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4CHY
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BU of 4chy by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 5-(1H-indol-3-ylmethyl)-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ...
Authors:Peat, T.S.
Deposit date:2013-12-04
Release date:2013-12-18
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CIG
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BU of 4cig by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid, ACETATE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-12-07
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJE
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BU of 4cje by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(2S)-2-[[2-(1H-imidazol-4-yl)ethanoylamino]methyl]-4-methyl-pentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-19
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJS
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BU of 4cjs by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 6-[[[2-(cyclohexylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-23
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CHO
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BU of 4cho by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, ACETATE ION, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-12-04
Release date:2013-12-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJL
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BU of 4cjl by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[(2S)-2-{[(5-aminopentanoyl)amino]methyl}-4-methylpentyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-21
Release date:2014-01-08
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CJV
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BU of 4cjv by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-chloranyl-4-methyl-1,3-benzothiazol-2-amine, ACETATE ION, GLYCEROL, ...
Authors:Peat, T.S.
Deposit date:2013-12-23
Release date:2014-01-22
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
6C9T
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BU of 6c9t by Molmil
Transcriptional repressor, CouR
Descriptor: CouR
Authors:Cogan, D.P, Nair, S.K.
Deposit date:2018-01-28
Release date:2018-05-30
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Structural basis of transcriptional regulation by CouR, a repressor of coumarate catabolism, inRhodopseudomonas palustris.
J. Biol. Chem., 293, 2018
4CEB
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BU of 4ceb by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CEO
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BU of 4ceo by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
6C28
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BU of 6c28 by Molmil
Transcriptional repressor, CouR, bound to p-coumaroyl-CoA
Descriptor: Transcriptional regulator, MarR family, p-coumaroyl-CoA
Authors:Cogan, D.P, Nair, S.K.
Deposit date:2018-01-07
Release date:2018-05-30
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structural basis of transcriptional regulation by CouR, a repressor of coumarate catabolism, inRhodopseudomonas palustris.
J. Biol. Chem., 293, 2018
5AVX
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BU of 5avx by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 20 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AVV
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BU of 5avv by Molmil
Kinetics by X-ray crystallography: Tl+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 8.5 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5AW5
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BU of 5aw5 by Molmil
Kinetics by X-ray crystallography: Rb+-substitution of bound K+ in the E2.MgF42-.2K+ crystal after 2.2 min
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, ...
Authors:Ogawa, H, Cornelius, F, Hirata, A, Toyoshima, C.
Deposit date:2015-07-01
Release date:2015-09-02
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Sequential substitution of K(+) bound to Na(+),K(+)-ATPase visualized by X-ray crystallography.
Nat Commun, 6, 2015
5B2L
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BU of 5b2l by Molmil
A crucial role of Cys218 in the stabilization of an unprecedented auto-inhibition form of MAP2K7
Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Dual specificity mitogen-activated protein kinase kinase 7, GLYCEROL
Authors:Sogabe, Y, Hashimoto, T, Matsumoto, T, Kirii, Y, Sawa, M, Kinoshita, T.
Deposit date:2016-01-19
Release date:2016-04-06
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:A crucial role of Cys218 in configuring an unprecedented auto-inhibition form of MAP2K7
Biochem.Biophys.Res.Commun., 473, 2016
4CHP
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BU of 4chp by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 1,2-ETHANEDIOL, 5-[(2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, ...
Authors:Peat, T.S.
Deposit date:2013-12-04
Release date:2013-12-11
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CEA
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BU of 4cea by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ACETIC ACID, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CEC
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BU of 4cec by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CER
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BU of 4cer by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (2S)-6-[[[2-(cyclobutylmethylcarbamoyl)phenyl]methyl-methyl-amino]methyl]-2-(3-hydroxy-3-oxopropyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid, CHLORIDE ION, INTEGRASE, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
3LGO
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BU of 3lgo by Molmil
Structure of Gse1p, member of the GSE/EGO complex
Descriptor: Protein SLM4
Authors:Kogan, K, Fass, D.
Deposit date:2010-01-21
Release date:2010-08-04
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structural conservation of components in the amino acid sensing branch of the TOR pathway in yeast and mammals.
J.Mol.Biol., 402, 2010
4CFA
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BU of 4cfa by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[methyl-[[(1S)-2-oxidanylidene-1-phenyl-2-[(phenylmethyl)amino]ethyl]carbamoyl]amino]methyl]-1,3-benzodioxole-4-carboxylic acid, INTEGRASE, SULFATE ION
Authors:Peat, T.S.
Deposit date:2013-11-14
Release date:2013-11-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CEF
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BU of 4cef by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CEE
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BU of 4cee by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CES
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BU of 4ces by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: (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, ...
Authors:Peat, T.S.
Deposit date:2013-11-11
Release date:2013-11-20
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
4CFD
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BU of 4cfd by Molmil
Interrogating HIV integrase for compounds that bind- a SAMPL challenge
Descriptor: 5-[[[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-phenyl-ethyl]carbamoyl-methyl-amino]methyl]-1,3-benzodioxole-4-carboxylic acid, ACETATE ION, CHLORIDE ION, ...
Authors:Peat, T.S.
Deposit date:2013-11-14
Release date:2013-11-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014

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