- PDB-8ok0: Crystal structure of human NQO1 in complex with the inhibitor PMSF -
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基本情報
登録情報
データベース: PDB / ID: 8ok0
タイトル
Crystal structure of human NQO1 in complex with the inhibitor PMSF
要素
NAD(P)H dehydrogenase [quinone] 1
キーワード
FLAVOPROTEIN / Human NQO1 / flavoenzyme / cancer / inhibitors / PMSF
機能・相同性
機能・相同性情報
response to L-glutamine / response to flavonoid / ubiquinone metabolic process / vitamin E metabolic process / vitamin K metabolic process / NADPH dehydrogenase (quinone) activity / NAD(P)H dehydrogenase (quinone) / cellular response to metal ion / NADH oxidation / cytochrome-b5 reductase activity, acting on NAD(P)H ...response to L-glutamine / response to flavonoid / ubiquinone metabolic process / vitamin E metabolic process / vitamin K metabolic process / NADPH dehydrogenase (quinone) activity / NAD(P)H dehydrogenase (quinone) / cellular response to metal ion / NADH oxidation / cytochrome-b5 reductase activity, acting on NAD(P)H / NADPH oxidation / response to tetrachloromethane / NADH:ubiquinone reductase (non-electrogenic) activity / NAD(P)H dehydrogenase (quinone) activity / response to hydrogen sulfide / response to alkaloid / response to carbohydrate / synaptic transmission, cholinergic / Regulation of ornithine decarboxylase (ODC) / NFE2L2 regulating anti-oxidant/detoxification enzymes / response to testosterone / response to amine / superoxide dismutase activity / response to electrical stimulus / nitric oxide biosynthetic process / removal of superoxide radicals / xenobiotic metabolic process / response to nutrient / cell redox homeostasis / response to hormone / response to ischemia / protein catabolic process / negative regulation of protein catabolic process / response to toxic substance / cellular response to hydrogen peroxide / protein polyubiquitination / positive regulation of neuron apoptotic process / response to estradiol / cellular response to oxidative stress / response to ethanol / response to oxidative stress / response to lipopolysaccharide / innate immune response / neuronal cell body / synapse / dendrite / negative regulation of apoptotic process / RNA binding / identical protein binding / nucleus / cytoplasm / cytosol 類似検索 - 分子機能
分子量: 30778.432 Da / 分子数: 4 / 由来タイプ: 組換発現 詳細: The sequence is correct and the FAD, PMS, GOL and ACE, belong to HETATM and should not be included in the sequence of the protein. So the system is doing something wrong. 由来: (組換発現) Homo sapiens (ヒト) / 遺伝子: NQO1 / 発現宿主: Escherichia coli BL21(DE3) (大腸菌) / 参照: UniProt: P15559
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.98 Å / 相対比: 1
反射
解像度: 1.6→49.52 Å / Num. obs: 135910 / % possible obs: 99.5 % / 冗長度: 6.6 % / CC1/2: 0.999 / Net I/σ(I): 11.7
反射 シェル
解像度: 1.6→1.64 Å / Num. unique obs: 7104 / CC1/2: 0.076 / % possible all: 94.3
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.8.0419
精密化
Aimless
データスケーリング
PDB_EXTRACT
3.27
データ抽出
XDS
データ削減
PHASER
位相決定
精密化
構造決定の手法: 分子置換 / 解像度: 1.6→49.47 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.957 / SU B: 4.413 / SU ML: 0.131 / 交差検証法: THROUGHOUT / ESU R: 0.113 / ESU R Free: 0.112 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD / 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
反射数
%反射
Selection details
Rfree
0.24654
15129
10 %
RANDOM
Rwork
0.20788
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obs
0.21178
135910
98.13 %
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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: 1.2 Å / 溶媒モデル: MASK