3U0W
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![BU of 3u0w by Molmil](/molmil-images/mine/3u0w) | |
6BA2
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![BU of 6ba2 by Molmil](/molmil-images/mine/6ba2) | Crystal structure of MYST acetyltransferase domain in complex with inhibitor | Descriptor: | 4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide, CHLORIDE ION, GLYCEROL, ... | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | Deposit date: | 2017-10-11 | Release date: | 2018-08-01 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (1.85003817 Å) | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth. Nature, 560, 2018
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6B2E
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![BU of 6b2e by Molmil](/molmil-images/mine/6b2e) | Structure of full length human AMPK (a2b2g1) in complex with a small molecule activator SC4. | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-2, 5'-AMP-activated protein kinase subunit gamma-1, ... | Authors: | Ngoei, K.R.W, Langendorf, C.G, Ling, N.X.Y, Hoque, A, Johnson, S, Camerino, M.C, Walker, S.R, Bozikis, Y.E, Dite, T.A, Ovens, A.J, Smiles, W.J, Jacobs, R, Huang, H, Parker, M.W, Scott, J.W, Rider, M.H, Kemp, B.E, Foitzik, R.C, Baell, J.B, Oakhill, J.S. | Deposit date: | 2017-09-19 | Release date: | 2018-04-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.8 Å) | Cite: | Structural Determinants for Small-Molecule Activation of Skeletal Muscle AMPK alpha 2 beta 2 gamma 1 by the Glucose Importagog SC4. Cell Chem Biol, 25, 2018
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6B1U
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![BU of 6b1u by Molmil](/molmil-images/mine/6b1u) | Structure of full-length human AMPK (a2b1g1) in complex with a small molecule activator SC4 | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | Authors: | Ngoei, K.R.W, Langendorf, C.G, Ling, N.X.Y, Hoque, A, Johnson, S, Camerino, M.C, Walker, S.R, Bozikis, Y.E, Dite, T.A, Ovens, A.J, Smiles, W.J, Jacobs, R, Huang, H, Parker, M.W, Scott, J.W, Rider, M.H, Kemp, B.E, Foitzik, R.C, Baell, J.B, Oakhill, J.S. | Deposit date: | 2017-09-19 | Release date: | 2018-04-25 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Structural Determinants for Small-Molecule Activation of Skeletal Muscle AMPK alpha 2 beta 2 gamma 1 by the Glucose Importagog SC4. Cell Chem Biol, 25, 2018
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6BA4
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![BU of 6ba4 by Molmil](/molmil-images/mine/6ba4) | Crystal structure of MYST acetyltransferase domain in complex with Acetyl-CoA cofactor | Descriptor: | ACETYL COENZYME *A, Histone acetyltransferase KAT8, S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate, ... | Authors: | Hermans, S.J, Chung, M.C, Peat, T.S, Baell, J.B, Thomas, T, Parker, M.W. | Deposit date: | 2017-10-12 | Release date: | 2018-08-01 | Last modified: | 2020-01-08 | Method: | X-RAY DIFFRACTION (1.949 Å) | Cite: | Inhibitors of histone acetyltransferases KAT6A/B induce senescence and arrest tumour growth. Nature, 560, 2018
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6BFS
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![BU of 6bfs by Molmil](/molmil-images/mine/6bfs) | The mechanism of GM-CSF inhibition by human GM-CSF auto-antibodies | Descriptor: | Fab Heavy Chain, Fab light Chain, Granulocyte-macrophage colony-stimulating factor | Authors: | Dhagat, U, Hercus, T.R, Broughton, S.E, Nero, T.L, Lopez, A.F, Parker, M.W. | Deposit date: | 2017-10-26 | Release date: | 2018-09-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The mechanism of GM-CSF inhibition by human GM-CSF auto-antibodies suggests novel therapeutic opportunities. MAbs, 10, 2018
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3VQ5
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![BU of 3vq5 by Molmil](/molmil-images/mine/3vq5) | HIV-1 IN core domain in complex with N-METHYL-1-(4-METHYL-2-PHENYL-1,3-THIAZOL-5-YL)METHANAMINE | Descriptor: | CADMIUM ION, CHLORIDE ION, N-methyl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanamine, ... | 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 (1.7 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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3VQ4
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![BU of 3vq4 by Molmil](/molmil-images/mine/3vq4) | Fragments bound to HIV-1 integrase | Descriptor: | (5-phenyl-1,2-oxazol-3-yl)methanol, 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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3VQ6
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![BU of 3vq6 by Molmil](/molmil-images/mine/3vq6) | HIV-1 IN core domain in complex with (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol | Descriptor: | (1-methyl-5-phenyl-1H-pyrazol-4-yl)methanol, 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 (1.8 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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3VQC
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![BU of 3vqc by Molmil](/molmil-images/mine/3vqc) | HIV-1 IN core domain in complex with (5-METHYL-3-PHENYL-1,2-OXAZOL-4-YL)METHANOL | Descriptor: | (5-methyl-3-phenyl-1,2-oxazol-4-yl)methanol, 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 (2.3 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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3VQE
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![BU of 3vqe by Molmil](/molmil-images/mine/3vqe) | HIV-1 IN core domain in complex with [1-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]methanol | Descriptor: | CADMIUM ION, CHLORIDE 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 (1.7 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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3VQD
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![BU of 3vqd by Molmil](/molmil-images/mine/3vqd) | HIV-1 IN core domain in complex with 5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid | Descriptor: | 5-methyl-3-phenyl-1,2-oxazole-4-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 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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3VQQ
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![BU of 3vqq by Molmil](/molmil-images/mine/3vqq) | HIV-1 integrase core domain in complex with 2,1,3-benzothiadiazol-4-amine | Descriptor: | 2,1,3-benzothiadiazol-4-amine, CADMIUM ION, POL polyprotein, ... | 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 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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3VDD
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![BU of 3vdd by Molmil](/molmil-images/mine/3vdd) | Structure of HRV2 capsid complexed with antiviral compound BTA798 | Descriptor: | 3-ethoxy-6-{2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy}-1,2-benzoxazole, Protein VP1, Protein VP2, ... | Authors: | Morton, C.J, Feil, S.C, Parker, M.W. | Deposit date: | 2012-01-05 | Release date: | 2012-09-12 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | An Orally Available 3-Ethoxybenzisoxazole Capsid Binder with Clinical Activity against Human Rhinovirus. ACS Med Chem Lett, 3, 2012
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3VQ9
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![BU of 3vq9 by Molmil](/molmil-images/mine/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
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![BU of 3vqp by Molmil](/molmil-images/mine/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
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![BU of 3vqb by Molmil](/molmil-images/mine/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
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![BU of 3vq8 by Molmil](/molmil-images/mine/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
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![BU of 3vq7 by Molmil](/molmil-images/mine/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
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![BU of 3vqa by Molmil](/molmil-images/mine/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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3WNG
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![BU of 3wng by Molmil](/molmil-images/mine/3wng) | |
4AHU
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![BU of 4ahu by Molmil](/molmil-images/mine/4ahu) | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | Descriptor: | 1,2-ETHANEDIOL, 1H-INDOLE-3-CARBOXYLIC ACID, ACETIC ACID, ... | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | Deposit date: | 2012-02-07 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | 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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4AHS
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![BU of 4ahs by Molmil](/molmil-images/mine/4ahs) | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | Descriptor: | 1,2-ETHANEDIOL, 1-BENZOFURAN-7-CARBOXYLIC ACID, ACETATE ION, ... | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | Deposit date: | 2012-02-07 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.75 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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4AHV
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![BU of 4ahv by Molmil](/molmil-images/mine/4ahv) | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(1H-pyrazol-1-yl)phenyl]methanamine, ACETIC ACID, ... | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | Deposit date: | 2012-02-07 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 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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4AHT
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![BU of 4aht by Molmil](/molmil-images/mine/4aht) | Parallel screening of a low molecular weight compound library: do differences in methodology affect hit identification | Descriptor: | 1,2-ETHANEDIOL, 1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, ... | Authors: | Wielens, J, Heady, S.J, Rhodes, D.I, Mulder, R.J, Dolezal, O, Deadman, J.J, Newman, J, Chalmers, D.K, Parker, M.W, Peat, T.S, Scanlon, M.J. | Deposit date: | 2012-02-07 | Release date: | 2012-12-19 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.8 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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