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構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
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ジャーナル
IF	>30 >20 >10 >5 all

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Structure paper

タイトル	Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
ジャーナル・号・ページ	J. Comput. Aided Mol. Des., Vol. 28, Page 347-, Year 2014
掲載日	2013年11月11日 (構造データの登録日)
著者	Peat, T.S. / Dolezal, O. / Newman, J. / Mobley, D. / Deadman, J.J.
リンク	J. Comput. Aided Mol. Des. / PubMed:24532034
手法	X線回折
解像度	1.65 - 2.15 Å
構造データ	PDB-4ce9: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-4cea: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-4ceb: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-4cec: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-4ced: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-4cee: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-4cef: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4ceo: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-4ceq: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4cer: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4ces: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-4cez: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4cf0: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-4cf1: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-4cf2: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-4cf8: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-4cf9: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-4cfa: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.05 Å PDB-4cfb: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-4cfc: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-4cfd: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.15 Å PDB-4cgd: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-4cgf: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4cgg: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-4cgh: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.76 Å PDB-4cgi: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.07 Å PDB-4cgj: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.15 Å PDB-4chn: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-4cho: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4chp: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-4chq: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-4chy: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4chz: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-4cie: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4cif: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-4cig: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4cj3: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4cj4: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-4cj5: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-4cje: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-4cjf: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-4cjk: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-4cjl: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.77 Å PDB-4cjp: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-4cjq: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4cjr: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-4cjs: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-4cjt: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.71 Å PDB-4cju: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å PDB-4cjv: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-4cjw: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-4ck1: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å PDB-4ck2: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.85 Å PDB-4ck3: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.79 Å PDB-4ovl: Interrogating HIV integrase for compounds that bind- a SAMPL challenge 手法: X-RAY DIFFRACTION / 解像度: 1.7 Å
化合物	ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-ACY: ACETIC ACID / 酢酸 ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-O3N: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclohexylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-HOH: WATER ChemComp-CL: Unknown entry / クロリド ChemComp-ZSW: (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium ChemComp-EDO: 1,2-ETHANEDIOL / エチレングリコ-ル ChemComp-ZSV: (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium ChemComp-ACT: ACETATE ION / 酢酸イオン ChemComp-2SS: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-9NS: (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-prop-2-enyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-B0T: (2S)-6-[[[2-[[(2S)-butan-2-yl]carbamoyl]phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-D0T: (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-G0T: (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-QCH: (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-VL4: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-NFW: (2S)-6-[[[2-(furan-2-ylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-O5U: (2R)-6-[[(1R,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-IY7: (2s)-6-[[(1r,2s)-2-(5-azanylpentanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-3GM: (2s)-6-[[(1r,2s)-2-(4-azanylbutanoylamino)-2,3-dihydro-1h-inden-1-yl]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-V7H: (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-5EY: (3R)-3-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2R)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-EE2: (2R)-2-(3-hydroxy-3-oxopropyl)-6-[(E)-[(2S)-2-oxidanyl-2,3-dihydroinden-1-ylidene]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-WOP: 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-OM3: (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM ChemComp-7NV: 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-S8Y: 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-8P3: 2-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]benzoic acid ChemComp-UJ6: 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid ChemComp-K5Q: (2S)-6-[(E)-[(2E)-2-hydroxyimino-3H-inden-1-ylidene]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-LOZ: 5-[[(1S,2R)-2-(4-azanylbutanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-NZL: 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-ONZ: 2-(1,3-benzodioxol-4-ylcarbonylamino)ethanoic acid ChemComp-U2Z: [1-[2-(aminomethyl)phenyl]-5-methyl-pyrazol-3-yl]methanol ChemComp-IMV: 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-CWU: 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-C5Q: 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid ChemComp-H75: 2-(4-bromophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3(2H)-one ChemComp-LYS: LYSINE / 2-アンモニオ-2-デアミノ-L-リシン ChemComp-Y7N: 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-JDX: 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid ChemComp-X0P: 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid ChemComp-E4F: 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-S3G: 5-[(2S)-4-methyl-2-[(pyridin-4-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-4VW: 5-[(2S)-2-[[(4-aminophenyl)carbonylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-Q31: 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-RVN: 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-H39: 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-9PA: 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-4D2: 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-VXO: 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-FYM: 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid ChemComp-L0Y: 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-HLR: 1,2-benzoxazol-3-amine / 1,2-ベンゾイソオキサゾ-ル-3-アミン ChemComp-JNS: 5-[(Z)-2-phenylethenyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-IV2: 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine ChemComp-CBJ: 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid ChemComp-OM1: (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM ChemComp-NVU: 2-(1,2-benzoxazol-3-yl)ethanoic acid / 1,2-ベンゾイソオキサゾ-ル-3-酢酸 ChemComp-K1T: 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid ChemComp-1TD*: 3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
由来	human immunodeficiency virus 1 (ヒト免疫不全ウイルス)
キーワード	TRANSFERASE / STRUCTURE BASED DRUG DESIGN / DNA INTEGRATION / RNA-DIRECTED DNA POLYMERASE / HIV INTEGRASE

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