31GI

Crystal structure of SARS-CoV-2 main protease (MPro) inactive mutant C145A in complex with nsp4/5-derived peptide (Dabcyl-KTSAVLQSGFRKME-Edans)

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 nsp5	polymer	308	33995.8	2	UniProt (P0DTD1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2	3CL-PRO,3CLp,Main protease,Mpro,Non-structural protein 5,nsp5,SARS coronavirus main proteinase
2	C, D (C, D)	Replicase polyprotein 1a	polymer	14	1584.9	2	UniProt (P0DTC1)	Severe acute respiratory syndrome coronavirus 2	pp1a,ORF1a polyprotein
3	E, F, G (A, B, C)	water	water		18.0	455	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Met -1	-	initiating methionine
Ala 0	-	expression tag
Ala 145	Cys 3408	engineered mutation

C, D: 4 - 15 (UniProt: P0DTC1)

PDB	External Database	Details
Lys 3	-	expression tag
Glu 16	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	71161.2
All*	Total formula weight	71161.2

*Water molecules are not included.