9NMD

SARS-CoV-2 3CLPro in complex with 3-(6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl)propanenitrile

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 (A)	Glutathione S-transferase class-mu 26 kDa isozyme,Replicase polyprotein 1ab	polymer	549	62080.1	1	UniProt (P08515) UniProt (P0DTD1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2	GST 26,Sj26 antigen,SjGST,pp1ab,ORF1ab polyprotein
2	B (A)	3-[(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl]propanenitrile	non-polymer		420.3	1	Chemie (A1BY1)
3	C (A)	water	water		18.0	26	Chemie (HOH)

Sequence modifications

A: -234 - -17 (UniProt: P08515)

PDB	External Database	Details
Ser -16	-	linker
Asp -15	-	linker
Leu -14	-	linker
Glu -13	-	linker
Val -12	-	linker
Leu -11	-	linker
Phe -10	-	linker
Gln -9	-	linker
Gly -8	-	linker
Pro -7	-	linker
Leu -6	-	linker
Gly -5	-	linker

A: -4 - 306 (UniProt: P0DTD1)

PDB	External Database	Details
Gly 307	-	expression tag
Pro 308	-	expression tag
His 309	-	expression tag
His 310	-	expression tag
His 311	-	expression tag
His 312	-	expression tag
His 313	-	expression tag
His 314	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	62080.1
Non-Polymers*	Number of molecules	1
	Total formula weight	420.3
All*	Total formula weight	62500.4

*Water molecules are not included.