3VQ9
 
 | | HIV-1 IN core domain in complex with 6-fluoro-1,3-benzothiazol-2-amine | | Descriptor: | 6-fluoro-1,3-benzothiazol-2-amine, POL polyprotein | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQP
 | | HIV-1 IN core domain in complex with 2,3-dihydro-1,4-benzodioxin-5-ylmethanol | | Descriptor: | 2,3-dihydro-1,4-benzodioxin-5-ylmethanol, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-29 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQB
 | | HIV-1 IN core domain in complex with 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid | | Descriptor: | 6-fluoro-4H-1,3-benzodioxine-8-carboxylic acid, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-21 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQ8
 | | HIV-1 IN core domain in complex with (3R)-3,4-dihydro-2H-chromen-3-ylmethanol | | Descriptor: | (3R)-3,4-dihydro-2H-chromen-3-ylmethanol, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQ7
 | | HIV-1 IN core domain in complex with 4-(1H-pyrrol-1-yl)aniline | | Descriptor: | 4-(1H-pyrrol-1-yl)aniline, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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3VQA
 | | HIV-1 IN core domain in complex with 1-benzothiophen-6-amine 1,1-dioxide | | Descriptor: | 1-benzothiophen-6-amine 1,1-dioxide, CADMIUM ION, POL polyprotein, ... | | Authors: | Wielens, J, Chalmers, D.K, Parker, M.W, Scanlon, M.J. | | Deposit date: | 2012-03-20 | | Release date: | 2013-01-30 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?
J Biomol Screen, 18, 2013
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6FNU
 | | Structure of S. cerevisiae Methylenetetrahydrofolate reductase 1, catalytic domain | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Methylenetetrahydrofolate reductase 1 | | Authors: | Kopec, J, Rembeza, E, Bezerra, G.A, Newman, J, Bountra, C, Froese, D.S, Baumgartner, M, Yue, W.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-02-05 | | Release date: | 2018-03-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Structural basis for the regulation of human 5,10-methylenetetrahydrofolate reductase by phosphorylation and S-adenosylmethionine inhibition.
Nat Commun, 9, 2018
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5FDX
 | | Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution. | | Descriptor: | 1,2-ETHANEDIOL, 3-[(4-methylpiperazin-1-yl)methyl]-~{N}-[(4~{R})-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1~{H}-isoquinolin-7-yl]-5-(trifluoromethyl)benzamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bartual, S.G, Pinkas, D.M, Wang, Z, Ding, K, Mahajan, P, Kupinska, K, Mukhopadhyay, S, Strain-Damerell, C, Chalk, R, Borkowska, O, Talon, R, Kopec, J, Williams, E, Tallant, C, Chaikuad, A, Sorell, F, Newman, J, Burgess-Brown, N, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2015-12-16 | | Release date: | 2016-10-26 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of DDR1 receptor tyrosine kinase in complex with D2164 inhibitor at 2.65 Angstroms resolution.
To Be Published
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3RG6
 | | Crystal structure of a chaperone-bound assembly intermediate of form I Rubisco | | Descriptor: | RbcX protein, Ribulose bisphosphate carboxylase large chain | | Authors: | Bracher, A, Starling-Windhof, A, Hartl, F.U, Hayer-Hartl, M. | | Deposit date: | 2011-04-07 | | Release date: | 2011-07-20 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Crystal structure of a chaperone-bound assembly intermediate of form I Rubisco.
Nat.Struct.Mol.Biol., 18, 2011
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3ZCM
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4CER
 | | 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
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4CF1
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (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, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-12-18 | | 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
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4CF8
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (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, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-12-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CE9
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (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, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-11 | | Release date: | 2013-11-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CF9
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (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, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-14 | | Release date: | 2013-11-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CFA
 | | 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
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4CES
 | | 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
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4CEA
 | | 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
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4CEB
 | | 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
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4CEO
 | | 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
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4CFC
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | 5-[[[(1S)-2-(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 (1.9 Å) | | Cite: | Interrogating HIV Integrase for Compounds that Bind- a Sampl Challenge.
J.Comput.Aided Mol.Des., 28, 2014
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4CEZ
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (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, ... | | Authors: | Peat, T.S. | | Deposit date: | 2013-11-13 | | Release date: | 2013-11-27 | | 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
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4CEF
 | | 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
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4CED
 | | Interrogating HIV integrase for compounds that bind- a SAMPL challenge | | Descriptor: | (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, ... | | 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
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4CEC
 | | 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
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