5C5X
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![BU of 5c5x by Molmil](/molmil-images/mine/5c5x) | CRYSTAL STRUCTURE OF THE S156E MUTANT OF HUMAN AQUAPORIN 5 | 分子名称: | Aquaporin-5, O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine | 著者 | Kitchen, P, Oeberg, F, Sjoehamn, J, Hedfalk, K, Bill, R.M, Conner, A.C, Conner, M.T, Toernroth-Horsefield, S. | 登録日 | 2015-06-22 | 公開日 | 2015-12-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Plasma Membrane Abundance of Human Aquaporin 5 Is Dynamically Regulated by Multiple Pathways. Plos One, 10, 2015
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5DYE
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![BU of 5dye by Molmil](/molmil-images/mine/5dye) | CRYSTAL STRUCTURE OF THE FULL LENGTH S156E MUTANT OF HUMAN AQUAPORIN 5 | 分子名称: | Aquaporin-5, O-[(S)-{[(2S)-2-(hexanoyloxy)-3-(tetradecanoyloxy)propyl]oxy}(hydroxy)phosphoryl]-D-serine | 著者 | Kitchen, P, Oeberg, F, Sjoehamn, J, Hedfalk, K, Bill, R.M, Conner, A.C, Conner, M.T, Toernroth-Horsefield, S. | 登録日 | 2015-09-24 | 公開日 | 2015-12-02 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Plasma Membrane Abundance of Human Aquaporin 5 Is Dynamically Regulated by Multiple Pathways. Plos One, 10, 2015
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8TXG
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![BU of 8txg by Molmil](/molmil-images/mine/8txg) | Crystal structure of KRAS G12D in complex with GDP and compound 8 | 分子名称: | (4M)-4-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-7-fluoro-1,3-benzothiazol-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Chen, P, Irimia, A, Yang, Z. | 登録日 | 2023-08-23 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8TXH
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![BU of 8txh by Molmil](/molmil-images/mine/8txh) | Crystal structure of KRAS G12D in complex with GDP and compound 14 | 分子名称: | (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Chen, P, Irimia, A, Yang, Z. | 登録日 | 2023-08-23 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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8TXE
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![BU of 8txe by Molmil](/molmil-images/mine/8txe) | Crystal structure of KRAS G12D in complex with GDP and compound 5 | 分子名称: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Chen, P, Irimia, A, Yang, Z. | 登録日 | 2023-08-23 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors. Acs Med.Chem.Lett., 14, 2023
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7K6M
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![BU of 7k6m by Molmil](/molmil-images/mine/7k6m) | Crystal structure of PI3Kalpha selective Inhibitor PF-06843195 | 分子名称: | 2,2-difluoroethyl (3S)-3-{[2'-amino-5-fluoro-2-(morpholin-4-yl)[4,5'-bipyrimidin]-6-yl]amino}-3-(hydroxymethyl)pyrrolidine-1-carboxylate, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | 登録日 | 2020-09-21 | 公開日 | 2021-01-06 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.413 Å) | 主引用文献 | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K6O
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![BU of 7k6o by Molmil](/molmil-images/mine/7k6o) | Crystal structure of PI3Kalpha inhibitor 10-5429 | 分子名称: | (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-N-methylpyrrolidine-1-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | 登録日 | 2020-09-21 | 公開日 | 2021-01-06 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.738 Å) | 主引用文献 | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K71
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![BU of 7k71 by Molmil](/molmil-images/mine/7k71) | Crystal structure of PI3Kalpha inhibitor 4-0686 | 分子名称: | 2-(morpholin-4-yl)[4,5'-bipyrimidin]-2'-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | 登録日 | 2020-09-21 | 公開日 | 2021-01-06 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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7K6N
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![BU of 7k6n by Molmil](/molmil-images/mine/7k6n) | Crystal structure of PI3Kalpha selective Inhibitor 11-1575 | 分子名称: | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, tert-butyl (3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidine-1-carboxylate | 著者 | Chen, P, Brooun, A, Deng, Y.L, Grodsky, N, Kaiser, S.E. | 登録日 | 2020-09-21 | 公開日 | 2021-01-06 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | 主引用文献 | Structure-Based Drug Design and Synthesis of PI3K alpha-Selective Inhibitor (PF-06843195). J.Med.Chem., 64, 2021
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8IVB
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![BU of 8ivb by Molmil](/molmil-images/mine/8ivb) | K113-Ubiquitinated BAK | 分子名称: | Bcl-2 homologous antagonist/killer, Ubiquitin | 著者 | Dong, X, Cheng, P, Hou, Y.Z, Chen, Y.K, Liu, Z. | 登録日 | 2023-03-26 | 公開日 | 2024-01-31 | 最終更新日 | 2024-05-15 | 実験手法 | SOLUTION NMR | 主引用文献 | Parkin-mediated ubiquitination inhibits BAK apoptotic activity by blocking its canonical hydrophobic groove. Commun Biol, 6, 2023
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4RVR
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![BU of 4rvr by Molmil](/molmil-images/mine/4rvr) | Crystal Structure of the bromodomain of human BAZ2B in complex WITH GSK2801 | 分子名称: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-propoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2014-11-27 | 公開日 | 2014-12-10 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR4
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![BU of 4ir4 by Molmil](/molmil-images/mine/4ir4) | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone (GSK2834113A) | 分子名称: | 1,2-ETHANEDIOL, 1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-01-14 | 公開日 | 2013-01-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR5
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![BU of 4ir5 by Molmil](/molmil-images/mine/4ir5) | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone (GSK2847449A) | 分子名称: | 1,2-ETHANEDIOL, 1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-01-14 | 公開日 | 2013-01-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR3
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![BU of 4ir3 by Molmil](/molmil-images/mine/4ir3) | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone (GSK2833282A) | 分子名称: | 1,2-ETHANEDIOL, 1-[7-amino-1-(pyrimidin-2-yl)indolizin-3-yl]ethanone, Bromodomain adjacent to zinc finger domain protein 2B, ... | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-01-14 | 公開日 | 2013-01-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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4IR6
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![BU of 4ir6 by Molmil](/molmil-images/mine/4ir6) | Crystal Structure of the bromodomain of human BAZ2B in complex with 1-{1-[2-(METHYLSULFONYL)PHENYL]-7-PHENOXYINDOLIZIN-3-YL}ETHANONE (GSK2838097A) | 分子名称: | 1,2-ETHANEDIOL, 1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone, Bromodomain adjacent to zinc finger domain protein 2B | 著者 | Chaikuad, A, Felletar, I, Chung, C.W, Drewry, D, Chen, P, Filippakopoulos, P, Fedorov, O, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2013-01-14 | 公開日 | 2013-01-23 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery and Characterization of GSK2801, a Selective Chemical Probe for the Bromodomains BAZ2A and BAZ2B. J.Med.Chem., 59, 2016
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6K62
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![BU of 6k62 by Molmil](/molmil-images/mine/6k62) | |
8FTC
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![BU of 8ftc by Molmil](/molmil-images/mine/8ftc) | Crystal structure of main protease of SARS-CoV-2 complexed with inhibitor | 分子名称: | (1R,2S,5S)-3-[N-(difluoroacetyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | 著者 | Chen, P, Khan, M.B, Lu, J, Arutyunova, E, Young, H.S, Lemieux, M.J. | 登録日 | 2023-01-11 | 公開日 | 2023-12-06 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The Effect of Deuteration and Homologation of the Lactam Ring of Nirmatrelvir on Its Biochemical Properties and Oxidative Metabolism. Acs Bio Med Chem Au, 3, 2023
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7DH7
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![BU of 7dh7 by Molmil](/molmil-images/mine/7dh7) | Crystal structure of apo XcZur | 分子名称: | PHOSPHATE ION, Transcriptional regulator fur family, ZINC ION | 著者 | Liu, F.M, Su, Z.H, Chen, P, Tian, X.L, Wu, L.J, Tang, D.J, Li, P.F, Deng, H.T, Tang, J.L, Ming, Z.H. | 登録日 | 2020-11-13 | 公開日 | 2021-06-09 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structural basis for zinc-induced activation of a zinc uptake transcriptional regulator. Nucleic Acids Res., 49, 2021
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7DH8
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![BU of 7dh8 by Molmil](/molmil-images/mine/7dh8) | Crystal structure of holo XcZur | 分子名称: | Transcriptional regulator fur family, ZINC ION | 著者 | Liu, F.M, Su, Z.H, Chen, P, Tian, X.L, Wu, L.J, Tang, D.J, Li, P.F, Deng, H.T, Tang, J.L, Ming, Z.H. | 登録日 | 2020-11-13 | 公開日 | 2021-06-09 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Structural basis for zinc-induced activation of a zinc uptake transcriptional regulator. Nucleic Acids Res., 49, 2021
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1GAR
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![BU of 1gar by Molmil](/molmil-images/mine/1gar) | TOWARDS STRUCTURE-BASED DRUG DESIGN: CRYSTAL STRUCTURE OF A MULTISUBSTRATE ADDUCT COMPLEX OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE AT 1.96 ANGSTROMS RESOLUTION | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2-((2-OXO-2-((4-PHOSPHORIBOXY)-BUTYL)-AMINO)-ETHYL)-THIO-ACETYL]-AMINO]BENZOYL]-1-GLUTAMIC ACID | 著者 | Wilson, I.A, Klein, C, Chen, P, Arevalo, J.H. | 登録日 | 1994-12-08 | 公開日 | 1995-07-10 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Towards structure-based drug design: crystal structure of a multisubstrate adduct complex of glycinamide ribonucleotide transformylase at 1.96 A resolution. J.Mol.Biol., 249, 1995
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7DPO
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![BU of 7dpo by Molmil](/molmil-images/mine/7dpo) | Crystal Structure of BRD2(BD2)with Ligand ZB-BD-224 bound | 分子名称: | 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one, Bromodomain-containing protein 2 | 著者 | Li, Z, Lu, T, Chen, P, Luo, C, Zhou, B. | 登録日 | 2020-12-21 | 公開日 | 2021-12-22 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.29994035 Å) | 主引用文献 | Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency To Be Published
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7DPN
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![BU of 7dpn by Molmil](/molmil-images/mine/7dpn) | Crystal structure of BRD2(BD1)with ligand ZB-BD-224 bound | 分子名称: | 5-(1-naphthoyl)-11-methyl-8-((methylsulfonyl)methyl)-4,5-dihydro-2,3a1,5-triazadibenzo[cd,h]azulen-1(2H)-one, Bromodomain-containing protein 2 | 著者 | Li, Z, Lu, T, Chen, P, Luo, C, Zhou, B. | 登録日 | 2020-12-20 | 公開日 | 2021-12-22 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.79998839 Å) | 主引用文献 | Structure Base Design of A new chemotype of Four-Cycle Compounds as Bromodomain and Extra-Terminal (BET) Inhibitors with The Second Bromodomain Bias and Highly Anti-inflammatory Potency To Be Published
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3SR4
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![BU of 3sr4 by Molmil](/molmil-images/mine/3sr4) | Crystal Structure of Human DOT1L in Complex with a Selective Inhibitor | 分子名称: | (2S)-2-azanyl-4-[[(2S,3S,4R,5R)-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid, ACETATE ION, GLYCEROL, ... | 著者 | Diao, J, Chen, P, Yao, Y, Prasad, B.V.V, Song, Y. | 登録日 | 2011-07-06 | 公開日 | 2011-10-05 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Selective Inhibitors of Histone Methyltransferase DOT1L: Design, Synthesis, and Crystallographic Studies. J.Am.Chem.Soc., 133, 2011
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7UIB
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![BU of 7uib by Molmil](/molmil-images/mine/7uib) | Crystal structure of BoNT/E receptor binding domain in complex with SV2, VHH, and sialic acid | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, N-acetyl-beta-neuraminic acid, ... | 著者 | Liu, Z, Jin, R, Chen, P. | 登録日 | 2022-03-29 | 公開日 | 2023-04-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | 主引用文献 | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2. Nat Commun, 14, 2023
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7UIA
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![BU of 7uia by Molmil](/molmil-images/mine/7uia) | Crystal structure of BoNT/E receptor binding domain in complex with SV2 and VHH | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | 著者 | Liu, Z, Jin, R, Chen, P. | 登録日 | 2022-03-28 | 公開日 | 2023-04-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Structural basis for botulinum neurotoxin E recognition of synaptic vesicle protein 2. Nat Commun, 14, 2023
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