5JFP
 
 | | HIV-1 wild Type protease with GRL-097-13A (a Adamantane P1-Ligand with bis-THF in P2 and isobutylamine in P1') | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, Protease, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2016-04-19 | | 公開日 | 2016-09-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
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6MBU
 | | Crystal structure of wild-type KRAS (1-169) bound to GDP and Mg (Space group P3) | | 分子名称: | GLYCEROL, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Dharmaiah, S, Tran, T.H, Yan, W, Simanshu, D.K. | | 登録日 | 2018-08-30 | | 公開日 | 2019-07-31 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Structures of N-terminally processed KRAS provide insight into the role of N-acetylation.
Sci Rep, 9, 2019
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7QI0
 | | Crystal structure of KLK6 in complex with compound DKFZ918 | | 分子名称: | (5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide, Kallikrein-6 | | 著者 | Jagtap, P.K.A, Baumann, A, Lohbeck, J, Isak, D, Miller, A, Hennig, J. | | 登録日 | 2021-12-14 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Scalable synthesis and structural characterization of reversible KLK6 inhibitors.
Rsc Adv, 12, 2022
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6H46
 | | Human KRAS in complex with darpin K13 | | 分子名称: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | | 著者 | Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H. | | 登録日 | 2018-07-20 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe.
Nat Commun, 10, 2019
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8FP0
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8G40
 | | N2 neuraminidase of A/Hong_Kong/2671/2019 in complex with 3 FNI19 Fab molecules | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Dang, H.V, Snell, G. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-31 | | 最終更新日 | 2024-11-20 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | A pan-influenza antibody inhibiting neuraminidase via receptor mimicry.
Nature, 618, 2023
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4YOE
 | | Structure of UP1 bound to RNA 5'-AGU-3' | | 分子名称: | ACETATE ION, Heterogeneous nuclear ribonucleoprotein A1, RNA AGU, ... | | 著者 | Meagher, J.L, Stuckey, J.A. | | 登録日 | 2015-03-11 | | 公開日 | 2015-06-10 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | The First Crystal Structure of the UP1 Domain of hnRNP A1 Bound to RNA Reveals a New Look for an Old RNA Binding Protein.
J.Mol.Biol., 427, 2015
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7QMV
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 5) | | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.Y, Aumonier, S, Wang, M. | | 登録日 | 2021-12-20 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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7QMW
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 6) | | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.Y, Aumonier, S, Wang, M. | | 登録日 | 2021-12-20 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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4YPD
 | | Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment 4-methylpyridazine | | 分子名称: | 4-methylpyridazine, CHLORIDE ION, Death-associated protein kinase 1, ... | | 著者 | Grum-Tokars, V.L, Minasov, G, Roy, S.M, Anderson, W.F, Watterson, D.M. | | 登録日 | 2015-03-12 | | 公開日 | 2015-05-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Crystal Structure of DAPK1 catalytic domain in complex with hinge binding fragments
To Be Published
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6MCS
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-003 | | 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-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate, Protease | | 著者 | Bulut, H, Hayashi, H, Hattori, S.I, Aoki, M, Das, D, Ghosh, A.K, Mitsuya, H. | | 登録日 | 2018-09-02 | | 公開日 | 2019-04-24 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | Halogen Bond Interactions of Novel HIV-1 Protease Inhibitors (PI) (GRL-001-15 and GRL-003-15) with the Flap of Protease Are Critical for Their Potent Activity against Wild-Type HIV-1 and Multi-PI-Resistant Variants.
Antimicrob.Agents Chemother., 63, 2019
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7QMX
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 7) | | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.Y, Aumonier, S, Wang, M. | | 登録日 | 2021-12-20 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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8G3M
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4YPN
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6MCX
 | | INFLUENZA VIRUS NEURAMINIDASE SUBTYPE N9 (TERN) RECOMBINANT HEAD DOMAIN | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ... | | 著者 | Streltsov, V.A, Schmidt, P, McKimm-Breschkin, J. | | 登録日 | 2018-09-02 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure of an Influenza A virus N9 neuraminidase with a tetrabrachion-domain stalk.
Acta Crystallogr.,Sect.F, 75, 2019
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4YOP
 | | CRYSTAL STRUCTURE OF HEN EGG-WHITE LYSOZYME | | 分子名称: | CHLORIDE ION, Lysozyme C, SODIUM ION | | 著者 | Sugahara, M, Nakane, T, Suzuki, M, Nango, E. | | 登録日 | 2015-03-12 | | 公開日 | 2015-12-23 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Native sulfur/chlorine SAD phasing for serial femtosecond crystallography
Acta Crystallogr.,Sect.D, 71, 2015
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5JHQ
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7QN0
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 10) | | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.Y, Aumonier, S, Wang, M. | | 登録日 | 2021-12-20 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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7QN2
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping up structure 12) | | 分子名称: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | 著者 | Huang, C.Y, Aumonier, S, Wang, M. | | 登録日 | 2021-12-20 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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8G3N
 | | N2 neuraminidase of A/Tanzania/205/2010 H3N2 in complex with 4 FNI9 Fab molecules | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Dang, H, Snell, G. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-31 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | A pan-influenza antibody inhibiting neuraminidase via receptor mimicry.
Nature, 618, 2023
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8DCV
 | | Lysozyme cluster 0043, NAG ligand | | 分子名称: | 2-acetamido-2-deoxy-alpha-D-glucopyranose, BENZAMIDINE, CHLORIDE ION, ... | | 著者 | Soares, A.S, Yamada, Y, Jakoncic, J, Schneider, D.K, Bernstein, H.J. | | 登録日 | 2022-06-17 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Serial crystallography with multi-stage merging of thousands of images.
Acta Crystallogr.,Sect.F, 78, 2022
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8DNI
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8G3P
 | | N2 neuraminidase of A/Hong_Kong/2671/2019 in complex with 4 FNI9 Fab molecules | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Dang, H.V, Snell, G. | | 登録日 | 2023-02-08 | | 公開日 | 2023-05-31 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | A pan-influenza antibody inhibiting neuraminidase via receptor mimicry.
Nature, 618, 2023
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8DNJ
 | | Crystal structure of human KRAS G12C covalently bound with AstraZeneca WO2020/178282A1 compound 76 | | 分子名称: | 1-[(5S,9P,12aR)-9-(2-chloro-6-hydroxyphenyl)-8-ethynyl-10-fluoro-3,4,12,12a-tetrahydro-6H-pyrazino[2,1-c][1,4]benzoxazepin-2(1H)-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | 著者 | Mohr, C. | | 登録日 | 2022-07-11 | | 公開日 | 2022-08-17 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Modeling receptor flexibility in the structure-based design of KRAS G12C inhibitors.
J.Comput.Aided Mol.Des., 36, 2022
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7QHZ
 | | Crystal structure of KLK6 in complex with compound DKFZ917 | | 分子名称: | (5~{R})-3-(4-carbamimidoylphenyl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide, GLYCEROL, Kallikrein-6 | | 著者 | Jagtap, P.K.A, Baumann, A, Lohbeck, J, Isak, D, Miller, A, Hennig, J. | | 登録日 | 2021-12-14 | | 公開日 | 2022-11-23 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Scalable synthesis and structural characterization of reversible KLK6 inhibitors.
Rsc Adv, 12, 2022
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