9ATA

Crystal structure of MERS 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor

This is a non-PDB format compatible entry.

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 nsp5	polymer	313	34314.2	2	UniProt (K9N638) Pfam (PF05409) UniProt (by SIFTS) (K9N7C7)	Middle East respiratory syndrome-related coronavirus	3CL-PRO,3CLp,nsp5
2	C, E (A, B)	(1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		596.7	2	Chemie (A1AGG)
3	D, F (A, B)	(1R,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		596.7	2	Chemie (A1AGH)
4	G, H (A, B)	water	water		18.0	519	Chemie (HOH)

Sequence modifications

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

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	2386.8
All*	Total formula weight	71015.3

*Water molecules are not included.