6ROE
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![BU of 6roe by Molmil](/molmil-images/mine/6roe) | Human Carbonic Anhydrase II in complex with fluorinated benzenesulfonamide | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 2,6-DIFLUOROBENZENESULFONAMIDE, Carbonic anhydrase 2, ... | 著者 | Gloeckner, S, Heine, A, Klebe, G. | 登録日 | 2019-05-12 | 公開日 | 2020-04-15 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (0.939 Å) | 主引用文献 | The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules, 10, 2020
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5R3L
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![BU of 5r3l by Molmil](/molmil-images/mine/5r3l) | PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 45, DMSO-Free | 分子名称: | Endothiapepsin | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | 登録日 | 2020-02-13 | 公開日 | 2020-06-03 | 最終更新日 | 2020-07-08 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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6Q6T
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7FYG
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![BU of 7fyg by Molmil](/molmil-images/mine/7fyg) | Crystal Structure of human FABP4 in complex with 6-benzyl-2H-1,2,4-triazine-3,5-dithione | 分子名称: | 1,2-ETHANEDIOL, 6-benzyl-1,2,4-triazine-3,5(2H,4H)-dithione, Fatty acid-binding protein, ... | 著者 | Ehler, A, Benz, J, Obst, U, Koch, W, Rudolph, M.G. | 登録日 | 2023-04-27 | 公開日 | 2023-06-14 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Crystal Structure of a human FABP4 complex To be published
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3HGP
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![BU of 3hgp by Molmil](/molmil-images/mine/3hgp) | Structure of porcine pancreatic elastase complexed with a potent peptidyl inhibitor FR130180 determined by high resolution crystallography | 分子名称: | 4-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxo-pentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamoyl]benzoic acid, CALCIUM ION, Elastase-1, ... | 著者 | Tamada, T, Kinoshita, T, Kuroki, R, Tada, T. | 登録日 | 2009-05-14 | 公開日 | 2009-07-28 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Combined High-Resolution Neutron and X-ray Analysis of Inhibited Elastase Confirms the Active-Site Oxyanion Hole but Rules against a Low-Barrier Hydrogen Bond J.Am.Chem.Soc., 131, 2009
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5R1V
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![BU of 5r1v by Molmil](/molmil-images/mine/5r1v) | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry C04, DMSO-free | 分子名称: | 2-hydrazinyl-4-methoxypyrimidine, Endothiapepsin | 著者 | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | 登録日 | 2020-02-13 | 公開日 | 2020-06-03 | 最終更新日 | 2020-07-08 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5OU0
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![BU of 5ou0 by Molmil](/molmil-images/mine/5ou0) | Crystal structure of human AKR1B1 complexed with NADP+ and compound 37 | 分子名称: | 2-[5-(4-chlorophenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | 著者 | Cousido-Siah, A, Ruiz, F.X, Mitschler, A, Metwally, K, Podjarny, A. | 登録日 | 2017-08-23 | 公開日 | 2018-05-09 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Design, synthesis, structure-activity relationships and X-ray structural studies of novel 1-oxopyrimido[4,5-c]quinoline-2-acetic acid derivatives as selective and potent inhibitors of human aldose reductase. Eur J Med Chem, 152, 2018
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1IEE
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![BU of 1iee by Molmil](/molmil-images/mine/1iee) | STRUCTURE OF TETRAGONAL HEN EGG WHITE LYSOZYME AT 0.94 A FROM CRYSTALS GROWN BY THE COUNTER-DIFFUSION METHOD | 分子名称: | CHLORIDE ION, LYSOZYME C, SODIUM ION | 著者 | Sauter, C, Otalora, F, Gavira, J.-A, Vidal, O, Giege, R, Garcia-Ruiz, J.-M. | 登録日 | 2001-04-09 | 公開日 | 2001-08-08 | 最終更新日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Structure of tetragonal hen egg-white lysozyme at 0.94 A from crystals grown by the counter-diffusion method. Acta Crystallogr.,Sect.D, 57, 2001
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2BT9
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![BU of 2bt9 by Molmil](/molmil-images/mine/2bt9) | Lectin from Ralstonia solanacearum complexed with Me-fucoside | 分子名称: | LECTIN, methyl alpha-L-fucopyranoside | 著者 | Mitchell, E.P, Kostlanova, N, Wimmerova, M, Imberty, A. | 登録日 | 2005-05-27 | 公開日 | 2005-06-02 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | The fucose-binding lectin from Ralstonia solanacearum. A new type of beta-propeller architecture formed by oligomerization and interacting with fucoside, fucosyllactose, and plant xyloglucan. J. Biol. Chem., 280, 2005
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7OL5
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![BU of 7ol5 by Molmil](/molmil-images/mine/7ol5) | |
7A31
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7A2O
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![BU of 7a2o by Molmil](/molmil-images/mine/7a2o) | |
7A2Q
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![BU of 7a2q by Molmil](/molmil-images/mine/7a2q) | |
5IBN
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4QB3
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![BU of 4qb3 by Molmil](/molmil-images/mine/4qb3) | Crystal structure of the first bromodomain of human BRD4 in complex with Olinone | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-[4-(1-oxo-1,2,3,4-tetrahydro-5H-pyrido[4,3-b]indol-5-yl)butyl]acetamide | 著者 | Plotnikov, A.N, Joshua, J, Zhou, M.-M. | 登録日 | 2014-05-06 | 公開日 | 2015-04-22 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Selective chemical modulation of gene transcription favors oligodendrocyte lineage progression. Chem.Biol., 21, 2014
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3QMA
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![BU of 3qma by Molmil](/molmil-images/mine/3qma) | Blackfin tuna myoglobin imidazole complex, atomic resolution | 分子名称: | 1,2-ETHANEDIOL, IMIDAZOLE, Myoglobin, ... | 著者 | de Serrano, V.S, Rodriguez, M.M, Schreiter, E.R. | 登録日 | 2011-02-03 | 公開日 | 2012-02-08 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | High Resolution Structures of Blackfin Tuna Myoglobin To be Published
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2UU8
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![BU of 2uu8 by Molmil](/molmil-images/mine/2uu8) | X-ray structure of Ni, Ca concanavalin A at Ultra-high resolution (0. 94A) | 分子名称: | CALCIUM ION, CONCANAVALIN, NICKEL (II) ION | 著者 | Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R. | 登録日 | 2007-03-01 | 公開日 | 2007-07-31 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | The Determination of Protonation States in Proteins. Acta Crystallogr.,Sect.D, 63, 2007
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8CNP
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6SBL
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![BU of 6sbl by Molmil](/molmil-images/mine/6sbl) | Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide | 分子名称: | (4-CARBOXYPHENYL)(CHLORO)MERCURY, 4-hexylbenzenesulfonamide, CITRATE ANION, ... | 著者 | Gloeckner, S, Ngo, K, Heine, A, Klebe, G. | 登録日 | 2019-07-21 | 公開日 | 2020-08-26 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Human Carbonic Anhydrase II in complex with 4-hexylbenzenesulfonamide To Be Published
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6JGH
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![BU of 6jgh by Molmil](/molmil-images/mine/6jgh) | Crystal structure of the F99S/M153T/V163A/T203I variant of GFP at 0.94 A | 分子名称: | CHLORIDE ION, Green fluorescent protein | 著者 | Eki, H, Tai, Y, Takaba, K, Hanazono, Y, Miki, K, Takeda, K. | 登録日 | 2019-02-14 | 公開日 | 2019-04-17 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Subatomic resolution X-ray structures of green fluorescent protein. Iucrj, 6, 2019
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7APS
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![BU of 7aps by Molmil](/molmil-images/mine/7aps) | The Fk1 domain of FKBP51 in complex with (2S)-2-((1S,5R,6R)-10-((3,5-dichlorophenyl)sulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)propanoic acid | 分子名称: | (2~{S})-2-[(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethyl-2-oxidanylidene-3,10-diazabicyclo[4.3.1]decan-3-yl]propanoic acid, Peptidyl-prolyl cis-trans isomerase FKBP5 | 著者 | Kolos, M.J, Pomplun, S, Riess, B, Purder, P, Voll, M.A, Merz, S, Bracher, A, Meyners, C, Krewald, V, Hausch, F. | 登録日 | 2020-10-19 | 公開日 | 2021-11-03 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Picomolar FKBP inhibitors enabled by a single water-displacing methyl group in bicyclic [4.3.1] aza-amides. Chem Sci, 12, 2021
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3M4H
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![BU of 3m4h by Molmil](/molmil-images/mine/3m4h) | Human Aldose Reductase mutant T113V complexed with IDD388 | 分子名称: | (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5-CHLOROPHENOXY)ACETIC ACID, Aldose reductase, BROMIDE ION, ... | 著者 | Koch, C, Heine, A, Klebe, G. | 登録日 | 2010-03-11 | 公開日 | 2010-12-15 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Tracing the detail: how mutations affect binding modes and thermodynamic signatures of closely related aldose reductase inhibitors J.Mol.Biol., 406, 2011
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8QXQ
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![BU of 8qxq by Molmil](/molmil-images/mine/8qxq) | PsiM in complex with SAH and psilocybin | 分子名称: | CHLORIDE ION, Psilocybin synthase, S-ADENOSYL-L-HOMOCYSTEINE, ... | 著者 | Werten, S, Hudspeth, J, Rupp, B. | 登録日 | 2023-10-24 | 公開日 | 2024-04-03 | 最終更新日 | 2024-04-10 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Methyl transfer in psilocybin biosynthesis. Nat Commun, 15, 2024
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1KWF
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![BU of 1kwf by Molmil](/molmil-images/mine/1kwf) | Atomic Resolution Structure of an Inverting Glycosidase in Complex with Substrate | 分子名称: | Endoglucanase A, beta-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-4)-beta-D-glucopyranose | 著者 | Guerin, D.M.A, Lascombe, M.-B, Costabel, M, Souchon, H, Lamzin, V, Beguin, P, Alzari, P.M. | 登録日 | 2002-01-29 | 公開日 | 2002-03-13 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Atomic (0.94 A) resolution structure of an inverting glycosidase in complex with substrate. J.Mol.Biol., 316, 2002
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5SAN
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![BU of 5san by Molmil](/molmil-images/mine/5san) | Endothiapepsin in complex with compound FU5-4 | 分子名称: | (2Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazine-1-carboximidamide, Endothiapepsin, GLYCEROL | 著者 | Wollenhaupt, J, Metz, A, Messini, N, Barthel, T, Klebe, G, Weiss, M.S. | 登録日 | 2021-05-28 | 公開日 | 2021-09-01 | 最終更新日 | 2021-09-29 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77, 2021
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