2G0T
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![BU of 2g0t by Molmil](/molmil-images/mine/2g0t) | |
4CHP
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![BU of 4chp by Molmil](/molmil-images/mine/4chp) | |
4CJ4
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![BU of 4cj4 by Molmil](/molmil-images/mine/4cj4) | |
4CJW
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![BU of 4cjw by Molmil](/molmil-images/mine/4cjw) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 6-[(5-bromo-2,3-dioxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, INTEGRASE, ... | 著者 | Peat, T.S. | 登録日 | 2013-12-23 | 公開日 | 2014-01-22 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CFC
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![BU of 4cfc by Molmil](/molmil-images/mine/4cfc) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 5-[[[(1S)-2-(butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-14 | 公開日 | 2013-11-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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2YYV
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![BU of 2yyv by Molmil](/molmil-images/mine/2yyv) | Crystal structure of uncharacterized conserved protein from Thermotoga maritima | 分子名称: | Probable 2-phosphosulfolactate phosphatase | 著者 | Nakagawa, N, Nakamura, Y, Bessho, Y, Yokoyama, S, Kuramitsu, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | 登録日 | 2007-05-02 | 公開日 | 2007-11-06 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Crystal structure of uncharacterized conserved protein from Thermotoga maritima To be Published
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4CF9
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![BU of 4cf9 by Molmil](/molmil-images/mine/4cf9) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, (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, 1,2-ETHANEDIOL, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-14 | 公開日 | 2013-11-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CF2
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![BU of 4cf2 by Molmil](/molmil-images/mine/4cf2) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, INTEGRASE, SULFATE ION | 著者 | Peat, T.S. | 登録日 | 2013-11-13 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEZ
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![BU of 4cez by Molmil](/molmil-images/mine/4cez) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, CHLORIDE ION, GLYCEROL, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-13 | 公開日 | 2013-11-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CF1
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![BU of 4cf1 by Molmil](/molmil-images/mine/4cf1) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, ACETATE ION, INTEGRASE, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-13 | 公開日 | 2013-12-18 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CFB
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![BU of 4cfb by Molmil](/molmil-images/mine/4cfb) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (R)-(4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-(CYCLOHEXYLMETHYLCARBAMOYL)PHENYL]METHYL]-METHYL-AZANIUM, ACETATE ION, INTEGRASE, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-14 | 公開日 | 2013-11-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CF8
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![BU of 4cf8 by Molmil](/molmil-images/mine/4cf8) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, 1,2-ETHANEDIOL, ACETIC ACID, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-14 | 公開日 | 2013-12-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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3S86
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![BU of 3s86 by Molmil](/molmil-images/mine/3s86) | Crystal Structure of TM0159 with bound IMP | 分子名称: | INOSINIC ACID, Nucleoside-triphosphatase, SULFATE ION | 著者 | Sommerhalter, M, Smith, C, Awwad, K, Desai, A. | 登録日 | 2011-05-27 | 公開日 | 2012-06-06 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structural and functional characterization of a noncanonical nucleoside triphosphate pyrophosphatase from Thermotoga maritima. Acta Crystallogr.,Sect.D, 69, 2013
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4CEB
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![BU of 4ceb by Molmil](/molmil-images/mine/4ceb) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, 1,2-ETHANEDIOL, ACETIC ACID, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEO
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![BU of 4ceo by Molmil](/molmil-images/mine/4ceo) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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2ETV
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![BU of 2etv by Molmil](/molmil-images/mine/2etv) | |
4CEF
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![BU of 4cef by Molmil](/molmil-images/mine/4cef) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, GLYCEROL, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEE
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![BU of 4cee by Molmil](/molmil-images/mine/4cee) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CES
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![BU of 4ces by Molmil](/molmil-images/mine/4ces) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, CHLORIDE ION, INTEGRASE, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CFD
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![BU of 4cfd by Molmil](/molmil-images/mine/4cfd) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-14 | 公開日 | 2013-11-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CE9
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![BU of 4ce9 by Molmil](/molmil-images/mine/4ce9) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, ACETIC ACID, GLYCEROL, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CED
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![BU of 4ced by Molmil](/molmil-images/mine/4ced) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (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, CHLORIDE ION, GLYCEROL, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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4CEQ
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![BU of 4ceq by Molmil](/molmil-images/mine/4ceq) | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | 分子名称: | (2S)-6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | 著者 | Peat, T.S. | 登録日 | 2013-11-11 | 公開日 | 2013-11-20 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge. J.Comput.Aided Mol.Des., 28, 2014
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3W2S
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![BU of 3w2s by Molmil](/molmil-images/mine/3w2s) | EGFR kinase domain with compound4 | 分子名称: | 1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea, Epidermal growth factor receptor, SULFATE ION | 著者 | Sogabe, S, Kawakita, Y, Igaki, S. | 登録日 | 2012-12-03 | 公開日 | 2013-01-16 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structure-Based Approach for the Discovery of Pyrrolo[3,2-d]pyrimidine-Based EGFR T790M/L858R Mutant Inhibitors. Acs Med.Chem.Lett., 4, 2013
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3W2O
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![BU of 3w2o by Molmil](/molmil-images/mine/3w2o) | EGFR Kinase domain T790M/L858R Mutant with TAK-285 | 分子名称: | Epidermal growth factor receptor, N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-3-hydroxy-3-methylbutanamide | 著者 | Sogabe, S, Kawakita, Y, Igaki, S. | 登録日 | 2012-12-03 | 公開日 | 2013-01-16 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Structure-Based Approach for the Discovery of Pyrrolo[3,2-d]pyrimidine-Based EGFR T790M/L858R Mutant Inhibitors. Acs Med.Chem.Lett., 4, 2013
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