterated analog of inhibitor 2a)

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	(1R,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid	non-polymer		531.7	1	Chemie (Y4D)
3	A	(1S,2S)-2-((S)-2-(((((1R,3s,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid	non-polymer		531.7	1	Chemie (Y5S)
4	B	(1R,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid	non-polymer		531.7	1	Chemie (Y8Y)
5	B	(1S,2S)-2-((S)-2-(((((1R,3r,5S)-bicyclo[3.3.1]nonan-3-yl)methoxy)carbonyl)amino)-4-methylpentanamido)-1-hydroxy-3-((S)-2-oxopyrrolidin-3-yl)propane-1-sulfonic acid	non-polymer		531.7	1	Chemie (Y91)
6		water	water		18.0	323	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	2126.7
All*	Total formula weight	70264.3

*Water molecules are not included.