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PDB: 306 件
4CGG
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BU of 4cgg by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: (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, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-11-25
公開日2013-12-04
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
4CJ3
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BU of 4cj3 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[[(1R,2S)-2-(5-azanylpentanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-12-19
公開日2014-01-08
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
4CJF
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BU of 4cjf by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 5-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ...
著者Peat, T.S.
登録日2013-12-20
公開日2014-01-08
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
4CJR
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BU of 4cjr by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 2-methoxy-6-[[[6-[(4-methoxyphenyl)methylcarbamoyl]-1,3-benzodioxol-5-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-22
公開日2014-01-08
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
4CJQ
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BU of 4cjq by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-2-[[2-(1H-indol-3-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-12-22
公開日2014-01-08
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
4CK1
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BU of 4ck1 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: (4-CARBOXY-1,3-BENZODIOXOL-5-YL)METHYL-[[2-[(4-METHOXYPHENYL)METHYLCARBAMOYL]PHENYL]METHYL]AZANIUM, 1,2-ETHANEDIOL, ACETATE ION, ...
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 (1.75 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CIF
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BU of 4cif by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-07
公開日2014-01-08
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
4CIE
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BU of 4cie by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(E)-[(2S)-2-(6-azanylhexanoylamino)-2,3-dihydroinden-1-ylidene]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-07
公開日2014-01-08
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
4CJK
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BU of 4cjk by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-4-methyl-2-{[(1H-pyrrol-3-ylacetyl)amino]methyl}pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
著者Peat, T.S.
登録日2013-12-21
公開日2014-01-08
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
4CK3
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BU of 4ck3 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-2-{[(4-aminobutanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-12-24
公開日2014-01-22
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CGF
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BU of 4cgf by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 5-{[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ...
著者Peat, T.S.
登録日2013-11-23
公開日2013-12-04
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
4CGJ
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BU of 4cgj by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[[(1S,2S)-2-(6-azanylhexanoylamino)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-11-25
公開日2013-12-04
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
4CHQ
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BU of 4chq by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ...
著者Peat, T.S.
登録日2013-12-04
公開日2013-12-11
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
4CJP
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BU of 4cjp by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 5-[(2S)-4-methyl-2-[(pyridin-3-ylcarbonylamino)methyl]pentyl]-1,3-benzodioxole-4-carboxylic acid, CHLORIDE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-12-22
公開日2014-01-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CK2
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BU of 4ck2 by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 2-(1,2-benzoxazol-3-yl)ethanoic acid, ACETATE ION, INTEGRASE, ...
著者Peat, T.S.
登録日2013-12-24
公開日2014-01-22
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
4CHP
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BU of 4chp by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ...
著者Peat, T.S.
登録日2013-12-04
公開日2013-12-11
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
4CJT
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BU of 4cjt by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
分子名称: 1,2-benzoxazol-3-amine, ACETATE ION, GLYCEROL, ...
著者Peat, T.S.
登録日2013-12-23
公開日2014-01-08
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4BVR
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BU of 4bvr by Molmil
Cyanuric acid hydrolase: evolutionary innovation by structural concatenation.
分子名称: 1,3,5-triazine-2,4,6-triol, CYANURIC ACID AMIDOHYDROLASE, DI(HYDROXYETHYL)ETHER, ...
著者Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C.
登録日2013-06-28
公開日2013-07-17
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.58 Å)
主引用文献Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation.
Mol.Microbiol., 88, 2013
4CEZ
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BU of 4cez by Molmil
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
4CF1
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BU of 4cf1 by Molmil
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
4CFB
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BU of 4cfb by Molmil
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
4CF8
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BU of 4cf8 by Molmil
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
4CF9
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BU of 4cf9 by Molmil
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
4CF2
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BU of 4cf2 by Molmil
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
4BVQ
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BU of 4bvq by Molmil
Cyanuric acid hydrolase: evolutionary innovation by structural concatenation.
分子名称: CYANURIC ACID AMIDOHYDROLASE, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
著者Peat, T.S, Balotra, S, Wilding, M, French, N.G, Briggs, L.J, Panjikar, S, Cowieson, N, Newman, J, Scott, C.
登録日2013-06-28
公開日2013-07-17
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Cyanuric Acid Hydrolase: Evolutionary Innovation by Structural Concatenation.
Mol.Microbiol., 88, 2013

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