5QFB
 
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_PKOOA000283c | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-ethylthieno[2,3-d]pyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | 登録日 | 2018-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2019-02-06 | | 実験手法 | X-RAY DIFFRACTION (1.851 Å) | | 主引用文献 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFQ
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000491a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(1S,2S,3S,4R)-3-hydroxy-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-2-yl]cyclobutanecarboxamide, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | 登録日 | 2018-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.621 Å) | | 主引用文献 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QG5
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000811b | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-hydroxybenzonitrile, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | 登録日 | 2018-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QDZ
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000435a | | 分子名称: | (azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | 登録日 | 2018-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.141 Å) | | 主引用文献 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QEA
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000733a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-[(4-phenyloxan-4-yl)methyl]acetamide, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | 登録日 | 2018-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.743 Å) | | 主引用文献 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QES
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000141a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, ~{N}-(4-chlorophenyl)methanesulfonamide | | 著者 | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | 登録日 | 2018-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.745 Å) | | 主引用文献 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QF2
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000187a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(5,6-dichloro-1H-benzimidazol-1-yl)butan-1-ol, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | 登録日 | 2018-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.772 Å) | | 主引用文献 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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5QFL
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000206a | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{[4-(trifluoromethyl)phenyl]amino}-1,3,4-thiadiazole-2(3H)-thione, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Keedy, D.A, Hill, Z.B, Biel, J.T, Kang, E, Rettenmaier, T.J, Brandao-Neto, J, von Delft, F, Wells, J.A, Fraser, J.S. | | 登録日 | 2018-08-30 | | 公開日 | 2018-10-10 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.824 Å) | | 主引用文献 | An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Elife, 7, 2018
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8DU7
 | | Room-temperature serial synchrotron crystallography (SSX) structure of apo PTP1B | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | 著者 | Ebrahim, A, Sharma, S, Keedy, D.A. | | 登録日 | 2022-07-27 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Room-temperature serial synchrotron crystallography of the human phosphatase PTP1B.
Acta Crystallogr.,Sect.F, 79, 2023
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6DMI
 | | A multiconformer ligand model of 5T5 bound to BACE-1 | | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMH
 | | A multiconformer ligand model of acylenzyme intermediate of meropenem bound to an SFC-1 E166A mutant | | 分子名称: | (4R,5S)-3-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-4,5-d ihydro-1H-pyrrole-2-carboxylic acid, 1,2-ETHANEDIOL, Beta-lactamase | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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6DMK
 | | A multiconformer ligand model of an isoxazolyl-benzimidazole ligand bound to the bromodomain of human CREBBP | | 分子名称: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazole, CREB-binding protein, ... | | 著者 | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | | 登録日 | 2018-06-05 | | 公開日 | 2018-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | | 主引用文献 | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps.
J. Med. Chem., 61, 2018
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8U1E
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8SLT
 | | Crystal structure of human STEP (PTPN5) at physiological temperature (310 K) and ambient pressure (0.1 MPa) | | 分子名称: | SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | 著者 | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | 登録日 | 2023-04-24 | | 公開日 | 2023-06-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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8SLS
 | | Crystal structure of human STEP (PTPN5) at cryogenic temperature (100 K) and ambient pressure (0.1 MPa) | | 分子名称: | GLYCEROL, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | 著者 | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | 登録日 | 2023-04-24 | | 公開日 | 2023-06-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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8SLU
 | | Crystal structure of human STEP (PTPN5) at cryogenic temperature (100 K) and high pressure (205 MPa) | | 分子名称: | GLYCEROL, SULFATE ION, Tyrosine-protein phosphatase non-receptor type 5 | | 著者 | Ebrahim, A, Guerrero, L, Riley, B.T, Kim, M, Huang, Q, Finke, A.D, Keedy, D.A. | | 登録日 | 2023-04-24 | | 公開日 | 2023-06-21 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Pushed to extremes: distinct effects of high temperature vs. pressure on the structure of an atypical phosphatase.
Biorxiv, 2023
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7MHF
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 100 K | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ).
Iucrj, 9, 2022
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7MHG
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 240 K | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.5302 Å) | | 主引用文献 | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ).
Iucrj, 9, 2022
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7MHL
 | | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 100 K | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ).
Iucrj, 9, 2022
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7MHM
 | | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 240 K | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.5302 Å) | | 主引用文献 | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ).
Iucrj, 9, 2022
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7MHN
 | | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 277 K | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.1908 Å) | | 主引用文献 | The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro )
Iucrj, 9, 2022
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7MHJ
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 298 K and High Humidity | | 分子名称: | 3C-like proteinase, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.0005 Å) | | 主引用文献 | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ).
Iucrj, 9, 2022
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7MHO
 | | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 298 K | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro )
Iucrj, 9, 2022
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7MHI
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) at 298 K | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | The tem-per-ature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro ).
Iucrj, 9, 2022
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7MHQ
 | | Ensemble refinement structure of SARS-CoV-2 main protease (Mpro) at 310 K | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, ZINC ION | | 著者 | Ebrahim, A, Riley, B.T, Kumaran, D, Andi, B, Fuchs, M.R, McSweeney, S, Keedy, D.A. | | 登録日 | 2021-04-15 | | 公開日 | 2021-05-12 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.9601 Å) | | 主引用文献 | The temperature-dependent conformational ensemble of SARS-CoV-2 main protease (M pro )
Iucrj, 9, 2022
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