2XNI

Protein-ligand complex of a novel macrocyclic HCV NS3 protease inhibitor derived from amino cyclic boronates

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 (C1KHZ7) Pfam (PF02907) UniProt (by SIFTS) (P27958)	HEPATITIS C VIRUS
2	C, D (C, D)	NS4A COFACTOR	polymer	23	2394.0	2	UniProt (C9WU77) Pfam (PF01006)	HEPATITIS C VIRUS
3	E (A)	(1-{[(10-tert-butyl-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19,23,23a-tetradecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosin-7(3H)-yl)carbonyl]amino}-3-hydroxypropyl)(trihydroxy)borate(1-)	non-polymer		663.6	1	Chemie (TR8)
4	F, H (A, B)	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	G, I (A, C)	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
6	J, K, L, M (A, B, C, D)	water	water		18.0	62	Chemie (HOH)

Sequence modifications

A, B: 1 - 180 (UniProt: C1KHZ7)

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
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	46818.0
Non-Polymers*	Number of molecules	5
	Total formula weight	843.0
All*	Total formula weight	47661.0

*Water molecules are not included.