3KMF
 
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2G69
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2HB3
 | | Wild-type HIV-1 Protease in complex with potent inhibitor GRL06579 | | 分子名称: | (3AS,5R,6AR)-HEXAHYDRO-2H-CYCLOPENTA[B]FURAN-5-YL (2S,3S)-3-HYDROXY-4-(4-(HYDROXYMETHYL)-N-ISOBUTYLPHENYLSULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE, CHLORIDE ION, GLYCEROL, ... | | 著者 | Kovalevsky, A.Y, Weber, I.T. | | 登録日 | 2006-06-13 | | 公開日 | 2006-08-29 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Structure-Based Design of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance.
J.Med.Chem., 49, 2006
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2HS2
 | | Crystal structure of M46L mutant of HIV-1 protease complexed with TMC114 (darunavir) | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Weber, I.T, Kovalevsky, A.Y, Liu, F. | | 登録日 | 2006-07-20 | | 公開日 | 2006-10-03 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114.
J.Mol.Biol., 363, 2006
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2HS1
 | | Ultra-high resolution X-ray crystal structure of HIV-1 protease V32I mutant with TMC114 (darunavir) inhibitor | | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Weber, I.T, Kovalevsky, A.Y. | | 登録日 | 2006-07-20 | | 公開日 | 2006-10-03 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (0.84 Å) | | 主引用文献 | Ultra-high Resolution Crystal Structure of HIV-1 Protease Mutant Reveals Two Binding Sites for Clinical Inhibitor TMC114.
J.Mol.Biol., 363, 2006
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3B80
 | | HIV-1 protease mutant I54V complexed with gem-diol-amine intermediate NLLTQI | | 分子名称: | CHLORIDE ION, Protease, SODIUM ION, ... | | 著者 | Chumanevich, A.A, Kovalevsky, A.Y, Weber, I.T. | | 登録日 | 2007-10-31 | | 公開日 | 2007-12-18 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Caught in the Act: The 1.5 A Resolution Crystal Structures of the HIV-1 Protease and the I54V Mutant Reveal a Tetrahedral Reaction Intermediate.
Biochemistry, 46, 2007
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4FC1
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4JEC
 | | Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir | | 分子名称: | CHLORIDE ION, HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER | | 著者 | Kovalevsky, A.Y, Weber, I.T, Langan, P. | | 登録日 | 2013-02-26 | | 公開日 | 2013-07-24 | | 最終更新日 | 2024-02-28 | | 実験手法 | NEUTRON DIFFRACTION (2.01 Å), X-RAY DIFFRACTION | | 主引用文献 | Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design.
J.Med.Chem., 56, 2013
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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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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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2NNP
 | | Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir | | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, ACETIC ACID, GLYCEROL, ... | | 著者 | Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T. | | 登録日 | 2006-10-24 | | 公開日 | 2007-03-13 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
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2NMZ
 | | Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor saquinavir | | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, PROTEASE, SULFATE ION | | 著者 | Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T. | | 登録日 | 2006-10-23 | | 公開日 | 2007-03-13 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (0.97 Å) | | 主引用文献 | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
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2NNK
 | | Crystal structure analysis of HIV-1 protease mutant I84V with a inhibitor saquinavir | | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, ACETIC ACID, CHLORIDE ION, ... | | 著者 | Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T. | | 登録日 | 2006-10-24 | | 公開日 | 2007-03-13 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
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2NMY
 | | Crystal structure analysis of HIV-1 protease mutant V82A with a inhibitor saquinavir | | 分子名称: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, CHLORIDE ION, PROTEASE, ... | | 著者 | Tie, Y, Kovalevsky, A.Y, Boross, P, Wang, Y.F, Ghosh, A.K, Tozser, J, Harrison, R.W, Weber, I.T. | | 登録日 | 2006-10-23 | | 公開日 | 2007-03-13 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Atomic resolution crystal structures of HIV-1 protease and mutants V82A and I84V with saquinavir.
Proteins, 67, 2007
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5C8I
 | | Joint X-ray/neutron structure of Human Carbonic Anhydrase II in complex with Methazolamide | | 分子名称: | Carbonic anhydrase 2, N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide, ZINC ION | | 著者 | Aggarwal, M, Kovalevsky, A.Y, Fisher, S.Z, McKenna, R. | | 登録日 | 2015-06-25 | | 公開日 | 2016-07-20 | | 最終更新日 | 2024-03-06 | | 実験手法 | NEUTRON DIFFRACTION (1.56 Å), X-RAY DIFFRACTION | | 主引用文献 | Neutron structure of human carbonic anhydrase II in complex with methazolamide: mapping the solvent and hydrogen-bonding patterns of an effective clinical drug.
IUCrJ, 3, 2016
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5C6E
 | | Joint X-ray/neutron structure of equine cyanomet hemoglobin in R state | | 分子名称: | CYANIDE ION, Hemoglobin subunit alpha, Hemoglobin subunit beta, ... | | 著者 | Dajnowicz, S, Sean, S, Hanson, B.L, Fisher, S.Z, Langan, P, Kovalevsky, A.Y, Mueser, T.C. | | 登録日 | 2015-06-22 | | 公開日 | 2016-06-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | NEUTRON DIFFRACTION (1.7 Å), X-RAY DIFFRACTION | | 主引用文献 | Visualizing the Bohr effect in hemoglobin: neutron structure of equine cyanomethemoglobin in the R state and comparison with human deoxyhemoglobin in the T state.
Acta Crystallogr D Struct Biol, 72, 2016
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5R42
 | | Crystal Structure of deuterated gamma-Chymotrypsin at pH 7.5, room temperature | | 分子名称: | IODIDE ION, gamma-Chymotrypsin, peptide SWPW, ... | | 著者 | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | 登録日 | 2020-02-18 | | 公開日 | 2021-09-01 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5R49
 | | Crystal Structure of gamma-Chymotrypsin at pH 5.6, cryo temperature | | 分子名称: | IODIDE ION, MALONATE ION, gamma-chymotrypsin, ... | | 著者 | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | 登録日 | 2020-02-18 | | 公開日 | 2021-09-01 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5R45
 | | Crystal Structure of gamma-Chymotrypsin at pH 7.5, cryo temperature | | 分子名称: | Chymotrypsinogen A, IODIDE ION, MALONATE ION, ... | | 著者 | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | 登録日 | 2020-02-18 | | 公開日 | 2021-09-01 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5R4C
 | | Crystal Structure of gamma-Chymotrypsin at pH 9, room temperature | | 分子名称: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | | 著者 | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | 登録日 | 2020-02-18 | | 公開日 | 2021-09-01 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5R48
 | | Crystal Structure of gamma-Chymotrypsin at pH 5.6, room temperature | | 分子名称: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | | 著者 | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | 登録日 | 2020-02-18 | | 公開日 | 2021-09-01 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5R4A
 | | Crystal Structure of deuterated gamma-Chymotrypsin at pH 9, room temperature | | 分子名称: | IODIDE ION, SULFATE ION, gamma-chymotrypsin, ... | | 著者 | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | 登録日 | 2020-02-18 | | 公開日 | 2021-09-01 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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5R44
 | | Crystal Structure of gamma-Chymotrypsin at pH 7.5, room temperature | | 分子名称: | Chymotrypsinogen A, IODIDE ION, peptide SWPW, ... | | 著者 | Kreinbring, C.A, Wilson, M.A, Kovalevsky, A.Y, Blakeley, M.P, Fisher, S.Z, Lazar, L.M, Moulin, A.G, Novak, W.R, Petsko, G.A, Ringe, D. | | 登録日 | 2020-02-18 | | 公開日 | 2021-09-01 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | | 主引用文献 | Effect of Temperature and pH on Ionizable Residues in gamma-Chymotrypsin: a X-ray and Neutron Crystallography Study
To be published
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