7K0H

1.70 A resolution structure of SARS-CoV 3CL protease in complex with a deuterated GC376 alpha-ketoamide analog (compound 5)

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Replicase polyprotein 1a	polymer	310	34460.3	2	UniProt (P0C6U8) Pfam (PF05409) In PDB	Human SARS coronavirus (SARS-CoV)	pp1a,ORF1a polyprotein
2	A	CHLORIDE ION	non-polymer		35.5	2	Chemie (CL)
3	A, B	N-{(2S,3R)-4-(benzylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-N~2~-[(benzyloxy)carbonyl]-L-leucinamide	non-polymer		538.6	2	Chemie (VR4)
4	B	TETRAETHYLENE GLYCOL	non-polymer		194.2	1	Chemie (PG4)
5		water	water		18.0	298	Chemie (HOH)

Sequence modifications

A, B: 1 - 303 (UniProt: P0C6U8)

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	68920.6
Non-Polymers*	Number of molecules	5
	Total formula weight	1342.4
All*	Total formula weight	70263.0

*Water molecules are not included.