5WKK

1.55 A resolution structure of MERS 3CL protease in complex with inhibitor GC813

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A	Orf1a protein	polymer	313	34314.2	1	UniProt (A0A1L2E0X0) Pfam (PF05409) UniProt (by SIFTS) (K9N638) In PDB	Middle East respiratory syndrome-related coronavirus
2	A	TETRAETHYLENE GLYCOL	non-polymer		194.2	1	Chemie (PG4)
3	A	MAGNESIUM ION	non-polymer		24.3	1	Chemie (MG)
4	A	(1S,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		534.0	1	Chemie (AW4)
5	A	(1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		534.0	1	Chemie (B3G)
6		water	water		18.0	272	Chemie (HOH)

Sequence modifications

A: 1 - 306 (UniProt: A0A1L2E0X0)

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	1
	Total formula weight	34314.2
Non-Polymers*	Number of molecules	4
	Total formula weight	1286.6
All*	Total formula weight	35600.8

*Water molecules are not included.