7S4C
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![BU of 7s4c by Molmil](/molmil-images/mine/7s4c) | Crystal Structure of Inhibitor-bound Galactokinase | Descriptor: | 2-({(4R)-4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-1,4-dihydropyrimidine-5-carbonyl}amino)pyridine-4-carboxylic acid, Galactokinase, PHOSPHATE ION, ... | Authors: | Whitby, F.G. | Deposit date: | 2021-09-08 | Release date: | 2021-09-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors. J.Med.Chem., 64, 2021
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7S49
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![BU of 7s49 by Molmil](/molmil-images/mine/7s49) | Crystal Structure of Inhibitor-bound Galactokinase | Descriptor: | (4R)-2-[(1,3-benzoxazol-2-yl)amino]-4-(4-chloro-1H-pyrazol-5-yl)-4,6,7,8-tetrahydroquinazolin-5(1H)-one, Galactokinase, PHOSPHATE ION, ... | Authors: | Whitby, F.G. | Deposit date: | 2021-09-08 | Release date: | 2021-09-29 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors. J.Med.Chem., 64, 2021
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6ZGZ
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![BU of 6zgz by Molmil](/molmil-images/mine/6zgz) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGY
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![BU of 6zgy by Molmil](/molmil-images/mine/6zgy) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | (2,5-dimethylphenyl) pyridine-4-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGX
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![BU of 6zgx by Molmil](/molmil-images/mine/6zgx) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGV
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![BU of 6zgv by Molmil](/molmil-images/mine/6zgv) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, 2-(4-chlorophenyl)-~{N}-pyrimidin-2-yl-ethanamide, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6ZGW
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![BU of 6zgw by Molmil](/molmil-images/mine/6zgw) | Structure of human galactokinase 1 bound with (4-chlorophenyl)methyl pyridine-3-carboxylate | Descriptor: | (4-chlorophenyl)methyl pyridine-3-carboxylate, 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2020-07-29 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6M31
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![BU of 6m31 by Molmil](/molmil-images/mine/6m31) | |
6MD4
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![BU of 6md4 by Molmil](/molmil-images/mine/6md4) | |
6MD1
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![BU of 6md1 by Molmil](/molmil-images/mine/6md1) | |
6ZH0
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![BU of 6zh0 by Molmil](/molmil-images/mine/6zh0) | Structure of human galactokinase 1 bound with 2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, N-(3-chlorophenyl)-2,2,2-trifluoroacetamide, ... | Authors: | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | Deposit date: | 2020-06-20 | Release date: | 2022-06-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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5JI6
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![BU of 5ji6 by Molmil](/molmil-images/mine/5ji6) | Potent, Reversible MetAP2 Inhibitors via FBDD | Descriptor: | 4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | Authors: | Dougan, D.R, Lawson, J.D. | Deposit date: | 2016-04-21 | Release date: | 2016-05-25 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1. Bioorg.Med.Chem.Lett., 26, 2016
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4ISF
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![BU of 4isf by Molmil](/molmil-images/mine/4isf) | Human glucokinase in complex with novel activator (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide | Descriptor: | (2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Hosfield, D, Skene, R.J. | Deposit date: | 2013-01-16 | Release date: | 2013-03-20 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Design, synthesis and SAR of novel glucokinase activators. Bioorg.Med.Chem.Lett., 23, 2013
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5JFR
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![BU of 5jfr by Molmil](/molmil-images/mine/5jfr) | Potent, Reversible MetAP2 Inhibitors via Fragment Based Drug Discovery | Descriptor: | 1,2-ETHANEDIOL, 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole, DIMETHYL SULFOXIDE, ... | Authors: | Dougan, D.R, Lawson, J.D. | Deposit date: | 2016-04-19 | Release date: | 2016-05-25 | Last modified: | 2016-06-15 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2. Bioorg.Med.Chem.Lett., 26, 2016
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5V4X
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![BU of 5v4x by Molmil](/molmil-images/mine/5v4x) | Human glucokinase in complex with novel pyrazole activator. | Descriptor: | (2S)-3-cyclohexyl-2-[4-(cyclopentylsulfonyl)-2-oxopyridin-1(2H)-yl]-N-(1,3-thiazol-2-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Skene, R.J, Hosfiled, D.J. | Deposit date: | 2017-03-10 | Release date: | 2017-05-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators. Bioorg. Med. Chem. Lett., 27, 2017
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5V4W
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![BU of 5v4w by Molmil](/molmil-images/mine/5v4w) | Human glucokinase in complex with novel indazole activator. | Descriptor: | (2S)-2-[4-(cyclopropylsulfonyl)-1H-indazol-1-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide, Glucokinase, IODIDE ION, ... | Authors: | Skene, R.J, Hosfield, D.J. | Deposit date: | 2017-03-10 | Release date: | 2017-05-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | Discovery of potent and orally active 1,4-disubstituted indazoles as novel allosteric glucokinase activators. Bioorg. Med. Chem. Lett., 27, 2017
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6ZFH
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![BU of 6zfh by Molmil](/molmil-images/mine/6zfh) | Structure of human galactokinase in complex with galactose and 2'-(benzo[d]oxazol-2-ylamino)-7',8'-dihydro-1'H-spiro[cyclopentane-1,4'-quinazolin]-5'(6'H)-one | Descriptor: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]-5-one, Galactokinase, beta-D-galactopyranose | Authors: | Bezerra, G.A, Mackinnon, S, Zhang, M, Foster, W, Bailey, H, Arrowsmith, C, Edwards, A, Bountra, C, Lai, K, Yue, W.W, Structural Genomics Consortium (SGC) | Deposit date: | 2020-06-17 | Release date: | 2021-06-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.439 Å) | Cite: | Fragment Screening Reveals Starting Points for Rational Design of Galactokinase 1 Inhibitors to Treat Classic Galactosemia. Acs Chem.Biol., 16, 2021
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6VII
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![BU of 6vii by Molmil](/molmil-images/mine/6vii) | |
6VIK
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![BU of 6vik by Molmil](/molmil-images/mine/6vik) | |
6VIH
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![BU of 6vih by Molmil](/molmil-images/mine/6vih) | The ligand-free structure of mouse RABL3 | Descriptor: | Rab-like protein 3 | Authors: | Su, L, Tomchick, D.R, Beutler, B. | Deposit date: | 2020-01-13 | Release date: | 2020-04-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.993 Å) | Cite: | Genetic and structural studies of RABL3 reveal an essential role in lymphoid development and function. Proc.Natl.Acad.Sci.USA, 117, 2020
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6VIJ
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![BU of 6vij by Molmil](/molmil-images/mine/6vij) | Crystal structure of mouse RABL3 in complex with GDP | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Rab-like protein 3 | Authors: | Su, L, Tomchick, D.R, Beutler, B. | Deposit date: | 2020-01-13 | Release date: | 2020-04-08 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Genetic and structural studies of RABL3 reveal an essential role in lymphoid development and function. Proc.Natl.Acad.Sci.USA, 117, 2020
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8JJB
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![BU of 8jjb by Molmil](/molmil-images/mine/8jjb) | Crystal structure of T2R-TTL-Y61 complex | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, CHLORIDE ION, ... | Authors: | Yang, J. | Deposit date: | 2023-05-30 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structure-based design and synthesis of BML284 derivatives: A novel class of colchicine-site noncovalent tubulin degradation agents. Eur.J.Med.Chem., 268, 2024
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8JJC
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![BU of 8jjc by Molmil](/molmil-images/mine/8jjc) | Tubulin-Y62 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)-6-(3-methoxyphenyl)pyrimidin-2-amine, CALCIUM ION, ... | Authors: | Yang, J. | Deposit date: | 2023-05-30 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.76 Å) | Cite: | Structure-based design and synthesis of BML284 derivatives: A novel class of colchicine-site noncovalent tubulin degradation agents. Eur.J.Med.Chem., 268, 2024
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5CVS
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![BU of 5cvs by Molmil](/molmil-images/mine/5cvs) | GlgE isoform 1 from Streptomyces coelicolor E423A mutant soaked in maltoheptaose | Descriptor: | Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase 1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Rashid, A.M, Syson, K, Koliwer-Brandl, H, van de Weerd, R, Stevenson, C.E.M, Batey, S.F.D, Miah, F, Alber, M, Ioerger, T.R, Chandra, G, Appelmelk, B.J, Nartowski, K.P, Khimyak, Y.Z, Lawson, D.M, Jacobs, W.R, Geurtsen, J, Kalscheuer, R, Bornemann, S. | Deposit date: | 2015-07-27 | Release date: | 2016-08-17 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Ligand-bound structures and site-directed mutagenesis identify the acceptor and secondary binding sites of Streptomyces coelicolor maltosyltransferase GlgE. J.Biol.Chem., 291, 2016
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6MCZ
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![BU of 6mcz by Molmil](/molmil-images/mine/6mcz) | |