9KGJ

Discovery of an orally bioavailable reversible covalent SARS-CoV-2 Mpro inhibitor with pan-coronavirus activity

This is a non-PDB format compatible entry.

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	311	34237.0	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)	(S)-3-((S)-3-cyclobutyl-2-((R)-2-cyclopentyl-N-methyl-2-pivalamidoacetamido)propanamido)-N-cyclopropyl-2-oxo-4-((S)-2-oxopiperidin-3-yl)butanamide	polymer	4	534.7	2		synthetic construct
3	E, F (C, D)	cyclopropylcarbamic acid	non-polymer		101.1	2	Chemie (A1L7M)
4	G, H, I, J (A, B, C, D)	water	water		18.0	402	Chemie (HOH)

Sequence modifications

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

PDB	External Database	Details
Gly -4	-	expression tag
Pro -3	-	expression tag
Leu -2	-	expression tag
Gly -1	-	expression tag
Ser 0	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	69543.4
Non-Polymers*	Number of molecules	2
	Total formula weight	202.2
All*	Total formula weight	69745.6

*Water molecules are not included.