9NMF

SARS-CoV-2 3CLPro in complex with 8-(6-amino-3-pyridyl)-2-hydroxy-3-(4-isoquinolyl)-6-(trifluoromethyl)-1H-quinolin-4-one

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)	Glutathione S-transferase class-mu 26 kDa isozyme,Replicase polyprotein 1ab	polymer	549	62080.1	2	UniProt (P08515) UniProt (P0DTD1) Pfam (PF05409)	Severe acute respiratory syndrome coronavirus 2	GST 26,Sj26 antigen,SjGST,pp1ab,ORF1ab polyprotein
2	C, D (A, B)	(3P,8M)-8-(6-aminopyridin-3-yl)-2-hydroxy-3-(isoquinolin-4-yl)-6-(trifluoromethyl)quinolin-4(1H)-one	non-polymer		448.4	2	Chemie (A1BY4)
3	E, F (A, B)	water	water		18.0	591	Chemie (HOH)

Sequence modifications

A, B: -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, B: -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	2
	Total formula weight	124160.3
Non-Polymers*	Number of molecules	2
	Total formula weight	896.8
All*	Total formula weight	125057.0

*Water molecules are not included.