4HCV
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![BU of 4hcv by Molmil](/molmil-images/mine/4hcv) | Crystal structure of ITK in complex with compound 53 | 分子名称: | 3-{4-amino-1-[(3S)-1-propanoylpiperidin-3-yl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-N-[4-(propan-2-yl)phenyl]benzamide, Tyrosine-protein kinase ITK/TSK | 著者 | Han, S, Caspers, N. | 登録日 | 2012-10-01 | 公開日 | 2012-11-14 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Covalent inhibitors of interleukin-2 inducible T cell kinase (itk) with nanomolar potency in a whole-blood assay. J.Med.Chem., 55, 2012
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9EO0
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![BU of 9eo0 by Molmil](/molmil-images/mine/9eo0) | Small-Molecule Inhibitors of Programmed Cell Death-1/Programmed Death-Ligand 1 | 分子名称: | Programmed cell death 1 ligand 1, SULFATE ION, ~{N}-[3-[3-[[5-[(2-hydroxyethylamino)methyl]pyridin-2-yl]carbonylamino]-2-methyl-phenyl]-2-methyl-phenyl]-5-[[3-(methylsulfonylamino)propylamino]methyl]pyridine-2-carboxamide | 著者 | Plewka, J, Hec, A, Sitar, T, Holak, T. | 登録日 | 2024-03-14 | 公開日 | 2024-06-19 | 最終更新日 | 2024-07-03 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Nonsymmetrically Substituted 1,1'-Biphenyl-Based Small Molecule Inhibitors of the PD-1/PD-L1 Interaction. Acs Med.Chem.Lett., 15, 2024
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2FDP
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![BU of 2fdp by Molmil](/molmil-images/mine/2fdp) | Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor | 分子名称: | Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE | 著者 | Yang, W, Lu, W, Lu, Y, Zhong, M, Sun, J, Thomas, A.E, Wilkinson, J.M, Fucini, R.V, Lam, M, Randal, M, Shi, X.P, Jacobs, J.W, McDowell, R.S, Gordon, E.M, Ballinger, M.D. | 登録日 | 2005-12-14 | 公開日 | 2006-01-24 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1. J.Med.Chem., 49, 2006
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3WQR
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3WQQ
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3WQS
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1TOW
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![BU of 1tow by Molmil](/molmil-images/mine/1tow) | Crystal structure of human adipocyte fatty acid binding protein in complex with a carboxylic acid ligand | 分子名称: | 4-(9H-CARBAZOL-9-YL)BUTANOIC ACID, Fatty acid-binding protein, adipocyte | 著者 | Lehmann, F, Haile, S, Axen, E, Medina, C, Uppenberg, J, Svensson, S, Lundback, T, Rondahl, L, Barf, T. | 登録日 | 2004-06-15 | 公開日 | 2004-08-24 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of inhibitors of human adipocyte fatty acid-binding protein, a potential type 2 diabetes target. Bioorg.Med.Chem.Lett., 14, 2004
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2FQO
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![BU of 2fqo by Molmil](/molmil-images/mine/2fqo) | Crystal structure of B. subtilis LuxS in complex with (2S)-2-Amino-4-[(2R,3R)-2,3-dihydroxy-3-N- hydroxycarbamoyl-propylmercapto]butyric acid | 分子名称: | (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID, COBALT (II) ION, S-ribosylhomocysteine lyase, ... | 著者 | Shen, G, Rajan, R, Zhu, J, Bell, C.E, Pei, D. | 登録日 | 2006-01-18 | 公開日 | 2006-05-30 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Design and Synthesis of Substrate and Intermediate Analogue Inhibitors of S-Ribosylhomocysteinase J.Med.Chem., 49, 2006
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2Z4B
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![BU of 2z4b by Molmil](/molmil-images/mine/2z4b) | Estrogen receptor beta ligand-binding domain complexed to a benzopyran ligand | 分子名称: | (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor beta | 著者 | Wang, Y. | 登録日 | 2007-06-14 | 公開日 | 2007-08-07 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | 主引用文献 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: Synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification. Bioorg.Med.Chem.Lett., 17, 2007
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2Q70
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![BU of 2q70 by Molmil](/molmil-images/mine/2q70) | Estrogen receptor alpha ligand-binding domain complxed to a benzopyran ligand | 分子名称: | (3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL, Estrogen receptor | 著者 | Wang, Y. | 登録日 | 2007-06-05 | 公開日 | 2007-08-07 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Benzopyrans as selective estrogen receptor beta agonists (SERBAs). Part 3: synthesis of cyclopentanone and cyclohexanone intermediates for C-ring modification. Bioorg.Med.Chem.Lett., 17, 2007
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2R9C
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![BU of 2r9c by Molmil](/molmil-images/mine/2r9c) | Calpain 1 proteolytic core inactivated by ZLAK-3001, an alpha-ketoamide | 分子名称: | CALCIUM ION, CHLORIDE ION, Calpain-1 catalytic subunit, ... | 著者 | Qian, J, Campbell, R.L, Davies, P.L. | 登録日 | 2007-09-12 | 公開日 | 2008-08-26 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Cocrystal structures of primed side-extending alpha-ketoamide inhibitors reveal novel calpain-inhibitor aromatic interactions. J.Med.Chem., 51, 2008
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2R9F
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![BU of 2r9f by Molmil](/molmil-images/mine/2r9f) | Calpain 1 proteolytic core inactivated by ZLAK-3002, an alpha-ketoamide | 分子名称: | CALCIUM ION, CHLORIDE ION, Calpain-1 catalytic subunit, ... | 著者 | Qian, J, Campbell, R.L, Davies, P.L. | 登録日 | 2007-09-12 | 公開日 | 2008-08-26 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Cocrystal structures of primed side-extending alpha-ketoamide inhibitors reveal novel calpain-inhibitor aromatic interactions. J.Med.Chem., 51, 2008
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4S0U
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![BU of 4s0u by Molmil](/molmil-images/mine/4s0u) | Crystal structure of NKG2D in complex with ULBP6 | 分子名称: | NKG2-D type II integral membrane protein, Retinoic acid early transcript 1L protein | 著者 | Mohammed, F, Willcox, B.E. | 登録日 | 2015-01-06 | 公開日 | 2016-04-20 | 最終更新日 | 2017-06-14 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | A disease-linked ULBP6 polymorphism inhibits NKG2D-mediated target cell killing by enhancing the stability of NKG2D ligand binding. Sci Signal, 10, 2017
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2ACV
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![BU of 2acv by Molmil](/molmil-images/mine/2acv) | Crystal Structure of Medicago truncatula UGT71G1 | 分子名称: | URIDINE-5'-DIPHOSPHATE, triterpene UDP-glucosyl transferase UGT71G1 | 著者 | Shao, H, He, X, Achnine, L, Blount, J.W, Dixon, R.A, Wang, X. | 登録日 | 2005-07-19 | 公開日 | 2005-11-15 | 最終更新日 | 2024-02-14 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal Structures of a Multifunctional Triterpene/Flavonoid Glycosyltransferase from Medicago truncatula. Plant Cell, 17, 2005
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7YG3
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![BU of 7yg3 by Molmil](/molmil-images/mine/7yg3) | Crystal structure of HLA-B*13:01 | 分子名称: | ARG-GLN-ASP-ILE-LEU-ASP-LEU-TRP-ILE, Beta-2-microglobulin, MHC class I antigen | 著者 | Wang, H.S, Ouyang, S.Y. | 登録日 | 2022-07-11 | 公開日 | 2023-07-26 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Functional and structural characteristics of HLA-B*13:01-mediated specific T cells reaction in dapsone-induced drug hypersensitivity. J.Biomed.Sci., 29, 2022
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4JV9
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![BU of 4jv9 by Molmil](/molmil-images/mine/4jv9) | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one | 分子名称: | (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | 登録日 | 2013-03-25 | 公開日 | 2013-05-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
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4JV7
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![BU of 4jv7 by Molmil](/molmil-images/mine/4jv7) | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one | 分子名称: | (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | 登録日 | 2013-03-25 | 公開日 | 2013-05-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
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4JVR
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![BU of 4jvr by Molmil](/molmil-images/mine/4jvr) | Co-crystal structure of MDM2 with inhibitor (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide | 分子名称: | (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2 | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | 登録日 | 2013-03-26 | 公開日 | 2013-05-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
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4JVE
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![BU of 4jve by Molmil](/molmil-images/mine/4jve) | Co-crystal structure of MDM2 with inhibitor (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid | 分子名称: | (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid, E3 ubiquitin-protein ligase Mdm2 | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | 登録日 | 2013-03-25 | 公開日 | 2013-05-01 | 最終更新日 | 2013-06-05 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
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8EX5
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8EX6
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![BU of 8ex6 by Molmil](/molmil-images/mine/8ex6) | Human S1P transporter Spns2 in an inward-facing open conformation (state 1*) | 分子名称: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2 | 著者 | Ahmed, S, Zhao, H, Dai, Y, Lee, C.H. | 登録日 | 2022-10-24 | 公開日 | 2023-05-31 | 最終更新日 | 2024-06-19 | 実験手法 | ELECTRON MICROSCOPY (3.54 Å) | 主引用文献 | Structural and functional insights into Spns2-mediated transport of sphingosine-1-phosphate. Cell, 186, 2023
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8EX7
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8EX4
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![BU of 8ex4 by Molmil](/molmil-images/mine/8ex4) | Human S1P transporter Spns2 in an inward-facing open conformation (state 1) | 分子名称: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Sphingosine-1-phosphate transporter SPNS2 | 著者 | Ahmed, S, Zhao, H, Dai, Y, Lee, C.H. | 登録日 | 2022-10-24 | 公開日 | 2023-05-31 | 最終更新日 | 2024-06-19 | 実験手法 | ELECTRON MICROSCOPY (2.93 Å) | 主引用文献 | Structural and functional insights into Spns2-mediated transport of sphingosine-1-phosphate. Cell, 186, 2023
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8EX8
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5KSJ
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![BU of 5ksj by Molmil](/molmil-images/mine/5ksj) | Crystal structure of deoxygenated hemoglobin in complex with Sphingosine phosphate | 分子名称: | (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | 著者 | Ahmed, M.H, Safo, M.K, Xia, Y. | 登録日 | 2016-07-08 | 公開日 | 2017-07-26 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural and Functional Insight of Sphingosine 1-Phosphate-Mediated Pathogenic Metabolic Reprogramming in Sickle Cell Disease. Sci Rep, 7, 2017
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