TELAPREVIR IS A LINEAR, PEPTIDOMIMETIC HCV NS3/4A PROTEASE INHIBITOR FROM VERTEX. TELAPREVIR WAS ...TELAPREVIR IS A LINEAR, PEPTIDOMIMETIC HCV NS3/4A PROTEASE INHIBITOR FROM VERTEX. TELAPREVIR WAS FDA APPROVED FOR CLINICAL USE IN HUMANS. 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 986-1000 (MET LYS LYS LYS GLY SER VAL VAL ILE VAL GLY ARG ILE ASN LEU) IN ...THE COFACTOR 4A RESIDUES 986-1000 (MET LYS LYS LYS GLY SER VAL VAL ILE VAL GLY ARG ILE ASN LEU) IN THIS ENTRY CORRESPOND TO RESIDUES NUMBERING 1674-1688 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: 2.28 Å3/Da / 溶媒含有率: 45.94 %
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: 1.4→50 Å / Num. obs: 39340 / % possible obs: 99.9 % / 冗長度: 5.6 % / Rmerge(I) obs: 0.05 / Χ2: 1.001 / Net I/σ(I): 13.8
反射 シェル
解像度 (Å)
冗長度 (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.4-1.45
5.5
0.476
3852
1
1
100
1.45-1.51
5.5
0.35
3904
1.002
1
99.9
1.51-1.58
5.6
0.258
3886
1.002
1
100
1.58-1.66
5.6
0.177
3867
1.001
1
99.9
1.66-1.76
5.6
0.128
3899
1
1
100
1.76-1.9
5.7
0.088
3924
0.999
1
100
1.9-2.09
5.6
0.066
3924
1
1
100
2.09-2.39
5.5
0.061
3951
1
1
100
2.39-3.02
5.5
0.052
3997
1.001
1
100
3.02-50
5.3
0.028
4136
1.002
1
98.9
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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: 1.4→33.47 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.965 / WRfactor Rfree: 0.1817 / WRfactor Rwork: 0.1685 / Occupancy max: 1 / Occupancy min: 0.08 / FOM work R set: 0.9125 / SU B: 1.575 / SU ML: 0.031 / SU R Cruickshank DPI: 0.0529 / SU Rfree: 0.0519 / 交差検証法: THROUGHOUT / σ(F): 0 / ESU R Free: 0.052 / 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
0.1711
1959
5 %
RANDOM
Rwork
0.1578
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-
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obs
0.1584
39154
99.34 %
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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