2VS2
| Neutron diffraction structure of endothiapepsin in complex with a gem- diol inhibitor. | 分子名称: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide | 著者 | Coates, L, Tuan, H.-F, Tomanicek, S, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | 登録日 | 2008-04-17 | 公開日 | 2008-05-27 | 最終更新日 | 2023-11-15 | 実験手法 | NEUTRON DIFFRACTION (2 Å) | 主引用文献 | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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3BYC
| Joint neutron and X-ray structure of diisopropyl fluorophosphatase. Deuterium occupancies are 1-Q, where Q is occupancy of H | 分子名称: | CALCIUM ION, Diisopropyl-fluorophosphatase | 著者 | Blum, M.-M, Mustyakimov, M, Ruterjans, H, Schoenborn, B.P, Langan, P, Chen, J.C.-H. | 登録日 | 2008-01-15 | 公開日 | 2009-01-27 | 最終更新日 | 2024-02-21 | 実験手法 | NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION | 主引用文献 | Rapid determination of hydrogen positions and protonation states of diisopropyl fluorophosphatase by joint neutron and X-ray diffraction refinement. Proc.Natl.Acad.Sci.Usa, 106, 2009
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2JJJ
| Endothiapepsin in complex with a gem-diol inhibitor. | 分子名称: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION | 著者 | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | 登録日 | 2008-04-09 | 公開日 | 2008-05-27 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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2JJI
| Endothiapepsin in complex with a gem-diol inhibitor. | 分子名称: | ENDOTHIAPEPSIN, N~2~-[(2R)-2-benzyl-3-(tert-butylsulfonyl)propanoyl]-N-{(1R)-1-(cyclohexylmethyl)-3,3-difluoro-2,2-dihydroxy-4-[(2-morpholin-4-ylethyl)amino]-4-oxobutyl}-3-(1H-imidazol-3-ium-4-yl)-L-alaninamide, SULFATE ION | 著者 | Coates, L, Tuan, H.-F, Tomanicek, S.J, Kovalevsky, A, Mustyakimov, M, Erskine, P, Cooper, J. | 登録日 | 2008-04-09 | 公開日 | 2008-05-27 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | The Catalytic Mechanism of an Aspartic Proteinase Explored with Neutron and X-Ray Diffraction J.Am.Chem.Soc., 130, 2008
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3QBA
| Reintroducing Electrostatics into Macromolecular Crystallographic Refinement: Z-DNA (X-ray) | 分子名称: | Z-DNA | 著者 | Fenn, T.D, Schnieders, M.J, Mustyakimov, M, Wu, C, Langan, P, Pande, V.S, Brunger, A.T. | 登録日 | 2011-01-12 | 公開日 | 2011-03-02 | 最終更新日 | 2024-02-21 | 実験手法 | NEUTRON DIFFRACTION (1.53 Å), X-RAY DIFFRACTION | 主引用文献 | Reintroducing electrostatics into macromolecular crystallographic refinement: application to neutron crystallography and DNA hydration. Structure, 19, 2011
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2INQ
| Neutron Crystal Structure of Escherichia coli Dihydrofolate Reductase Bound to the Anti-cancer drug, Methotrexate | 分子名称: | Dihydrofolate reductase, N-(4-{[(2,4-DIAMINOPTERIDIN-1-IUM-6-YL)METHYL](METHYL)AMINO}BENZOYL)-L-GLUTAMIC ACID | 著者 | Bennett, B.C, Langan, P.A, Coates, L, Schoenborn, B, Dealwis, C.G. | 登録日 | 2006-10-08 | 公開日 | 2007-02-06 | 最終更新日 | 2023-08-30 | 実験手法 | NEUTRON DIFFRACTION (2.2 Å) | 主引用文献 | Neutron diffraction studies of Escherichia coli dihydrofolate reductase complexed with methotrexate. Proc.Natl.Acad.Sci.Usa, 103, 2006
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7JY2
| Z-DNA joint X-ray/Neutron | 分子名称: | Chains: A,B | 著者 | Harp, J.M, Coates, L, Egli, M. | 登録日 | 2020-08-28 | 公開日 | 2021-04-28 | 最終更新日 | 2024-04-03 | 実験手法 | NEUTRON DIFFRACTION (1.5 Å), X-RAY DIFFRACTION | 主引用文献 | Water structure around a left-handed Z-DNA fragment analyzed by cryo neutron crystallography. Nucleic Acids Res., 49, 2021
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4XQD
| X-ray structure analysis of xylanase-WT at pH4.0 | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | 登録日 | 2015-01-19 | 公開日 | 2015-09-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQW
| X-ray structure analysis of xylanase-N44E with MES at pH6.0 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | 登録日 | 2015-01-20 | 公開日 | 2015-09-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XPV
| Neutron and X-ray structure analysis of xylanase: N44D at pH6 | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | 登録日 | 2015-01-18 | 公開日 | 2015-09-30 | 最終更新日 | 2023-09-27 | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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4XQ4
| X-ray structure analysis of xylanase - N44D | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Wan, Q, Park, J.M, Riccardi, D.M, Hanson, L.B, Fisher, Z, Smith, J.C, Ostermann, A, Schrader, T, Graham, D.E, Coates, L, Langan, P, Kovalevsky, A.Y. | 登録日 | 2015-01-19 | 公開日 | 2015-09-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Direct determination of protonation states and visualization of hydrogen bonding in a glycoside hydrolase with neutron crystallography. Proc.Natl.Acad.Sci.USA, 112, 2015
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7TEH
| Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-2 | 分子名称: | (1R,2S,5S)-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-01-05 | 公開日 | 2022-03-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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7TDU
| Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with BBH-1 | 分子名称: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxo(1-~2~H)pyrrolidin-3-yl]propan-2-yl}-3-{N-[tert-butyl(~2~H)carbamoyl]-3-methyl-L-(N-~2~H)valyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-(~2~H)carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-01-03 | 公開日 | 2022-03-02 | 最終更新日 | 2024-04-03 | 実験手法 | NEUTRON DIFFRACTION (1.85 Å), X-RAY DIFFRACTION | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease Nat Commun, 13, 2022
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8C3W
| Crystal structure of a computationally designed heme binding protein, dnHEM1 | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, ... | 著者 | Ortmayer, M, Levy, C. | 登録日 | 2022-12-29 | 公開日 | 2023-07-05 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Design of Heme Enzymes with a Tunable Substrate Binding Pocket Adjacent to an Open Metal Coordination Site. J.Am.Chem.Soc., 145, 2023
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9EM1
| Human pyridoxal phosphatase in complex with 7,8-dihydroxyflavone and phosphate | 分子名称: | 7,8-bis(oxidanyl)-2-phenyl-chromen-4-one, Chronophin, GLYCEROL, ... | 著者 | Brenner, M, Gohla, A, Schindelin, H. | 登録日 | 2024-03-07 | 公開日 | 2024-06-12 | 最終更新日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | 7,8-Dihydroxyflavone is a direct inhibitor of human and murine pyridoxal phosphatase. Elife, 13, 2024
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5KAF
| RT XFEL structure of Photosystem II in the dark state at 3.0 A resolution | 分子名称: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | 著者 | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Fuller, F, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Waterman, D.G, Evans, G, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | 登録日 | 2016-06-01 | 公開日 | 2016-11-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (3.00001 Å) | 主引用文献 | Structure of photosystem II and substrate binding at room temperature. Nature, 540, 2016
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5KAI
| NH3-bound RT XFEL structure of Photosystem II 500 ms after the 2nd illumination (2F) at 2.8 A resolution | 分子名称: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | 著者 | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Fuller, F, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Waterman, D.G, Evans, G, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | 登録日 | 2016-06-01 | 公開日 | 2016-11-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.80000925 Å) | 主引用文献 | Structure of photosystem II and substrate binding at room temperature. Nature, 540, 2016
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3QZA
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4DVO
| Room-temperature joint X-ray/neutron structure of D-xylose isomerase in complex with 2Ni2+ and per-deuterated D-sorbitol at pH 5.9 | 分子名称: | NICKEL (II) ION, Xylose isomerase, sorbitol | 著者 | Kovalevsky, A.Y, Hanson, L, Langan, P. | 登録日 | 2012-02-23 | 公開日 | 2012-08-29 | 最終更新日 | 2024-02-28 | 実験手法 | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | 主引用文献 | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography. Acta Crystallogr.,Sect.D, 68, 2012
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6HLK
| Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit. | 分子名称: | Redirecting phage packaging protein C (RppC) | 著者 | Penades, J.R, Bacarizo, J, Marina, A, Alqasmi, M, Fillol-Salom, A, Roszak, A.W, Ciges-Tomas, J.R. | 登録日 | 2018-09-11 | 公開日 | 2019-07-31 | 最終更新日 | 2019-09-18 | 実験手法 | X-RAY DIFFRACTION (2.42 Å) | 主引用文献 | Hijacking the Hijackers: Escherichia coli Pathogenicity Islands Redirect Helper Phage Packaging for Their Own Benefit. Mol.Cell, 75, 2019
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4DUO
| Room-temperature X-ray structure of D-Xylose Isomerase in complex with 2Mg2+ ions and xylitol at pH 7.7 | 分子名称: | MAGNESIUM ION, Xylitol, Xylose isomerase | 著者 | Kovalevsky, A.Y, Hanson, L, Langan, P. | 登録日 | 2012-02-22 | 公開日 | 2012-08-29 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Inhibition of D-xylose isomerase by polyols: atomic details by joint X-ray/neutron crystallography. Acta Crystallogr.,Sect.D, 68, 2012
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5MJL
| Single-shot pink beam serial crystallography: Proteinase K | 分子名称: | 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... | 著者 | Meents, A, Oberthuer, D, Lieske, J, Srajer, V. | 登録日 | 2016-12-01 | 公開日 | 2017-11-15 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.21013784 Å) | 主引用文献 | Pink-beam serial crystallography. Nat Commun, 8, 2017
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5TIS
| Room temperature XFEL structure of the native, doubly-illuminated photosystem II complex | 分子名称: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | 著者 | Young, I.D, Ibrahim, M, Chatterjee, R, Gul, S, Fuller, F, Koroidov, S, Brewster, A.S, Tran, R, Alonso-Mori, R, Kroll, T, Michels-Clark, T, Laksmono, H, Sierra, R.G, Stan, C.A, Hussein, R, Zhang, M, Douthit, L, Kubin, M, de Lichtenberg, C, Pham, L.V, Nilsson, H, Cheah, M.H, Shevela, D, Saracini, C, Bean, M.A, Seuffert, I, Sokaras, D, Weng, T.-C, Pastor, E, Weninger, C, Fransson, T, Lassalle, L, Braeuer, P, Aller, P, Docker, P.T, Andi, B, Orville, A.M, Glownia, J.M, Nelson, S, Sikorski, M, Zhu, D, Hunter, M.S, Aquila, A, Koglin, J.E, Robinson, J, Liang, M, Boutet, S, Lyubimov, A.Y, Uervirojnangkoorn, M, Moriarty, N.W, Liebschner, D, Afonine, P.V, Watermann, D.G, Evans, G, Wernet, P, Dobbek, H, Weis, W.I, Brunger, A.T, Zwart, P.H, Adams, P.D, Zouni, A, Messinger, J, Bergmann, U, Sauter, N.K, Kern, J, Yachandra, V.K, Yano, J. | 登録日 | 2016-10-03 | 公開日 | 2016-11-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.25000381 Å) | 主引用文献 | Structure of photosystem II and substrate binding at room temperature. Nature, 540, 2016
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3CWH
| D-xylose Isomerase in complex with linear product, per-deuterated xylulose | 分子名称: | D-XYLULOSE, HYDROXIDE ION, MAGNESIUM ION, ... | 著者 | Kovalevsky, A.Y, Langan, P, Glusker, J.P. | 登録日 | 2008-04-21 | 公開日 | 2008-08-05 | 最終更新日 | 2023-08-30 | 実験手法 | NEUTRON DIFFRACTION (2.2 Å) | 主引用文献 | Hydrogen location in stages of an enzyme-catalyzed reaction: time-of-flight neutron structure of D-xylose isomerase with bound D-xylulose Biochemistry, 47, 2008
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3TMJ
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