8B20
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![BU of 8b20 by Molmil](/molmil-images/mine/8b20) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | 分子名称: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | 登録日 | 2022-09-12 | 公開日 | 2023-12-27 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1Z
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![BU of 8b1z by Molmil](/molmil-images/mine/8b1z) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 | 分子名称: | 1,2-ETHANEDIOL, 3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | 登録日 | 2022-09-12 | 公開日 | 2023-12-27 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8B1W
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![BU of 8b1w by Molmil](/molmil-images/mine/8b1w) | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | 著者 | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | 登録日 | 2022-09-12 | 公開日 | 2023-12-27 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria. Pharmaceuticals, 16, 2023
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8Q1T
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![BU of 8q1t by Molmil](/molmil-images/mine/8q1t) | X-ray structure of acetylcholine binding protein (AChBP) in complex with IOTA739 | 分子名称: | 1,10-PHENANTHROLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholine-binding protein, ... | 著者 | Cederfelt, D, Lund, B.A, Boronat, P, Hennig, S, Dobritzsch, D, Danielson, U.H. | 登録日 | 2023-08-01 | 公開日 | 2024-06-05 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Elucidating the regulation of ligand gated ion channels via biophysical studies of ligand-induced conformational dynamics of acetylcholine binding proteins To Be Published
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6EMM
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![BU of 6emm by Molmil](/molmil-images/mine/6emm) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with Salicylic acid | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, 2-HYDROXYBENZOIC ACID, DI(HYDROXYETHYL)ETHER, ... | 著者 | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2017-10-02 | 公開日 | 2018-10-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | 主引用文献 | X-ray Crystallographic Fragment screening and Hit Optimization To Be Published
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6GTU
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![BU of 6gtu by Molmil](/molmil-images/mine/6gtu) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with fragment J6 | 分子名称: | 17-beta-hydroxysteroid dehydrogenase 14, CHLORIDE ION, N-(1,3-benzodioxol-5-ylmethyl)cyclopentanamine, ... | 著者 | Bertoletti, N, Heine, A, Marchais-Oberwinkler, S, Klebe, G. | 登録日 | 2018-06-19 | 公開日 | 2019-07-03 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | X-ray Crystallographic Fragment screening and Hit Optimization To Be Published
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6GTB
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![BU of 6gtb by Molmil](/molmil-images/mine/6gtb) | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with FB211 | 分子名称: | 1,2-ETHANEDIOL, 17-beta-hydroxysteroid dehydrogenase 14, 3-[6-(3-hydroxyphenyl)pyridin-2-yl]benzoic acid, ... | 著者 | Bertoletti, N, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | 登録日 | 2018-06-18 | 公開日 | 2019-09-11 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.619 Å) | 主引用文献 | X-ray Crystallographic Fragment screening and Hit Optimization To Be Published
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6QGU
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![BU of 6qgu by Molmil](/molmil-images/mine/6qgu) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 | 分子名称: | 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2019-01-13 | 公開日 | 2020-02-05 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361 To be published
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6QGP
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![BU of 6qgp by Molmil](/molmil-images/mine/6qgp) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769 | 分子名称: | 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2019-01-12 | 公開日 | 2020-02-05 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.942 Å) | 主引用文献 | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-0769 To be published
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7A2F
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![BU of 7a2f by Molmil](/molmil-images/mine/7a2f) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656 | 分子名称: | 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, FORMIC ACID, GLYCEROL, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-08-17 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-656 To be published
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7A28
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![BU of 7a28 by Molmil](/molmil-images/mine/7a28) | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617 | 分子名称: | 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-08-16 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617 To be published
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7ABD
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![BU of 7abd by Molmil](/molmil-images/mine/7abd) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-768 | 分子名称: | 1,2-ETHANEDIOL, 3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-1~{H}-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-09-07 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | hPDE4D2 structure with inhibitor NPD-768 To be published
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7A8Q
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![BU of 7a8q by Molmil](/molmil-images/mine/7a8q) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-654 | 分子名称: | 1,2-ETHANEDIOL, 2-cycloheptyl-5-[4-methoxy-3-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]methoxy]phenyl]-4,4-dimethyl-pyrazolidin-3-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-08-30 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | hPDE4D2 structure with inhibitor NPD-654 To be published
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7A9V
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![BU of 7a9v by Molmil](/molmil-images/mine/7a9v) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-635 | 分子名称: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-[4-methoxy-3-(2-phenylethoxy)phenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-09-02 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | hPDE4D2 structure with inhibitor NPD-635 To be published
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7AB9
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![BU of 7ab9 by Molmil](/molmil-images/mine/7ab9) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-656 | 分子名称: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-{4-methoxy-3-[2-(4-methoxyphenyl)ethoxy]phenyl}-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-09-07 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | hPDE4D2 structure with inhibitor NPD-656 To be published
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7ABJ
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![BU of 7abj by Molmil](/molmil-images/mine/7abj) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-1361 | 分子名称: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-09-07 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | hPDE4D2 structure with inhibitor NPD-1361 To be published
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7AAG
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![BU of 7aag by Molmil](/molmil-images/mine/7aag) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-617 | 分子名称: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-(4-methoxy-3-{4-[4-(1H-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy}phenyl)-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-09-04 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | hPDE4D2 structure with inhibitor NPD-617 To be published
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7ABE
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![BU of 7abe by Molmil](/molmil-images/mine/7abe) | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-769 | 分子名称: | 1,2-ETHANEDIOL, 1-cycloheptyl-3-[3-(cyclopentyloxy)-4-methoxyphenyl]-4,4-dimethyl-4,5-dihydro-1H-pyrazol-5-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Singh, A.K, Blaazer, A.R, Zara, L, de Esch, I.J.P, Leurs, R, Brown, D.G. | 登録日 | 2020-09-07 | 公開日 | 2021-10-06 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | 主引用文献 | hPDE4D2 structure with inhibitor NPD-769 To be published
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6MNJ
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![BU of 6mnj by Molmil](/molmil-images/mine/6mnj) | |
7PCH
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![BU of 7pch by Molmil](/molmil-images/mine/7pch) | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:2 complex | 分子名称: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | 著者 | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | 登録日 | 2021-08-03 | 公開日 | 2022-04-13 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (2.89 Å) | 主引用文献 | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
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7PCQ
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![BU of 7pcq by Molmil](/molmil-images/mine/7pcq) | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:1 complex | 分子名称: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | 著者 | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | 登録日 | 2021-08-03 | 公開日 | 2022-04-13 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (3.62 Å) | 主引用文献 | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
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7PCF
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![BU of 7pcf by Molmil](/molmil-images/mine/7pcf) | Human methemoglobin bound to Staphylococcus aureus hemophore IsdB | 分子名称: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | 著者 | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | 登録日 | 2021-08-03 | 公開日 | 2022-04-13 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (5.82 Å) | 主引用文献 | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
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