8VQX

Structure of SARS-CoV-2 main protease with potent peptide aldehyde 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	3C-like proteinase nsp5	polymer	326	35994.9	1	UniProt (P0DTD1) Pfam (PF05409) In PDB	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2 2019-nCoV COVID-19 virus)	3CL-Pro, Main protease, Mpro, Non-structural protein 5
2	A	N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-1-(1H-indole-2-carbonyl)-4,4-dimethyl-L-prolinamide	non-polymer		426.5	1	Chemie (A1ADM)
3	A	SODIUM ION	non-polymer		23.0	1	Chemie (NA)
4	A	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
5	A	DI(HYDROXYETHYL)ETHER	non-polymer		106.1	1	Chemie (PEG)
6		water	water		18.0	308	Chemie (HOH)

Sequence modifications

A: -4 - 306 (UniProt: P0DTD1)

PDB	External Database	Details
Gly -8	-	expression tag
Pro -7	-	expression tag
Leu -6	-	expression tag
Gly -5	-	expression tag
Gly 307	-	expression tag
Pro 308	-	expression tag
Ser 309	-	expression tag
His 310	-	expression tag
His 311	-	expression tag
His 312	-	expression tag
His 313	-	expression tag
His 314	-	expression tag
His 315	-	expression tag
His 316	-	expression tag
His 317	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	35994.9
Non-Polymers*	Number of molecules	5
	Total formula weight	679.8
All*	Total formula weight	36674.6

*Water molecules are not included.