6RS4
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![BU of 6rs4 by Molmil](/molmil-images/mine/6rs4) | Structure of tabersonine synthase - an alpha-beta hydrolase from Catharanthus roseus | 分子名称: | 1,2-ETHANEDIOL, Tabersonine synthase | 著者 | Caputi, L, Franke, J, Bussey, K, Farrow, S.C, Curcino Vieira, I.J, Stevenson, C.E.M, Lawson, D.M, O'Connor, S.E. | 登録日 | 2019-05-21 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids. Nat.Chem.Biol., 16, 2020
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6RT8
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![BU of 6rt8 by Molmil](/molmil-images/mine/6rt8) | Structure of catharanthine synthase - an alpha-beta hydrolase from Catharanthus roseus with a cleaviminium intermediate bound | 分子名称: | 18-carboxymethoxy-cleaviminium, Catharanthine synthase, HEXAETHYLENE GLYCOL | 著者 | Caputi, L, Franke, J, Bussey, K, Farrow, S.C, Curcino Vieira, I.J, Stevenson, C.E.M, Lawson, D.M, O'Connor, S.E. | 登録日 | 2019-05-22 | 公開日 | 2020-03-04 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | Structural basis of cycloaddition in biosynthesis of iboga and aspidosperma alkaloids. Nat.Chem.Biol., 16, 2020
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6RHL
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![BU of 6rhl by Molmil](/molmil-images/mine/6rhl) | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: R enantiomer | 分子名称: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{R})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | 著者 | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | 登録日 | 2019-04-22 | 公開日 | 2019-08-21 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.299 Å) | 主引用文献 | Are crystallographic B-factors suitable for calculating protein conformational entropy? Phys Chem Chem Phys, 21, 2019
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6RHM
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![BU of 6rhm by Molmil](/molmil-images/mine/6rhm) | Room temperature data of Galectin-3C in complex with a pair of enantiomeric ligands: S enantiomer | 分子名称: | (2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-[(2~{S})-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2-oxidanyl-propyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol, Galectin-3 | 著者 | Kumar, R, Verteramo, M.L, Nilsson, U.J, Logan, D.T. | 登録日 | 2019-04-22 | 公開日 | 2019-08-21 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.596 Å) | 主引用文献 | Are crystallographic B-factors suitable for calculating protein conformational entropy? Phys Chem Chem Phys, 21, 2019
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6RSQ
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6RZ2
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![BU of 6rz2 by Molmil](/molmil-images/mine/6rz2) | SalL with Chloroadenosine | 分子名称: | 5'-CHLORO-5'-DEOXYADENOSINE, Adenosyl-chloride synthase | 著者 | McKean, I, Frese, A, Cuetos, A, Burley, G, Grogan, G. | 登録日 | 2019-06-12 | 公開日 | 2020-04-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | S-Adenosyl Methionine Cofactor Modifications Enhance the Biocatalytic Repertoire of Small Molecule C-Alkylation. Angew.Chem.Int.Ed.Engl., 58, 2019
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4HPC
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4HPB
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![BU of 4hpb by Molmil](/molmil-images/mine/4hpb) | |
6RZH
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![BU of 6rzh by Molmil](/molmil-images/mine/6rzh) | Galectin-3C in complex with para-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | 分子名称: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, CHLORIDE ION, Galectin-3 | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | 登録日 | 2019-06-13 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (0.947 Å) | 主引用文献 | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C. Jacs Au, 1, 2021
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4HWY
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![BU of 4hwy by Molmil](/molmil-images/mine/4hwy) | Trypanosoma brucei procathepsin B solved from 40 fs free-electron laser pulse data by serial femtosecond X-ray crystallography | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cysteine peptidase C (CPC), beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | 著者 | Redecke, L, Nass, K, DePonte, D.P, White, T.A, Rehders, D, Barty, A, Stellato, F, Liang, M, Barends, T.R.M, Boutet, S, Williams, G.W, Messerschmidt, M, Seibert, M.M, Aquila, A, Arnlund, D, Bajt, S, Barth, T, Bogan, M.J, Caleman, C, Chao, T.-C, Doak, R.B, Fleckenstein, H, Frank, M, Fromme, R, Galli, L, Grotjohann, I, Hunter, M.S, Johansson, L.C, Kassemeyer, S, Katona, G, Kirian, R.A, Koopmann, R, Kupitz, C, Lomb, L, Martin, A.V, Mogk, S, Neutze, R, Shoemann, R.L, Steinbrener, J, Timneanu, N, Wang, D, Weierstall, U, Zatsepin, N.A, Spence, J.C.H, Fromme, P, Schlichting, I, Duszenko, M, Betzel, C, Chapman, H. | 登録日 | 2012-11-09 | 公開日 | 2012-12-05 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Natively inhibited Trypanosoma brucei cathepsin B structure determined by using an X-ray laser. Science, 339, 2013
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4HPD
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4HPA
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6SF5
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![BU of 6sf5 by Molmil](/molmil-images/mine/6sf5) | Mn-containing form of the ribonucleotide reductase NrdB protein from Leeuwenhoekiella blandensis | 分子名称: | MANGANESE (II) ION, Ribonucleoside-diphosphate reductase, beta subunit 1 | 著者 | Hasan, M, Rozman Grinberg, I, Sjoberg, B.M, Logan, D.T. | 登録日 | 2019-08-01 | 公開日 | 2019-08-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Class Id ribonucleotide reductase utilizes a Mn2(IV,III) cofactor and undergoes large conformational changes on metal loading. J.Biol.Inorg.Chem., 24, 2019
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6SF4
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![BU of 6sf4 by Molmil](/molmil-images/mine/6sf4) | Apo form of the ribonucleotide reductase NrdB protein from Leeuwenhoekiella blandensis | 分子名称: | Ribonucleoside-diphosphate reductase, beta subunit 1 | 著者 | Hasan, M, Rozman Grinberg, I, Sjoberg, B.M, Logan, D.T. | 登録日 | 2019-07-31 | 公開日 | 2019-08-28 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Class Id ribonucleotide reductase utilizes a Mn2(IV,III) cofactor and undergoes large conformational changes on metal loading. J.Biol.Inorg.Chem., 24, 2019
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6SLE
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![BU of 6sle by Molmil](/molmil-images/mine/6sle) | Structure of Reductive Aminase from Neosartorya fumigata in complex with NADP+ | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Oxidoreductase, putative | 著者 | Sharma, M, Mangas-Sanchez, J, Turner, N.J, Grogan, G. | 登録日 | 2019-08-19 | 公開日 | 2020-06-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | 主引用文献 | Asymmetric synthesis of primary amines catalyzed by thermotolerant fungal reductive aminases. Chem Sci, 11, 2020
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6SUA
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6SNU
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![BU of 6snu by Molmil](/molmil-images/mine/6snu) | Crystal structure of the W60C mutant of the (S)-selective transaminase from Chromobacterium violaceum | 分子名称: | 1,2-ETHANEDIOL, Aspartate aminotransferase family protein, PYRIDOXAL-5'-PHOSPHATE | 著者 | Ruggieri, F, Gustafsson, C, Kimbung, R.Y, Walse, B, Logan, D.T, Berglund, P. | 登録日 | 2019-08-27 | 公開日 | 2019-10-09 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal Structures Combined with Molecular Dynamics Reveal Altered Flow of Water in the Active Site of W60C Chromobacterium violaceum omega-transaminase Not Published
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6T3B
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![BU of 6t3b by Molmil](/molmil-images/mine/6t3b) | Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4) | 分子名称: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 著者 | Petersen, J, Oster, L, Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | 登録日 | 2019-10-10 | 公開日 | 2020-01-01 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | 主引用文献 | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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6SKX
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![BU of 6skx by Molmil](/molmil-images/mine/6skx) | Structure of Reductive Aminase from Neosartorya fumigata | 分子名称: | Oxidoreductase, putative | 著者 | Sharma, M, Mangas-Sanchez, J, Turner, N.J, Grogan, G. | 登録日 | 2019-08-16 | 公開日 | 2020-06-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Asymmetric synthesis of primary amines catalyzed by thermotolerant fungal reductive aminases. Chem Sci, 11, 2020
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6RA4
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6TF7
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![BU of 6tf7 by Molmil](/molmil-images/mine/6tf7) | Human galectin-3c in complex with a galactose derivative | 分子名称: | 4-fluoranyl-~{N}-[[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]methyl]naphthalene-1-carboxamide, CHLORIDE ION, Galectin-3, ... | 著者 | Nilsson, U.J, Zetterberg, F, Hakansson, M, Logan, D.T. | 登録日 | 2019-11-13 | 公開日 | 2020-11-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | 3-Substituted 1-Naphthamidomethyl-C-galactosyls Interact with Two Unique Sub-sites for High-Affinity and High-Selectivity Inhibition of Galectin-3. Molecules, 24, 2019
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4P3S
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4P3T
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6RYZ
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![BU of 6ryz by Molmil](/molmil-images/mine/6ryz) | SalL with S-adenosyl methionine | 分子名称: | 1,2-ETHANEDIOL, Adenosyl-chloride synthase, CHLORIDE ION, ... | 著者 | McKean, I, Frese, A, Cuetos, A, Burley, G, Grogan, G. | 登録日 | 2019-06-12 | 公開日 | 2020-04-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | S-Adenosyl Methionine Cofactor Modifications Enhance the Biocatalytic Repertoire of Small Molecule C-Alkylation. Angew.Chem.Int.Ed.Engl., 58, 2019
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6RZF
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![BU of 6rzf by Molmil](/molmil-images/mine/6rzf) | Galectin-3C in complex with ortho-fluoroaryltriazole galactopyranosyl 1-thio-D-glucopyranoside derivative | 分子名称: | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(2-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol, Galectin-3 | 著者 | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | 登録日 | 2019-06-13 | 公開日 | 2020-07-08 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.016 Å) | 主引用文献 | Entropy-Entropy Compensation between the Protein, Ligand, and Solvent Degrees of Freedom Fine-Tunes Affinity in Ligand Binding to Galectin-3C. Jacs Au, 1, 2021
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