7TQ8

Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 14d

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) (K9N7C7) In PDB	Middle East respiratory syndrome-related coronavirus
2	A	(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid	non-polymer		491.6	1	Chemie (IRK)
3	A	(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-{[N-({[(1R,2S)-2-propylcyclopropyl]methoxy}carbonyl)-L-leucyl]amino}propane-1-sulfonic acid	non-polymer		491.6	1	Chemie (IUB)
4	A	TETRAETHYLENE GLYCOL	non-polymer		194.2	1	Chemie (PG4)
5		water	water		18.0	226	Chemie (HOH)

Sequence modifications

A: 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	1
	Total formula weight	34314.2
Non-Polymers*	Number of molecules	3
	Total formula weight	1177.4
All*	Total formula weight	35491.7

*Water molecules are not included.