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: 45.46 %
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: 1.55→50 Å / Num. obs: 27508 / % possible obs: 95.8 % / 冗長度: 6.9 % / Rmerge(I) obs: 0.09 / Χ2: 1.003 / Net I/σ(I): 8.8
反射 シェル
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.55-1.61
6.8
0.506
2618
1
1
93
1.61-1.67
6.8
0.411
2648
1.001
1
92.9
1.67-1.75
6.8
0.326
2632
1.004
1
94.2
1.75-1.84
6.7
0.241
2680
1.003
1
94.6
1.84-1.95
6.7
0.186
2726
1.006
1
95.7
1.95-2.1
6.9
0.137
2729
0.999
1
96.5
2.1-2.32
7.2
0.111
2788
1.005
1
97.1
2.32-2.65
7.3
0.095
2807
1.004
1
97.5
2.65-3.34
7.3
0.071
2869
1.002
1
98.3
3.34-50
6.8
0.053
3011
1
1
98.3
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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: 1.55→30.01 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.966 / WRfactor Rfree: 0.1962 / WRfactor Rwork: 0.1733 / Occupancy max: 1 / Occupancy min: 0.25 / FOM work R set: 0.887 / SU B: 2.664 / SU ML: 0.048 / SU R Cruickshank DPI: 0.0794 / SU Rfree: 0.0756 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.076 / 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
0.1831
1386
5.1 %
RANDOM
Rwork
0.1648
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-
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obs
0.1657
27380
95.26 %
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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