9ATI

Crystal structure of MERS 3CL protease in complex with a racemic bicyclo[2.2.1]heptenyl-methyl 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	3C-like proteinase nsp5	polymer	313	34314.2	1	UniProt (K9N638) Pfam (PF05409) In PDB	Middle East respiratory syndrome-related coronavirus	3CL-PRO,3CLp,nsp5
2	A	(1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		598.7	1	Chemie (A1AGV)
3	A	(1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		598.7	1	Chemie (A1AGU)
4		water	water		18.0	218	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	1197.4
All*	Total formula weight	35511.7

*Water molecules are not included.