6VH2

2.26 A resolution structure of MERS 3CL protease in complex with inhibitor 7i

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)	Orf1a protein	polymer	313	34314.2	2	UniProt (A0A1L2E0X0) Pfam (PF05409) UniProt (by SIFTS) (T2B9U0)	Middle East respiratory syndrome-related coronavirus
2	C, D (A, B)	4,4-difluorocyclohexyl [(2S)-3-cyclohexyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate	non-polymer		473.6	2	Chemie (QZ4)
3	E, F (A, B)	water	water		18.0	198	Chemie (HOH)

Sequence modifications

A, B: 1 - 306 (UniProt: A0A1L2E0X0)

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	2
	Total formula weight	947.1
All*	Total formula weight	69575.6

*Water molecules are not included.