VANIPREVIR (MK-7009) IS A MACROCYCLIC, PEPTIDOMIMETIC HCV NS3/4A PROTEASE INHIBITOR FROM MERCK. THE ...VANIPREVIR (MK-7009) IS A MACROCYCLIC, PEPTIDOMIMETIC HCV NS3/4A PROTEASE INHIBITOR FROM MERCK. THE DRUG MIMICS THE PEPTIDE BACKBONE OF PROTEINS, ALTHOUGH THE DRUG MOIETIES CANNOT BE SEQUENCED USING AMINO ACID NOMENCLATURE.
配列の詳細
THE COFACTOR 4A RESIDUES 990-1000 (GLY SER VAL VAL ILE VAL GLY ARG ILE ASN LEU) IN THIS ENTRY ...THE COFACTOR 4A RESIDUES 990-1000 (GLY SER VAL VAL ILE VAL GLY ARG ILE ASN LEU) IN THIS ENTRY CORRESPOND TO RESIDUES NUMBERING 1678-1688 OF DATABASE SEQUENCE REFERENCE (UNP A8DG50). THIS PEPTIDE IS COVALENTLY LINKED TO THE N-TERMINUS OF NS3. C1679S MUTATION WAS ENGINEERED TO PREVENT DISULFIDE FORMATION. THE V1686I AND I1687N WERE ENGINEERED TO OPTIMIZE THE LINKER BETWEEN THE COFACTOR 4A AND NS3
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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 2.41 Å3/Da / 溶媒含有率: 48.95 %
結晶化
温度: 295 K / 手法: ハンギングドロップ法, 蒸気拡散法 / pH: 6.2 詳細: 20-25% PEG 3350, 0.1M MES (pH 6.5), 4% ammonium sulfate, hanging drop, vapor diffusion, temperature 295K
解像度: 2.25→50 Å / Num. obs: 19213 / % possible obs: 99.9 % / 冗長度: 7.9 % / Rmerge(I) obs: 0.103 / Χ2: 1 / Net I/σ(I): 7.2
反射 シェル
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.25-2.33
7.9
0.436
1909
1
1
100
2.33-2.42
8
0.356
1910
1
1
100
2.42-2.53
8
0.308
1914
1
1
100
2.53-2.67
7.9
0.257
1915
1
1
100
2.67-2.83
8
0.186
1926
1
1
100
2.83-3.05
8
0.137
1919
1
1
100
3.05-3.36
8
0.109
1902
1
1
99.9
3.36-3.85
7.9
0.09
1946
1
1
99.8
3.85-4.85
7.9
0.068
1910
1
1
99.7
4.85-50
7.8
0.045
1962
1.001
1
99
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解析
ソフトウェア
名称
バージョン
分類
NB
DENZO
データ削減
SCALEPACK
データスケーリング
REFMAC
精密化
PDB_EXTRACT
3.1
データ抽出
精密化
構造決定の手法: 分子置換 / 解像度: 2.255→42.88 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.926 / WRfactor Rfree: 0.2198 / WRfactor Rwork: 0.1713 / Occupancy max: 1 / Occupancy min: 0.25 / FOM work R set: 0.8725 / SU B: 9.359 / SU ML: 0.123 / SU R Cruickshank DPI: 0.2609 / SU Rfree: 0.2067 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.207 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: WITH TLS ADDED
Rfactor
反射数
%反射
Selection details
Rfree
0.2233
987
5.1 %
RANDOM
Rwork
0.1668
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-
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obs
0.1695
19181
99.85 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK