7CBT

The crystal structure of SARS-CoV-2 main protease in complex with GC376

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)	3C-like proteinase	polymer	333	36913.9	2	UniProt (P0DTD1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2 (2019-nCoV)	pp1ab,ORF1ab polyprotein,3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase,Replicase polyprotein 1ab
2	C, D (A, B)	(1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid	non-polymer		485.6	2	Chemie (K36)
3	E, F (A, B)	water	water		18.0	177	Chemie (HOH)

Sequence modifications

A, B: 1 - 306 (UniProt: P0DTD1)

PDB	External Database	Details
Met -26	-	initiating methionine
His -25	-	expression tag
His -24	-	expression tag
His -23	-	expression tag
His -22	-	expression tag
His -21	-	expression tag
His -20	-	expression tag
Gly -19	-	expression tag
Leu -18	-	expression tag
Asn -17	-	expression tag
Asp -16	-	expression tag
Ile -15	-	expression tag
Phe -14	-	expression tag
Glu -13	-	expression tag
Ala -12	-	expression tag
Gln -11	-	expression tag
Lys -10	-	expression tag
Ile -9	-	expression tag
Glu -8	-	expression tag
Trp -7	-	expression tag
His -6	-	expression tag
Glu -5	-	expression tag
Gly -4	-	expression tag
Gly -3	-	expression tag
Gly -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	73827.7
Non-Polymers*	Number of molecules	2
	Total formula weight	971.1
All*	Total formula weight	74798.8

*Water molecules are not included.