5MHD
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5NCZ
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![BU of 5ncz by Molmil](/molmil-images/mine/5ncz) | mPI3Kd IN COMPLEX WITH inh1 | 分子名称: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-[6-[3-[(dimethylamino)methyl]phenyl]-3-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 著者 | Petersen, J. | 登録日 | 2017-03-06 | 公開日 | 2017-06-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration. J. Med. Chem., 60, 2017
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5NCY
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![BU of 5ncy by Molmil](/molmil-images/mine/5ncy) | mPI3Kd IN COMPLEX WITH inh1 | 分子名称: | 1,2-ETHANEDIOL, 4-azanyl-6-[[(1~{S})-1-(3-methyl-5-oxidanylidene-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, ... | 著者 | Petersen, J. | 登録日 | 2017-03-06 | 公開日 | 2017-06-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Design and Synthesis of Soluble and Cell-Permeable PI3K delta Inhibitors for Long-Acting Inhaled Administration. J. Med. Chem., 60, 2017
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7RRD
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![BU of 7rrd by Molmil](/molmil-images/mine/7rrd) | IDO1 IN COMPLEX WITH COMPOUND S-1 | 分子名称: | 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide, Indoleamine 2,3-dioxygenase 1 | 著者 | Lesburg, C.A. | 登録日 | 2021-08-09 | 公開日 | 2022-08-24 | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | 主引用文献 | Oxetane promise delivered: discovery of long acting IDO1 inhibitors suitable for Q3W oral or parenteral dosing To Be Published
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8B6E
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![BU of 8b6e by Molmil](/molmil-images/mine/8b6e) | crystal structure of the DNA-binding short chromatophore-targeted protein sCTP-23166 from Paulinella chromatophora | 分子名称: | 1,2-ETHANEDIOL, SODIUM ION, sCTP-23166 | 著者 | Macorano, L, Applegate, V, Hoeppner, A, Smits, S.H.J, Nowack, E.C.M. | 登録日 | 2022-09-27 | 公開日 | 2023-07-12 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | DNA-binding and protein structure of nuclear factors likely acting in genetic information processing in the Paulinella chromatophore. Proc.Natl.Acad.Sci.USA, 120, 2023
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1P9C
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4V1U
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4V1T
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4V1V
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5AR2
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![BU of 5ar2 by Molmil](/molmil-images/mine/5ar2) | RIP2 Kinase Catalytic Domain (1 - 310) | 分子名称: | CALCIUM ION, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | 著者 | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | 登録日 | 2015-09-23 | 公開日 | 2015-10-21 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.44 Å) | 主引用文献 | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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5AR3
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![BU of 5ar3 by Molmil](/molmil-images/mine/5ar3) | RIP2 Kinase Catalytic Domain (1 - 310) complex with AMP-PCP | 分子名称: | MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | 著者 | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | 登録日 | 2015-09-23 | 公開日 | 2015-10-21 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (3.23 Å) | 主引用文献 | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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6BZ2
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![BU of 6bz2 by Molmil](/molmil-images/mine/6bz2) | Crystal structure of wild-type HIV-1 protease with a novel HIV-1 inhibitor GRL-14213A of 6-5-5-ring fused crown-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | 登録日 | 2017-12-22 | 公開日 | 2018-02-28 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Design of Highly Potent, Dual-Acting and Central-Nervous-System-Penetrating HIV-1 Protease Inhibitors with Excellent Potency against Multidrug-Resistant HIV-1 Variants. ChemMedChem, 13, 2018
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4Z37
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5AR7
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![BU of 5ar7 by Molmil](/molmil-images/mine/5ar7) | RIP2 Kinase Catalytic Domain (1 - 310) complex with Biaryl Urea | 分子名称: | 1-(5-TERT-BUTYL-1,2-OXAZOL-3-YL)-3-(4-PYRIDIN-4-YLOXYPHENYL)UREA, RECEPTOR-INTERACTING SERINE/THREONINE-PROTEIN KINASE 2 | 著者 | Charnley, A.K, Convery, M.A, Lakdawala Shah, A, Jones, E, Hardwicke, P, Bridges, A, Votta, B.J, Gough, P.J, Marquis, R.W, Bertin, J, Casillas, L. | 登録日 | 2015-09-24 | 公開日 | 2015-10-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.71 Å) | 主引用文献 | Crystal Structures of Human Rip2 Kinase Catalytic Domain Complexed with ATP-Competitive Inhibitors: Foundations for Understanding Inhibitor Selectivity. Bioorg.Med.Chem., 23, 2015
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5S8I
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![BU of 5s8i by Molmil](/molmil-images/mine/5s8i) | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N01186d (space group C2) | 分子名称: | N-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide, PH-interacting protein | 著者 | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | 登録日 | 2020-12-17 | 公開日 | 2021-01-13 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | XChem group deposition To Be Published
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5S8E
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![BU of 5s8e by Molmil](/molmil-images/mine/5s8e) | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with N00531b (space group C2) | 分子名称: | 2,3-dihydro-1,4-benzodioxine-5-carboxamide, PH-interacting protein | 著者 | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | 登録日 | 2020-12-17 | 公開日 | 2021-01-13 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | XChem group deposition To Be Published
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5S8N
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![BU of 5s8n by Molmil](/molmil-images/mine/5s8n) | XChem group deposition -- Crystal Structure of the second bromodomain of pleckstrin homology domain interacting protein (PHIP) in complex with E07179c (space group C2) | 分子名称: | 3-methyl-3,4-dihydroquinazolin-2(1H)-one, PH-interacting protein | 著者 | Krojer, T, Talon, R, Fairhead, M, Szykowska, A, Burgess-Brown, N.A, Brennan, P.E, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F. | 登録日 | 2020-12-17 | 公開日 | 2021-01-13 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | XChem group deposition To Be Published
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6QU5
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![BU of 6qu5 by Molmil](/molmil-images/mine/6qu5) | Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb12 | 分子名称: | 1-[(3,4-dichlorophenyl)methyl]imidazole, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | 著者 | McNae, I.W, Dornan, J, Walkinshaw, M.D. | 登録日 | 2019-02-26 | 公開日 | 2020-03-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | 主引用文献 | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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6QU3
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![BU of 6qu3 by Molmil](/molmil-images/mine/6qu3) | Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb360 | 分子名称: | 1-[(3,4-dichlorophenyl)methyl]-7~{H}-pyrrolo[3,2-c]pyridin-4-one, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | 著者 | McNae, I.W, Dornan, J, Walkinshaw, M.D. | 登録日 | 2019-02-26 | 公開日 | 2020-03-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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6QU4
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![BU of 6qu4 by Molmil](/molmil-images/mine/6qu4) | Crystal Structure of Phosphofructokinase from Trypanosoma brucei in complex with an allosteric inhibitor ctcb405 | 分子名称: | 1-[(3,4-dichlorophenyl)methyl]-5-[2-(dimethylamino)ethyl]pyrrolo[3,2-c]pyridin-4-one, ATP-dependent 6-phosphofructokinase, CITRIC ACID, ... | 著者 | McNae, I.W, Dornan, J, Walkinshaw, M.D. | 登録日 | 2019-02-26 | 公開日 | 2020-03-18 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Fast acting allosteric phosphofructokinase inhibitors block trypanosome glycolysis and cure acute African trypanosomiasis in mice. Nat Commun, 12, 2021
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4H22
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6YXJ
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8E6D
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![BU of 8e6d by Molmil](/molmil-images/mine/8e6d) | Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor | 分子名称: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | 著者 | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E61
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![BU of 8e61 by Molmil](/molmil-images/mine/8e61) | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl sulfane inhibitor | 分子名称: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | 著者 | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6B
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![BU of 8e6b by Molmil](/molmil-images/mine/8e6b) | Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | 分子名称: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | 著者 | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | 登録日 | 2022-08-22 | 公開日 | 2022-09-07 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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