2XNI

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

エンティティ

Entity ID	鎖名	説明	種類	鎖長	化学式量	分子数	データベース名(アクセス番号)	由来する生物種	エンティティの一般名
1	A, B	NS3 PROTEASE	polymer	198	21014.9	2	UniProt (C1KHZ7) Pfam (PF02907) UniProt (by SIFTS) (P27958) In PDB	HEPATITIS C VIRUS
2	C, D	NS4A COFACTOR	polymer	23	2394.0	2	UniProt (C9WU77) Pfam (PF01006) In PDB	HEPATITIS C VIRUS
3	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	A, B	ZINC ION	non-polymer		65.4	2	Chemie (ZN)
5	A, C	MAGNESIUM ION	non-polymer		24.3	2	Chemie (MG)
6		water	water		18.0	62	Chemie (HOH)

配列変更

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

PDB	外部データベース	詳細
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	外部データベース	詳細
Lys 19	-	expression tag
Lys 20	-	expression tag
Lys 40	-	expression tag
Lys 41	-	expression tag

非対称単位の内容

タンパク質・ 核酸鎖	鎖の数	4
	化学式量合計	46818.0
タンパク質・ 核酸・ 糖鎖以外*	分子数	5
	化学式量合計	843.0
全て*	化学式量合計	47661.0

*水分子は含んでいません