6W2A

1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Replicase polyprotein 1a	polymer	310	34460.3	2	UniProt (P0C6U8) Pfam (PF05409) In PDB	Human SARS coronavirus (SARS-CoV)	pp1a,ORF1a polyprotein
2	A, B	[4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate	non-polymer		527.6	2	Chemie (VDJ)
3	A, B	(1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		527.6	2	Chemie (QYS)
4		water	water		18.0	270	Chemie (HOH)

Sequence modifications

A, B: 1 - 303 (UniProt: P0C6U8)

PDB	External Database	Details
Met -6	-	expression tag
His -5	-	expression tag
His -4	-	expression tag
His -3	-	expression tag
His -2	-	expression tag
His -1	-	expression tag
His 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	68920.6
Non-Polymers*	Number of molecules	4
	Total formula weight	2110.3
All*	Total formula weight	71030.9

*Water molecules are not included.