8JTW
 
 | | hOCT1 in complex with nb5660 in inward facing partially open 1 conformation | | 分子名称: | Solute carrier family 22 member 1, nanobody 56 | | 著者 | Zhang, S, Zhu, A, Kong, F, Chen, J, Lan, B, He, G, Gao, K, Cheng, L, Yan, C, Chen, L, Liu, X. | | 登録日 | 2023-06-22 | | 公開日 | 2024-03-27 | | 最終更新日 | 2025-07-02 | | 実験手法 | ELECTRON MICROSCOPY (3.23 Å) | | 主引用文献 | Structural insights into human organic cation transporter 1 transport and inhibition.
Cell Discov, 10, 2024
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8JM6
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A/S333V/P340L from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (catalytic conformation) | | 分子名称: | (R)-mandelonitrile lyase, 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H. | | 登録日 | 2023-06-04 | | 公開日 | 2024-06-05 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A/S333V/P340L from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (catalytic conformation)
To Be Published
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8JM4
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2-methyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde | | 分子名称: | (2S)-2-methyl-4H-1,3-benzodioxine-6-carbaldehyde, (R)-mandelonitrile lyase, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H. | | 登録日 | 2023-06-04 | | 公開日 | 2024-06-05 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 2-methyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde
To Be Published
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8JM7
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A/S333V/P340L from Prunus communis complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (noncatalytic conformation) | | 分子名称: | (R)-mandelonitrile lyase, 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H. | | 登録日 | 2023-06-04 | | 公開日 | 2024-06-05 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant from Prunus communis mutant L331A complexed with 2,2-dimethyl-4H-benzo[d][1,3]dioxine-6-carbaldehyde (Form A)
To Be Published
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8JM3
 | | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 4H-benzo[d][1,3]dioxine-6-carbaldehyde | | 分子名称: | (R)-mandelonitrile lyase, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4H-1,3-benzodioxine-6-carbaldehyde, ... | | 著者 | Zheng, Y.-C, Li, F.-L, Yu, H.-L, Xu, J.-H. | | 登録日 | 2023-06-04 | | 公開日 | 2024-06-12 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Endo-deglycosylated hydroxynitrile lyase isozyme 5 mutant L331A from Prunus communis complexed with 4H-benzo[d][1,3]dioxine-6-carbaldehyde
To Be Published
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7S15
 | | GLP-1 receptor bound with Pfizer small molecule agonist | | 分子名称: | 2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid, Glucagon-like peptide 1 receptor | | 著者 | Liu, Y, Dias, J.M, Han, S. | | 登録日 | 2021-09-01 | | 公開日 | 2022-06-08 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | | 主引用文献 | A Small-Molecule Oral Agonist of the Human Glucagon-like Peptide-1 Receptor.
J.Med.Chem., 65, 2022
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4URT
 | | The crystal structure of a fragment of netrin-1 in complex with FN5- FN6 of DCC | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Finci, L.I, Krueger, N, Sun, X, Zhang, J, Chegkazi, M, Wu, Y, Schenk, G, Mertens, H.D.T, Svergun, D.I, Zhang, Y, Wang, J.-h, Meijers, R. | | 登録日 | 2014-07-02 | | 公開日 | 2014-09-10 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | The Crystal Structure of Netrin-1 in Complex with Dcc Reveals the Bi-Functionality of Netrin-1 as a Guidance Cue
Neuron, 83, 2014
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7YQS
 | | Neutron structure of a L-rhamnose-alpha-1,4-D-glucuronate lyase from Fusarium oxysporum 12S, L-Rha complex | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, CALCIUM ION, ... | | 著者 | Yano, N, Kondo, T, Kusaka, K, Yamada, T, Arakawa, T, Sakamoto, T, Fushinobu, S. | | 登録日 | 2022-08-08 | | 公開日 | 2023-08-09 | | 最終更新日 | 2024-10-23 | | 実験手法 | NEUTRON DIFFRACTION (1.25 Å), X-RAY DIFFRACTION | | 主引用文献 | Charge neutralization and beta-elimination cleavage mechanism of family 42 L-rhamnose-alpha-1,4-D-glucuronate lyase revealed using neutron crystallography.
J.Biol.Chem., 300, 2024
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7T79
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7SO6
 | | Crystal Structure of HIV-1 K103N, Y181C mutant Reverse Transcriptase in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-7-fluoro-2-naphthonitrile (JLJ635), a Non-nucleoside Inhibitor | | 分子名称: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Bertoletti, N, Frey, K.M, Anderson, K.S, Cisneros Trigo, J.A, Jorgensen, W.L, Chan, A.H. | | 登録日 | 2021-10-29 | | 公開日 | 2022-03-16 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.79 Å) | | 主引用文献 | Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase.
Front Mol Biosci, 9, 2022
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6U0L
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8ISP
 | | Crystal structure of extended-spectrum class A beta-lactamase, CESS-1 E166Q acylated by cephalexin | | 分子名称: | (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Beta-lactamase | | 著者 | Jeong, B.G, Kim, M.Y, Jeong, C.S, Do, H.W, Lee, J.H, Cha, S.S. | | 登録日 | 2023-03-21 | | 公開日 | 2024-05-15 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Characterization of the extended substrate spectrum of the class A beta-lactamase CESS-1 from Stenotrophomonas sp. and structure-based investigation into its substrate preference.
Int J Antimicrob Agents, 63, 2024
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7S0W
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8ISR
 | | Crystal structure of extended-spectrum class A beta-lactamase, CESS-1 E166Q acylated by cefaclor | | 分子名称: | (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | 著者 | Jeong, B.G, Kim, M.Y, Jeong, C.S, Do, H.W, Lee, J.H, Cha, S.S. | | 登録日 | 2023-03-21 | | 公開日 | 2024-05-15 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Characterization of the extended substrate spectrum of the class A beta-lactamase CESS-1 from Stenotrophomonas sp. and structure-based investigation into its substrate preference.
Int J Antimicrob Agents, 63, 2024
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7S8V
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7S0Q
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8K7X
 | | Crystal structure of GH146 beta-L-arabinofuranosidase Bll3HypBA1 (amino acids 380-1223) in complex with Tris | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Pan, L, Maruyama, S, Miyake, M, Fujita, K, Fushinobu, S. | | 登録日 | 2023-07-27 | | 公開日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Bifidobacterial GH146 beta-L-arabinofuranosidase for the removal of beta 1,3-L-arabinofuranosides on plant glycans.
Appl.Microbiol.Biotechnol., 108, 2024
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7SNL
 | | Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide | | 分子名称: | CHLORIDE ION, Capsid protein p24, IODIDE ION, ... | | 著者 | Bester, S.M, Kvaratskhelia, M. | | 登録日 | 2021-10-28 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide
To Be Published
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8JYG
 | | Crystal structure of Human HPSE1 in complex with inhibitor | | 分子名称: | (5~{S},6~{R},7~{S},8~{S})-6,7,8-tris(oxidanyl)-2-[2-(3-phenoxyphenyl)ethyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Mima, M, Fujimoto, N, Imai, Y. | | 登録日 | 2023-07-03 | | 公開日 | 2023-09-20 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based lead optimization to improve potency and selectivity of a novel tetrahydroimidazo[1,2-a]pyridine-5-carboxylic acid series of heparanase-1 inhibitor.
Bioorg.Med.Chem., 93, 2023
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7SNN
 | | Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetamide | | 分子名称: | CHLORIDE ION, Capsid protein p24, IODIDE ION, ... | | 著者 | Bester, S.M, Kvaratskhelia, M. | | 登録日 | 2021-10-28 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.37 Å) | | 主引用文献 | Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor N-(1-(3-(4-chloro-1-methyl-3-(methylsulfonamido)-1H-indazol-7-yl)-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(difluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl)acetamide
To Be Published
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6V8Z
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4UVW
 | | Crystal structure of human tankyrase 2 in complex with 4,5-dimethyl-3- phenyl-1,2-dihydroisoquinolin-1-one | | 分子名称: | 4,5-dimethyl-3-phenylisoquinolin-1(2H)-one, SULFATE ION, TANKYRASE-2, ... | | 著者 | Haikarainen, T, Narwal, M, Lehtio, L. | | 登録日 | 2014-08-08 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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4UVN
 | | Crystal structure of human tankyrase 2 in complex with 5-amino-3-(4- chlorophenyl)-1,2-dihydroisoquinolin-1-one | | 分子名称: | 5-amino-3-(4-chlorophenyl)isoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | 著者 | Narwal, M, Haikarainen, T, Lehtio, L. | | 登録日 | 2014-08-07 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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8K14
 | | X-ray crystal structure of 18a in BRD4(1) | | 分子名称: | 4-[8-methoxy-2-methyl-1-(1-phenylethyl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole, Bromodomain-containing protein 4 | | 著者 | Xu, H, Shen, H, Zhang, Y, Xu, Y, Li, R. | | 登録日 | 2023-07-10 | | 公開日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | | 主引用文献 | Discovery of (R)-4-(8-methoxy-2-methyl-1-(1-phenylethy)-1H-imidazo[4,5-c]quinnolin-7-yl)-3,5-dimethylisoxazole as a potent and selective BET inhibitor for treatment of acute myeloid leukemia (AML) guided by FEP calculation.
Eur.J.Med.Chem., 263, 2024
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4UVU
 | | Crystal structure of human tankyrase 2 in complex with 1-((4-(5- methyl-1-oxo-1,2-dihydroisoquinolin-3-yl)phenyl)methyl)pyrrolidin-1- ium | | 分子名称: | 5-methyl-3-[4-(pyrrolidin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | | 著者 | Haikarainen, T, Narwal, M, Lehtio, L. | | 登録日 | 2014-08-08 | | 公開日 | 2015-07-29 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro.
Bioorg.Med.Chem., 23, 2015
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