8CZW

Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d

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	3CL-PRO, 3CLp, Main protease, Mpro, Non-structural protein 5, nsp5, SARS coronavirus main proteinase
2	A, B	[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate	non-polymer		532.7	2	Chemie (P8U)
3	A, B	[(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$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		532.7	2	Chemie (P8L)
4	B	TETRAETHYLENE GLYCOL	non-polymer		194.2	1	Chemie (PG4)
5		water	water		18.0	426	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	5
	Total formula weight	2324.9
All*	Total formula weight	70462.5

*Water molecules are not included.