8ULD

SARA CoV-2 3C-like protease in complex with GSK3487016A

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Replicase polyprotein 1a	polymer	325	36135.1	1	UniProt (P0C6U8) Pfam (PF05409) UniProt (by SIFTS) (P0C6X7)	Severe acute respiratory syndrome coronavirus
2	B (A)	N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide	non-polymer		655.8	1	Chemie (WYR)
3	C, D (A)	1,2-ETHANEDIOL	non-polymer		62.1	2	Chemie (EDO)
4	E (A)	water	water		18.0	112	Chemie (HOH)

Sequence modifications

A: 1 - 305 (UniProt: P0C6U8)

PDB	External Database	Details
Met -19	-	initiating methionine
Lys -18	-	expression tag
Lys -17	-	expression tag
Gly -16	-	expression tag
His -15	-	expression tag
His -14	-	expression tag
His -13	-	expression tag
His -12	-	expression tag
His -11	-	expression tag
His -10	-	expression tag
Gly -9	-	expression tag
Asp -8	-	expression tag
Tyr -7	-	expression tag
Lys -6	-	expression tag
Asp -5	-	expression tag
Asp -4	-	expression tag
Asp -3	-	expression tag
Asp -2	-	expression tag
Lys -1	-	expression tag
Gly 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	36135.1
Non-Polymers*	Number of molecules	3
	Total formula weight	779.9
All*	Total formula weight	36914.9

*Water molecules are not included.