7D8M
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![BU of 7d8m by Molmil](/molmil-images/mine/7d8m) | Crystal structure of DyP | 分子名称: | Dye-decolorizing peroxidase, OXYGEN MOLECULE, PROTOPORPHYRIN IX CONTAINING FE | 著者 | He, C, Jia, R, Wang, T, Li, L.Q. | 登録日 | 2020-10-08 | 公開日 | 2021-08-18 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Revealing two important tryptophan residues with completely different roles in a dye-decolorizing peroxidase from Irpex lacteus F17. Biotechnol Biofuels, 14, 2021
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8TAI
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![BU of 8tai by Molmil](/molmil-images/mine/8tai) | TMEM16F, with Calcium and PIP2, no inhibitor, Cl2 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | 著者 | Wu, H, Feng, S, Cheng, Y. | 登録日 | 2023-06-27 | 公開日 | 2023-09-06 | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | 主引用文献 | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8TAL
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![BU of 8tal by Molmil](/molmil-images/mine/8tal) | TMEM16F, with Calcium and PIP2, no inhibitor, Cl1 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | 著者 | Wu, H, Feng, S, Cheng, Y. | 登録日 | 2023-06-27 | 公開日 | 2023-09-06 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8SUR
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![BU of 8sur by Molmil](/molmil-images/mine/8sur) | TMEM16F bound with Niclosamide | 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, 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide, ... | 著者 | Feng, S, Cheng, Y. | 登録日 | 2023-05-13 | 公開日 | 2023-09-06 | 最終更新日 | 2023-11-01 | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | 主引用文献 | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8TAG
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![BU of 8tag by Molmil](/molmil-images/mine/8tag) | TMEM16F, with Calcium and PIP2, no inhibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, CALCIUM ION | 著者 | Feng, S, Cheng, Y. | 登録日 | 2023-06-27 | 公開日 | 2023-09-06 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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8SUN
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![BU of 8sun by Molmil](/molmil-images/mine/8sun) | TMEM16F 1PBC | 分子名称: | 1-Hydroxy-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, Anoctamin-6, ... | 著者 | Wu, H, Feng, S, Cheng, Y. | 登録日 | 2023-05-12 | 公開日 | 2023-10-11 | 実験手法 | ELECTRON MICROSCOPY (3.12 Å) | 主引用文献 | Identification of a drug binding pocket in TMEM16F calcium-activated ion channel and lipid scramblase. Nat Commun, 14, 2023
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4RBW
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![BU of 4rbw by Molmil](/molmil-images/mine/4rbw) | Crystal structure of human alpha-defensin 5, HD5 (Thr7Arg Glu21Arg mutant) | 分子名称: | CHLORIDE ION, Defensin-5, SULFATE ION | 著者 | Pazgier, M, Gohain, N, Tolbert, W.D. | 登録日 | 2014-09-13 | 公開日 | 2015-07-29 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Design of a potent antibiotic peptide based on the active region of human defensin 5. J.Med.Chem., 58, 2015
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4RBX
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8VZO
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8TU3
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![BU of 8tu3 by Molmil](/molmil-images/mine/8tu3) | Bruton's tyrosine kinase in complex with covalent inhibitor compound 10 | 分子名称: | 1-[(4R)-4-{[(6P,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}azepan-1-yl]propan-1-one, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M. | 登録日 | 2023-08-15 | 公開日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 67, 2024
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8TU4
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![BU of 8tu4 by Molmil](/molmil-images/mine/8tu4) | Bruton's tyrosine kinase in complex with covalent inhibitor compound 25 | 分子名称: | N-methyl-N-[(1S,3r)-3-methyl-3-{[(6M,8S)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}cyclobutyl]propanamide, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M. | 登録日 | 2023-08-15 | 公開日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 67, 2024
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8VZN
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8TU5
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![BU of 8tu5 by Molmil](/molmil-images/mine/8tu5) | Bruton's tyrosine kinase in complex with covalent inhibitor compound 27 | 分子名称: | 1-[(1S,5S,6S)-6-methyl-6-{[(6M,8R)-6-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]oxy}-2-azabicyclo[3.2.0]heptan-2-yl]propan-1-one, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M. | 登録日 | 2023-08-15 | 公開日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery and Preclinical Characterization of BIIB129, a Covalent, Selective, and Brain-Penetrant BTK Inhibitor for the Treatment of Multiple Sclerosis. J.Med.Chem., 67, 2024
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4FGX
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![BU of 4fgx by Molmil](/molmil-images/mine/4fgx) | Crystal structure of bace1 with novel inhibitor | 分子名称: | Beta-secretase 1, DI(HYDROXYETHYL)ETHER, Inhibitor (2R,5S,8S,12S,13S,16S,19S,22S)-16-(3-amino-3-oxopropyl)-2,13-dibenzyl-12,22-dihydroxy-8-isobutyl-19-isopropyl-3,5,17-trimethyl-4,7,10,15,18,21-hexaoxo-3,6,9,14,17,20-hexaazatricosan-1-oic acid, ... | 著者 | Chen, T.T, Chen, W.Y, Li, L, Xu, Y.C. | 登録日 | 2012-06-05 | 公開日 | 2013-01-16 | 最終更新日 | 2021-09-15 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases J.Med.Chem., 55, 2012
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7SVP
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7SXJ
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![BU of 7sxj by Molmil](/molmil-images/mine/7sxj) | BIO-2895 (BRD0705) bound GSK3beta-axin complex | 分子名称: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta, axin peptide | 著者 | Chodaparambil, J.V. | 登録日 | 2021-11-23 | 公開日 | 2023-06-14 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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7SXG
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![BU of 7sxg by Molmil](/molmil-images/mine/7sxg) | BIO-8546 bound GSK3alpha-axin complex | 分子名称: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Axin peptide, Glycogen synthase kinase-3 alpha | 著者 | Chodaparambil, J.V. | 登録日 | 2021-11-23 | 公開日 | 2023-06-14 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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7SXF
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![BU of 7sxf by Molmil](/molmil-images/mine/7sxf) | BIO-2895 (BRD0705) bound GSK3alpha-axin complex | 分子名称: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Axin peptide, CALCIUM ION, ... | 著者 | Chodaparambil, J.V. | 登録日 | 2021-11-23 | 公開日 | 2023-06-14 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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7SXH
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![BU of 7sxh by Molmil](/molmil-images/mine/7sxh) | BIO-8546 bound GSK3beta-axin complex | 分子名称: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol, Glycogen synthase kinase-3 beta, axin peptide | 著者 | Chodaparambil, J.V. | 登録日 | 2021-11-23 | 公開日 | 2023-06-14 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | 主引用文献 | Elucidation of the GSK3 alpha Structure Informs the Design of Novel, Paralog-Selective Inhibitors. Acs Chem Neurosci, 14, 2023
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7UAP
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7UAQ
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![BU of 7uaq by Molmil](/molmil-images/mine/7uaq) | Structure of the SARS-CoV-2 NTD in complex with C1520, local refinement | 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, C1520 Fab Heavy Chain, ... | 著者 | Barnes, C.O. | 登録日 | 2022-03-13 | 公開日 | 2022-04-27 | 最終更新日 | 2022-06-22 | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | 主引用文献 | Analysis of memory B cells identifies conserved neutralizing epitopes on the N-terminal domain of variant SARS-Cov-2 spike proteins. Immunity, 55, 2022
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7UAR
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4HHY
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![BU of 4hhy by Molmil](/molmil-images/mine/4hhy) | Crystal structure of PARP catalytic domain in complex with novel inhibitors | 分子名称: | (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one, DI(HYDROXYETHYL)ETHER, Poly [ADP-ribose] polymerase 1, ... | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | 登録日 | 2012-10-10 | 公開日 | 2013-03-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.3637 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors. J.Med.Chem., 56, 2013
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3WY7
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![BU of 3wy7 by Molmil](/molmil-images/mine/3wy7) | Crystal structure of Mycobacterium smegmatis 7-Keto-8-aminopelargonic acid (KAPA) synthase BioF | 分子名称: | 8-amino-7-oxononanoate synthase | 著者 | Fan, S.H, Li, D.F, Wang, D.C, Chen, G.J, Zhang, X.E, Bi, L.J. | 登録日 | 2014-08-20 | 公開日 | 2014-12-17 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure and function of Mycobacterium smegmatis 7-keto-8-aminopelargonic acid (KAPA) synthase Int.J.Biochem.Cell Biol., 58C, 2014
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4HHZ
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![BU of 4hhz by Molmil](/molmil-images/mine/4hhz) | Crystal structure of PARP catalytic domain in complex with novel inhibitors | 分子名称: | N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | 登録日 | 2012-10-10 | 公開日 | 2013-03-27 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.7199 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors. J.Med.Chem., 56, 2013
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