8BXC
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![BU of 8bxc by Molmil](/molmil-images/mine/8bxc) | Crystal structure of JAK2 JH1 in complex with itacitinib | 分子名称: | Itacitinib, MALONATE ION, Tyrosine-protein kinase JAK2 | 著者 | Haikarainen, T. | 登録日 | 2022-12-08 | 公開日 | 2023-12-20 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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8BX9
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![BU of 8bx9 by Molmil](/molmil-images/mine/8bx9) | Crystal structure of JAK2 JH1 in complex with ilginatinib | 分子名称: | DIMETHYL SULFOXIDE, Ilginatinib, Tyrosine-protein kinase JAK2 | 著者 | Haikarainen, T. | 登録日 | 2022-12-08 | 公開日 | 2023-12-20 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Functional and Structural Characterization of Clinical-Stage Janus Kinase 2 Inhibitors Identifies Determinants for Drug Selectivity. J.Med.Chem., 67, 2024
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1AGE
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![BU of 1age by Molmil](/molmil-images/mine/1age) | ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKKYRL-7R MUTATION) | 分子名称: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKKYRL - 7R MUTATION) | 著者 | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | 登録日 | 1997-03-24 | 公開日 | 1997-06-16 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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1AGD
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![BU of 1agd by Molmil](/molmil-images/mine/1agd) | ANTAGONIST HIV-1 GAG PEPTIDES INDUCE STRUCTURAL CHANGES IN HLA B8-HIV-1 GAG PEPTIDE (GGKKKYKL-INDEX PEPTIDE) | 分子名称: | B*0801, BETA-2 MICROGLOBULIN, HIV-1 GAG PEPTIDE (GGKKKYKL - INDEX PEPTIDE) | 著者 | Reid, S.W, Mcadam, S, Smith, K.J, Klenerman, P, O'Callaghan, C.A, Harlos, K, Jakobsen, B.K, Mcmichael, A.J, Bell, J, Stuart, D.I, Jones, E.Y. | 登録日 | 1997-03-24 | 公開日 | 1997-06-16 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Antagonist HIV-1 Gag peptides induce structural changes in HLA B8. J.Exp.Med., 184, 1996
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6XZ8
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![BU of 6xz8 by Molmil](/molmil-images/mine/6xz8) | Structure of aldosterone synthase (CYP11B2) in complex with N-[(1R)-1-[5-(6-chloro-1,1-dimethyl-3-oxo-isoindolin-2-yl)-3-pyridyl]ethyl]methanesulfonamide | 分子名称: | Cytochrome P450 11B2, mitochondrial, HEME C, ... | 著者 | Kuglstatter, A, Joseph, C, Benz, J. | 登録日 | 2020-02-03 | 公開日 | 2020-06-24 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors. J.Med.Chem., 63, 2020
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6X8E
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![BU of 6x8e by Molmil](/molmil-images/mine/6x8e) | Crystal structure of JAK2 with Compound 11 | 分子名称: | Tyrosine-protein kinase JAK2, [3-{4-[6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]-1H-pyrazol-1-yl}-1-(2,2,2-trifluoroethyl)azetidin-3-yl]acetonitrile | 著者 | Vajdos, F.F, Knafels, J.D. | 登録日 | 2020-06-01 | 公開日 | 2020-11-25 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Discovery of Tyrosine Kinase 2 (TYK2) Inhibitor (PF-06826647) for the Treatment of Autoimmune Diseases. J.Med.Chem., 63, 2020
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7NM1
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![BU of 7nm1 by Molmil](/molmil-images/mine/7nm1) | |
7NM3
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![BU of 7nm3 by Molmil](/molmil-images/mine/7nm3) | |
7NLA
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![BU of 7nla by Molmil](/molmil-images/mine/7nla) | |
7NK5
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![BU of 7nk5 by Molmil](/molmil-images/mine/7nk5) | |
7NLE
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![BU of 7nle by Molmil](/molmil-images/mine/7nle) | |
7NJ9
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![BU of 7nj9 by Molmil](/molmil-images/mine/7nj9) | |
7NJB
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![BU of 7njb by Molmil](/molmil-images/mine/7njb) | |
7NM9
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![BU of 7nm9 by Molmil](/molmil-images/mine/7nm9) | |
7NK3
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![BU of 7nk3 by Molmil](/molmil-images/mine/7nk3) | |
6XZ9
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![BU of 6xz9 by Molmil](/molmil-images/mine/6xz9) | Structure of aldosterone synthase (CYP11B2) in complex with 5-chloro-3,3-dimethyl-2-[5-[1-(1-methylpyrazole-4-carbonyl)azetidin-3-yl]oxy-3-pyridyl]isoindolin-1-one | 分子名称: | 5-chloranyl-3,3-dimethyl-2-[5-[1-(1-methylpyrazol-4-yl)carbonylazetidin-3-yl]oxypyridin-3-yl]isoindol-1-one, Cytochrome P450 11B2, mitochondrial, ... | 著者 | Kuglstatter, A, Joseph, C, Benz, J. | 登録日 | 2020-02-03 | 公開日 | 2020-06-24 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | 主引用文献 | Discovery of 3-Pyridyl Isoindolin-1-one Derivatives as Potent, Selective, and Orally Active Aldosterone Synthase (CYP11B2) Inhibitors. J.Med.Chem., 63, 2020
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8C25
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![BU of 8c25 by Molmil](/molmil-images/mine/8c25) | purine nucleoside phosphorylase in complex with JS-375 | 分子名称: | CHLORIDE ION, GLYCEROL, Purine nucleoside phosphorylase, ... | 著者 | Djukic, S, Pachl, P, Rezacova, P. | 登録日 | 2022-12-21 | 公開日 | 2023-05-31 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Design, Synthesis, Biological Evaluation, and Crystallographic Study of Novel Purine Nucleoside Phosphorylase Inhibitors. J.Med.Chem., 66, 2023
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8EKT
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![BU of 8ekt by Molmil](/molmil-images/mine/8ekt) | CYP51 from Acanthamoeba castellanii in complex with the tetrazole-based IND inhibitor VT-1161(VT1) | 分子名称: | (R)-2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1-(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol, PROTOPORPHYRIN IX CONTAINING FE, sterol 14a-demethylase | 著者 | Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | 登録日 | 2022-09-21 | 公開日 | 2023-08-02 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Identification of Potent and Selective Inhibitors of Acanthamoeba : Structural Insights into Sterol 14 alpha-Demethylase as a Key Drug Target. J.Med.Chem., 67, 2024
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7NMH
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![BU of 7nmh by Molmil](/molmil-images/mine/7nmh) | |
6LEH
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![BU of 6leh by Molmil](/molmil-images/mine/6leh) | |
8CC7
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![BU of 8cc7 by Molmil](/molmil-images/mine/8cc7) | Mouse serotonin 5-HT3A receptor in complex with PZ-1939 | 分子名称: | 1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Lopez-Sanchez, U, Nury, H. | 登録日 | 2023-01-26 | 公開日 | 2023-10-11 | 最終更新日 | 2023-11-22 | 実験手法 | ELECTRON MICROSCOPY (3 Å) | 主引用文献 | Superiority of the Triple-Acting 5-HT 6 R/5-HT 3 R Antagonist and MAO-B Reversible Inhibitor PZ-1922 over 5-HT 6 R Antagonist Intepirdine in Alleviation of Cognitive Deficits in Rats. J.Med.Chem., 66, 2023
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8CC6
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![BU of 8cc6 by Molmil](/molmil-images/mine/8cc6) | Mouse serotonin 5-HT3A receptor in complex with PZ-1922 | 分子名称: | 1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Lopez-Sanchez, U, Nury, H. | 登録日 | 2023-01-26 | 公開日 | 2023-10-11 | 最終更新日 | 2023-11-22 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Superiority of the Triple-Acting 5-HT 6 R/5-HT 3 R Antagonist and MAO-B Reversible Inhibitor PZ-1922 over 5-HT 6 R Antagonist Intepirdine in Alleviation of Cognitive Deficits in Rats. J.Med.Chem., 66, 2023
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8FIU
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![BU of 8fiu by Molmil](/molmil-images/mine/8fiu) | Potent long-acting inhibitors targeting HIV-1 capsid based on a versatile quinazolin-4-one scaffold | 分子名称: | 1,2-ETHANEDIOL, HIV-1 capsid, N-[(1S)-1-{(3P)-3-{4-chloro-3-[(methanesulfonyl)amino]-1-methyl-1H-indazol-7-yl}-7-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-oxo-3,4-dihydroquinazolin-2-yl}-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-3-(difluoromethyl)-5,5-difluoro-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | 著者 | Nolte, R.T. | 登録日 | 2022-12-16 | 公開日 | 2023-02-15 | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | 主引用文献 | Potent Long-Acting Inhibitors Targeting the HIV-1 Capsid Based on a Versatile Quinazolin-4-one Scaffold. J.Med.Chem., 66, 2023
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6Y3U
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![BU of 6y3u by Molmil](/molmil-images/mine/6y3u) | Crystal structure of PPARgamma in complex with compound (R)-16 | 分子名称: | (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma | 著者 | Chaikuad, A, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-02-18 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode. J.Med.Chem., 63, 2020
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6P7I
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![BU of 6p7i by Molmil](/molmil-images/mine/6p7i) | Crystal structure of Human PRMT6 in complex with S-Adenosyl-L-Homocysteine and YS17-117 Compound | 分子名称: | GLYCEROL, N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide, N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]propanamide, ... | 著者 | Halabelian, L, Dong, A, Zeng, H, Li, Y, Seitova, A, Hutchinson, A, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | 登録日 | 2019-06-05 | 公開日 | 2019-06-26 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of a First-in-Class Protein Arginine Methyltransferase 6 (PRMT6) Covalent Inhibitor J.Med.Chem., 63, 2020
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