7T3Z

Structure of MERS 3CL protease in complex with inhibitor 9c

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)	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[7-(phenylacetyl)-7-azaspiro[3.5]nonan-2-yl]oxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid	non-polymer		636.8	2	Chemie (FHS)
3	D, F (A, B)	(1R,2S)-2-{[N-({[(2r,4R)-7-acetyl-7-azaspiro[3.5]non-5-en-2-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		636.8	2	Chemie (FEY)
4	G, H (A, B)	water	water		18.0	342	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	2547.0
All*	Total formula weight	71175.5

*Water molecules are not included.