2XCF

Crystal structure of HCV NS3 protease with a boronate inhibitor

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	NS3 PROTEASE	polymer	198	20998.9	2	UniProt (C1KHN2) Pfam (PF02907) In PDB	HEPATITIS C VIRUS
2	C, D	NS4A	polymer	23	2394.0	2	UniProt (C9WU77) Pfam (PF01006) In PDB	HEPATITIS C VIRUS
3	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
4	A, C	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	A	CYCLOPENTYL N-[(2S)-1-[(2S,4R)-2-[[(4R)-8-HYDROXY-1,6,10-TRIOXA-5$L^{4}-BORASPIRO[4.5]DECAN-4-YL]CARBAMOYL]-4-ISOQUINOLIN-1-YLOXY-PYRROLIDIN-1-YL]-3,3-DIMETHYL-1-OXO-BUTAN-2-YL]CARBAMATE	non-polymer		639.5	1	Chemie (BBQ)
6		water	water		18.0	115	Chemie (HOH)

Sequence modifications

A, B: 1 - 180 (UniProt: C1KHN2)

PDB	External Database	Details
Ala -9	-	expression tag
Ser -8	-	expression tag
Met -7	-	expression tag
Thr -6	-	expression tag
Gly -5	-	expression tag
Gly -4	-	expression tag
Gln -3	-	expression tag
Gln -2	-	expression tag
Met -1	-	expression tag
Gly 0	-	expression tag
Gly 181	-	expression tag
Ser 182	-	expression tag
His 183	-	expression tag
His 184	-	expression tag
His 185	-	expression tag
His 186	-	expression tag
His 187	-	expression tag
His 188	-	expression tag
Thr 40	Ala 40	conflict
Ala 139	Ser 139	engineered mutation
Leu 153	Ile 153	conflict

C, D: 21 - 39 (UniProt: C9WU77)

PDB	External Database	Details
Lys 19	-	expression tag
Lys 20	-	expression tag
Lys 40	-	expression tag
Lys 41	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	4
	Total formula weight	46786.0
Non-Polymers*	Number of molecules	5
	Total formula weight	819.0
All*	Total formula weight	47604.9

*Water molecules are not included.