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: 2.26 Å3/Da / 溶媒含有率: 45.52 %
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: 1.3→50 Å / Num. obs: 46251 / % possible obs: 95.7 % / 冗長度: 4.2 % / Rmerge(I) obs: 0.052 / Χ2: 1.003 / Net I/σ(I): 12
反射 シェル
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.3-1.35
3.7
0.329
4056
1.002
1
85.7
1.35-1.4
4.1
0.253
4531
1.007
1
95
1.4-1.46
4.1
0.205
4536
1
1
95
1.46-1.54
4.2
0.155
4573
1.003
1
95.3
1.54-1.64
4.3
0.121
4566
1
1
96
1.64-1.76
4.4
0.099
4678
1.005
1
97.2
1.76-1.94
4.4
0.074
4726
1.002
1
98.2
1.94-2.22
4.4
0.061
4800
1.003
1
98.7
2.22-2.8
4.3
0.052
4825
1.006
1
98.9
2.8-50
4.2
0.031
4960
1.005
1
97.1
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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: 1.3→33.38 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.962 / WRfactor Rfree: 0.1928 / WRfactor Rwork: 0.178 / Occupancy max: 1 / Occupancy min: 0.25 / FOM work R set: 0.9011 / SU B: 1.339 / SU ML: 0.029 / SU R Cruickshank DPI: 0.0485 / SU Rfree: 0.0493 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.049 / 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
0.1823
2344
5.1 %
RANDOM
Rwork
0.1644
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obs
0.1653
46084
95.38 %
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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