2XCN

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 (A, B)	NS3 PROTEASE	polymer	198	21014.9	2	UniProt (Q91RS4) Pfam (PF02907)	HEPATITIS C VIRUS
2	C, D (C, D)	NS4A	polymer	23	2394.0	2	UniProt (C9WU77) Pfam (PF01006)	HEPATITIS C VIRUS	NON-STRUCTURAL PROTEIN 4A/B
3	E, H (A, B)	N-[(CYCLOPENTYLOXY)CARBONYL]-3-METHYL-L-VALYL-(4R)-N-{(1R)-3-HYDROXY-1-[HYDROXY(OXIDO)BORANYL]PROPYL}-4-(ISOQUINOLIN-1-YLOXY)-L-PROLINAMIDE	non-polymer		583.5	2	Chemie (C8D)
4	F, J (A, C)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
5	G, I (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
6	K, L, M, N (A, B, C, D)	water	water		18.0	54	Chemie (HOH)

Sequence modifications

A, B: 1 - 180 (UniProt: Q91RS4)

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
Ser 91	Ala 91	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	46818.0
Non-Polymers*	Number of molecules	6
	Total formula weight	1346.3
All*	Total formula weight	48164.3

*Water molecules are not included.