9ATF

Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 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 (A)	3C-like proteinase nsp5	polymer	313	34314.2	1	UniProt (K9N638) Pfam (PF05409) UniProt (by SIFTS) (K9N7C7)	Middle East respiratory syndrome-related coronavirus	3CL-PRO,3CLp,nsp5
2	B (A)	(1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		624.7	1	Chemie (A1AGP)
3	C (A)	(1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		624.7	1	Chemie (A1AGO)
4	D (A)	water	water		18.0	202	Chemie (HOH)

Sequence modifications

A: 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	1
	Total formula weight	34314.2
Non-Polymers*	Number of molecules	2
	Total formula weight	1249.4
All*	Total formula weight	35563.6

*Water molecules are not included.