8E6B

Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B (A, B)	Orf1a protein	polymer	313	34314.2	2	UniProt (A0A1L2E0X0) Pfam (PF05409) UniProt (by SIFTS) (K9N7C7)	Middle East respiratory syndrome-related coronavirus
2	C, E (A, B)	N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide	non-polymer		575.7	2	Chemie (URR)
3	D, F (A, B)	(2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		575.7	2	Chemie (UO9)
4	G, H (A, B)	water	water		18.0	311	Chemie (HOH)

Sequence modifications

A, B: 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	2
	Total formula weight	68628.5
Non-Polymers*	Number of molecules	4
	Total formula weight	2302.8
All*	Total formula weight	70931.3

*Water molecules are not included.