7SI9
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![BU of 7si9 by Molmil](/molmil-images/mine/7si9) | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2021-10-12 | 公開日 | 2021-10-20 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 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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4RSG
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![BU of 4rsg by Molmil](/molmil-images/mine/4rsg) | Neutron crystal structure of Ras bound to the GTP analogue GppNHp | 分子名称: | GTPase HRas, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER | 著者 | Knihtila, R.R, Holzapfel, G, Weiss, K.L, Meilleur, F, Mattos, C. | 登録日 | 2014-11-07 | 公開日 | 2015-11-04 | 最終更新日 | 2024-02-28 | 実験手法 | NEUTRON DIFFRACTION (1.907 Å) | 主引用文献 | Neutron Crystal Structure of RAS GTPase Puts in Question the Protonation State of the GTP gamma-Phosphate. J.Biol.Chem., 290, 2015
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7TEH
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![BU of 7teh by Molmil](/molmil-images/mine/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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7TFR
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![BU of 7tfr by Molmil](/molmil-images/mine/7tfr) | Room temperature X-ray structure of SARS-CoV-2 main protease (3CL Mpro) in complex with NBH-2 | 分子名称: | (1R,2S,5S)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | 登録日 | 2022-01-07 | 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
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![BU of 7tdu by Molmil](/molmil-images/mine/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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5KSC
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![BU of 5ksc by Molmil](/molmil-images/mine/5ksc) | E166A/R274N/R276N Toho-1 Beta-lactamase aztreonam acyl-enzyme intermediate | 分子名称: | 2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-oxo-2-{[(2S,3S)-1-oxo-3-(sulfoamino)butan-2-yl]amino}ethylidene]amino}oxy)-2-methylpropanoic acid, Beta-lactamase Toho-1 | 著者 | Vandavasi, V.G, Langan, P.S, Weiss, K, Parks, J.M, Cooper, J.B, Ginell, S.L, Coates, L. | 登録日 | 2016-07-08 | 公開日 | 2016-11-09 | 最終更新日 | 2019-12-04 | 実験手法 | NEUTRON DIFFRACTION (2.1 Å) | 主引用文献 | Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate. Antimicrob. Agents Chemother., 61, 2017
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4HKL
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![BU of 4hkl by Molmil](/molmil-images/mine/4hkl) | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | 登録日 | 2012-10-15 | 公開日 | 2014-01-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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4HKO
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![BU of 4hko by Molmil](/molmil-images/mine/4hko) | Crystal Structures of Mutant Endo-beta-1,4-xylanase II (E177Q) in the apo form | 分子名称: | Endo-1,4-beta-xylanase 2, IODIDE ION | 著者 | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | 登録日 | 2012-10-15 | 公開日 | 2014-01-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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4HKW
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![BU of 4hkw by Molmil](/molmil-images/mine/4hkw) | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with Substrate and Products | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, Endo-1,4-beta-xylanase 2, ... | 著者 | Kovalevsky, A.Y, Wan, Q, Langan, P, Coates, L. | 登録日 | 2012-10-15 | 公開日 | 2014-01-08 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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4HK8
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![BU of 4hk8 by Molmil](/molmil-images/mine/4hk8) | Crystal Structures of Mutant Endo- -1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | 分子名称: | CITRIC ACID, Endo-1,4-beta-xylanase 2, GLYCEROL, ... | 著者 | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | 登録日 | 2012-10-15 | 公開日 | 2014-01-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.151 Å) | 主引用文献 | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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4HK9
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![BU of 4hk9 by Molmil](/molmil-images/mine/4hk9) | Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A) | 分子名称: | Endo-1,4-beta-xylanase 2, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | 著者 | Langan, P, Wan, Q, Coates, L, Kovalevsky, A. | 登録日 | 2012-10-15 | 公開日 | 2014-01-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | X-ray crystallographic studies of family 11 xylanase Michaelis and product complexes: implications for the catalytic mechanism. Acta Crystallogr.,Sect.D, 70, 2014
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6MO3
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![BU of 6mo3 by Molmil](/molmil-images/mine/6mo3) | Citrobacter freundii tyrosine phenol-lyase complexed with 4-hydroxypyridine and aminoacrylate from L-serine | 分子名称: | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ... | 著者 | Phillips, R.S. | 登録日 | 2018-10-04 | 公開日 | 2019-10-16 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Pressure and Temperature Effects on the Formation of Aminoacrylate Intermediates of Tyrosine Phenol-lyase Demonstrate Reaction Dynamics Acs Catalysis, 10, 2020
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6MLS
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![BU of 6mls by Molmil](/molmil-images/mine/6mls) | Citrobacter freundii tyrosine phenol-lyase complexed with 4-hydroxypyridine and aminoacrylate from L-tyrosine | 分子名称: | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ... | 著者 | Phillips, R.S. | 登録日 | 2018-09-27 | 公開日 | 2019-10-02 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Pressure and Temperature Effects on the Formation of Aminoacrylate Intermediates of Tyrosine Phenol-lyase Demonstrate Reaction Dynamics Acs Catalysis, 10, 2020
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6MPD
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![BU of 6mpd by Molmil](/molmil-images/mine/6mpd) | Citrobacter freundii tyrosine phenol-lyase complexed with 4-hydroxypyridine and aminoacrylate from 3-F-L-tyrosine | 分子名称: | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, 3-FLUOROTYROSINE, ... | 著者 | Phillips, R.S. | 登録日 | 2018-10-05 | 公開日 | 2019-10-16 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | 主引用文献 | Pressure and Temperature Effects on the Formation of Aminoacrylate Intermediates of Tyrosine Phenol-lyase Demonstrate Reaction Dynamics Acs Catalysis, 10, 2020
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6MME
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![BU of 6mme by Molmil](/molmil-images/mine/6mme) | Citrobacter freundii tyrosine phenol-lyase complexed with 4-hydroxypyridine and aminoacrylate from S-ethyl-L-cysteine | 分子名称: | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ... | 著者 | Phillips, R.S. | 登録日 | 2018-09-30 | 公開日 | 2019-10-02 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Pressure and Temperature Effects on the Formation of Aminoacrylate Intermediates of Tyrosine Phenol-lyase Demonstrate Reaction Dynamics Acs Catalysis, 10, 2020
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6MQQ
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![BU of 6mqq by Molmil](/molmil-images/mine/6mqq) | Citrobacter freundii F448A mutant tyrosine phenol-lyase complexed with 4-hydroxypyridine and aminoacrylate from S-ethyl-L-cysteine | 分子名称: | 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, POTASSIUM ION, ... | 著者 | Phillips, R.S. | 登録日 | 2018-10-10 | 公開日 | 2019-10-16 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Pressure and Temperature Effects on the Formation of Aminoacrylate Intermediates of Tyrosine Phenol-lyase Demonstrate Reaction Dynamics Acs Catalysis, 10, 2020
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6NV8
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![BU of 6nv8 by Molmil](/molmil-images/mine/6nv8) | Perdeuterated tyrosine phenol-lyase from Citrobacter freundii complexed with an aminoacrylate intermediate formed from S-ethyl-L-cysteine and 4-hydroxypyridine | 分子名称: | 2-AMINO-ACRYLIC ACID, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, ... | 著者 | Phillips, R.S. | 登録日 | 2019-02-04 | 公開日 | 2020-02-12 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Pressure and Temperature Effects on the Formation of Aminoacrylate Intermediates of Tyrosine Phenol-lyase Demonstrate Reaction Dynamics Acs Catalysis, 10, 2020
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4XQD
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![BU of 4xqd by Molmil](/molmil-images/mine/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
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![BU of 4xqw by Molmil](/molmil-images/mine/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
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![BU of 4xpv by Molmil](/molmil-images/mine/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
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![BU of 4xq4 by Molmil](/molmil-images/mine/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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5ZKZ
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![BU of 5zkz by Molmil](/molmil-images/mine/5zkz) | |
5ZIW
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![BU of 5ziw by Molmil](/molmil-images/mine/5ziw) | |
5ZII
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![BU of 5zii by Molmil](/molmil-images/mine/5zii) | |
5ZO0
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![BU of 5zo0 by Molmil](/molmil-images/mine/5zo0) | |