7T3Y

Structure of MERS 3CL protease in complex with inhibitor 8c

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)	3C-like proteinase	polymer	313	34314.2	2	UniProt (K9N638) Pfam (PF05409)	Middle East respiratory syndrome-related coronavirus (isolate United Kingdom/H123990006/2012) (MERS-CoV Betacoronavirus England 1)	3CL-PRO,3CLp,nsp5
2	C, E (A, B)	(1R,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		588.7	2	Chemie (F5L)
3	D, F (A, B)	(1S,2S)-1-hydroxy-2-{[N-({[7-(2-methylpropanoyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		588.7	2	Chemie (F8C)
4	G, H (A, B)	water	water		18.0	189	Chemie (HOH)

Sequence modifications

A, B: 1 - 306 (UniProt: K9N638)

PDB	External Database	Details
Met -6	-	initiating methionine
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	2354.9
All*	Total formula weight	70983.3

*Water molecules are not included.