8DGY

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d (high resolution)

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	polymer	313	34314.2	1	UniProt (A0A1L2E0X0) Pfam (PF05409) UniProt (by SIFTS) (K9N7C7) In PDB	Middle East respiratory syndrome-related coronavirus
2	A	[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate	non-polymer		546.7	1	Chemie (S9U)
3	A	[(1~{R},2~{R})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$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		546.7	1	Chemie (SD6)
4		water	water		18.0	160	Chemie (HOH)

Sequence modifications

A: 1 - 306 (UniProt: A0A1L2E0X0)

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	1
	Total formula weight	34314.2
Non-Polymers*	Number of molecules	2
	Total formula weight	1093.4
All*	Total formula weight	35407.6

*Water molecules are not included.