9C54
| Crystal structure of human PTPN2 catalytic domain | Descriptor: | Tyrosine-protein phosphatase non-receptor type 2 | Authors: | Bester, S.M, Linwood, R, Wu, W.-I, Mou, T.-C. | Deposit date: | 2024-06-05 | Release date: | 2024-09-04 | Last modified: | 2024-09-18 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Enhancing the apo protein tyrosine phosphatase non-receptor type 2 crystal soaking strategy through inhibitor-accessible binding sites. Acta Crystallogr.,Sect.F, 80, 2024
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9C55
| Crystal structure of human PTPN2 in complex with active site inhibitor | Descriptor: | 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID, Tyrosine-protein phosphatase non-receptor type 2 | Authors: | Bester, S.M, Linwood, R, Wu, W.-I, Mou, T.-C. | Deposit date: | 2024-06-05 | Release date: | 2024-09-04 | Last modified: | 2024-09-18 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Enhancing the apo protein tyrosine phosphatase non-receptor type 2 crystal soaking strategy through inhibitor-accessible binding sites. Acta Crystallogr.,Sect.F, 80, 2024
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9C1A
| Crystal structure of GDP-bound human M-RAS protein in crystal form I | Descriptor: | GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Bester, S.M, Abrahamsen, R, Samora, L.R, Wu, W.-I, Mou, T.-C. | Deposit date: | 2024-05-28 | Release date: | 2024-09-11 | Last modified: | 2024-09-18 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Crystal structure of the GDP-bound human M-RAS protein in two crystal forms. Acta Crystallogr.,Sect.F, 80, 2024
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9C1B
| Crystal structure of GDP-bound human M-RAS protein in crystal form II | Descriptor: | DI(HYDROXYETHYL)ETHER, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Bester, S.M, Abrahamsen, R, Samora, L.R, Wu, W.-I, Mou, T.-C. | Deposit date: | 2024-05-28 | Release date: | 2024-09-11 | Last modified: | 2024-09-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Crystal structure of the GDP-bound human M-RAS protein in two crystal forms. Acta Crystallogr.,Sect.F, 80, 2024
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9C56
| Crystal structure of human PTPN2 in complex with allosteric inhibitor | Descriptor: | 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE, Tyrosine-protein phosphatase non-receptor type 2 | Authors: | Bester, S.M, Linwood, R, Wu, W.-I, Mou, T.-C. | Deposit date: | 2024-06-05 | Release date: | 2024-09-04 | Last modified: | 2024-09-18 | Method: | X-RAY DIFFRACTION (2.43 Å) | Cite: | Enhancing the apo protein tyrosine phosphatase non-receptor type 2 crystal soaking strategy through inhibitor-accessible binding sites. Acta Crystallogr.,Sect.F, 80, 2024
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7RAR
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7RJ2
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7RJ4
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7RHN
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7RHM
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7RMJ
| Disulfide stabilized HIV-1 CA hexamer in complex with capsid inhibitor (S)-N-(1-(3-(4-chloro-3-(methylsulfonamido)-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl)-6-(3-methyl-3-(methylsulfonyl)but-1-yn-1-yl)pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)acetamide | Descriptor: | CAPSID PROTEIN P24, CHLORIDE ION, IODIDE ION, ... | Authors: | Bester, S.M, Kvaratskhelia, M. | Deposit date: | 2021-07-27 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.27 Å) | Cite: | Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir. Mbio, 13, 2022
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7RMM
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7RAO
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6VKV
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6CQX
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX(+) | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 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, ... | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | Deposit date: | 2018-03-16 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6. Chem. Res. Toxicol., 31, 2018
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6CQY
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with EMPA and HI-6 | Descriptor: | 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, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ... | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | Deposit date: | 2018-03-16 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.449 Å) | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6. Chem. Res. Toxicol., 31, 2018
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6CQT
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by (-) Stereoisomer of VX | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 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, ... | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | Deposit date: | 2018-03-16 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.273 Å) | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6. Chem. Res. Toxicol., 31, 2018
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6CQU
| Crystal Structure of Recombinant Human Acetylcholinesterase with Reactivator HI-6 | Descriptor: | 2-(2-(2-(2-(2-(2-ETHOXYETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHOXY)ETHANOL, 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, ... | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | Deposit date: | 2018-03-16 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.308 Å) | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6. Chem. Res. Toxicol., 31, 2018
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6CQZ
| Crystal Structure of Recombinant Human Acetylcholinesterase Inhibited by VX | Descriptor: | 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, Acetylcholinesterase, ... | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | Deposit date: | 2018-03-16 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.216 Å) | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6. Chem. Res. Toxicol., 31, 2018
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6CQV
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(+) and HI-6 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 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, ... | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | Deposit date: | 2018-03-16 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.601 Å) | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6. Chem. Res. Toxicol., 31, 2018
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6CQW
| Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with VX(-) and HI-6 | Descriptor: | 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, 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM, ... | Authors: | Bester, S.M, Guelta, M.A, Pegan, S.D, Height, J.J. | Deposit date: | 2018-03-16 | Release date: | 2018-12-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.278 Å) | Cite: | Structural Insights of Stereospecific Inhibition of Human Acetylcholinesterase by VX and Subsequent Reactivation by HI-6. Chem. Res. Toxicol., 31, 2018
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6O69
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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 | Descriptor: | CHLORIDE ION, Capsid protein p24, IODIDE ION, ... | Authors: | Bester, S.M, Kvaratskhelia, M. | Deposit date: | 2021-10-28 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.39 Å) | Cite: | 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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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 | Descriptor: | CHLORIDE ION, Capsid protein p24, IODIDE ION, ... | Authors: | Bester, S.M, Kvaratskhelia, M. | Deposit date: | 2021-10-28 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | 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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6NEA
| Human Acetylcholinesterase in complex with reactivator, HLo7 | Descriptor: | 1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM, 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, ... | Authors: | Bester, S.M, McGuire, J, Height, J.J, Pegan, S.D. | Deposit date: | 2018-12-17 | Release date: | 2019-06-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.419 Å) | Cite: | Synthesis and Molecular Properties of Nerve Agent Reactivator HLo-7 Dimethanesulfonate. Acs Med.Chem.Lett., 10, 2019
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