2XHJ
 
 | | Circular permutation provides an evolutionary link between two families of calcium-dependent carbohydrate binding modules. SeMet form of vCBM60. | | Descriptor: | CALCIUM ION, CALCIUM-DEPENDENT CARBOHYDRATE BINDING MODULE | | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D, Ratnaparkhe, S, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2010-06-16 | | Release date: | 2010-07-21 | | Last modified: | 2019-05-08 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules
J.Biol.Chem., 285, 2010
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2XHH
 | | Circular permutation provides an evolutionary link between two families of calcium-dependent carbohydrate binding modules | | Descriptor: | (2S)-2-hydroxybutanedioic acid, CALCIUM ION, CARBOHYDRATE BINDING MODULE | | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D, Ratnaparkhe, S, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2010-06-16 | | Release date: | 2010-07-21 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules
J.Biol.Chem., 285, 2010
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2XFD
 | | vCBM60 in complex with cellobiose | | Descriptor: | CALCIUM ION, CARBOHYDRATE BINDING MODULE, GLYCEROL, ... | | Authors: | Montanier, C, Flint, J.E, Bolam, D.N, Xie, H, Liu, Z, Rogowski, A, Weiner, D.P, Nurizzo, D, Roberts, S.M, Turkenburg, J.P, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2010-05-21 | | Release date: | 2010-06-16 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Circular Permutation Provides an Evolutionary Link between Two Families of Calcium-Dependent Carbohydrate Binding Modules.
J.Biol.Chem., 285, 2010
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6N5V
 | | Crystal Structure of Strictosidine in complex with 1H-indole-4-ethanamine | | Descriptor: | 2-(1H-indol-4-yl)ethan-1-amine, Strictosidine synthase | | Authors: | Cai, Y, Shao, N, Xie, H, Futamura, Y, Panjikar, S, Liu, H, Zhu, H, Osada, H, Zou, H. | | Deposit date: | 2018-11-22 | | Release date: | 2019-11-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.549 Å) | | Cite: | Crystal Structure of Strictosidine in complex with 1H-indole-4-ethanamine
to be published
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1GNY
 | | xylan-binding module CBM15 | | Descriptor: | SODIUM ION, XYLANASE 10C, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | | Authors: | Szabo, S, Jamal, S, Xie, H, Charnock, S.J, Bolam, D.N, Gilbert, H.J, Davies, G.J. | | Deposit date: | 2001-10-10 | | Release date: | 2001-11-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Structure of a Family 15 Carbohydrate-Binding Module in Complex with Xylopentaose: Evidence that Xylan Binds in an Approximate Three-Fold Helical Conformation
J.Biol.Chem., 276, 2001
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1US3
 | | Native xylanase10C from Cellvibrio japonicus | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ENDO-BETA-1,4-XYLANASE PRECURSOR, GLYCEROL, ... | | Authors: | Pell, G, Szabo, L, Charnock, S.J, Xie, H, Gloster, T.M, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2003-11-17 | | Release date: | 2003-12-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and Biochemical Analysis of Cellvibrio Japonicus Xylanase 10C: How Variation in Substrate-Binding Cleft Influences the Catalytic Profile of Family Gh-10 Xylanases
J.Biol.Chem., 279, 2004
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1US2
 | | Xylanase10C (mutant E385A) from Cellvibrio japonicus in complex with xylopentaose | | Descriptor: | ENDO-BETA-1,4-XYLANASE, beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose-(1-4)-beta-D-xylopyranose | | Authors: | Pell, G, Szabo, L, Charnock, S.J, Xie, H, Gloster, T.M, Davies, G.J, Gilbert, H.J. | | Deposit date: | 2003-11-17 | | Release date: | 2003-12-18 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structural and Biochemical Analysis of Cellvibrio Japonicus Xylanase 10C: How Variation in Substrate-Binding Cleft Influences the Catalytic Profile of Family Gh-10 Xylanases
J.Biol.Chem., 279, 2004
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8GJM
 | | 17b10 fab in complex with full-length SARS-CoV-2 Spike G614 trimer | | 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: | Kwon, H.J, Zhang, J, Kosikova, M, Tang, W.C, Rodriguez, U.O, Peng, H.Q, Meseda, C.A, Pedro, C.L, Schmeisser, F, Lu, J.M, Zhou, B, Davis, C.T, Wentworth, D.E, Chen, W.H, Shriver, M.C, Pasetti, M.F, Weir, J.P, Chen, B, Xie, H. | | Deposit date: | 2023-03-16 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Distinct in vitro and in vivo neutralization profiles of monoclonal antibodies elicited by the receptor binding domain of the ancestral SARS-CoV-2.
J Med Virol, 95, 2023
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8GJN
 | | 17B10 fab in complex with up-RBD of SARS-CoV-2 Spike G614 trimer | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of 17B10 Fab, Light chain of 17B10 Fab, ... | | Authors: | Kwon, H.J, Zhang, J, Kosikova, M, Tang, W.C, Rodriguez, U.O, Peng, H.Q, Meseda, C.A, Pedro, C.L, Schmeisser, F, Lu, J.M, Zhou, B, Davis, C.T, Wentworth, D.E, Chen, W.H, Shriver, M.C, Pasetti, M.F, Weir, J.P, Chen, B, Xie, H. | | Deposit date: | 2023-03-16 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-19 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Distinct in vitro and in vivo neutralization profiles of monoclonal antibodies elicited by the receptor binding domain of the ancestral SARS-CoV-2.
J Med Virol, 95, 2023
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1YGT
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6M2N
 | | SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor | | Descriptor: | 3C-like proteinase, 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one | | Authors: | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | | Deposit date: | 2020-02-28 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.198 Å) | | Cite: | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
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6M2Q
 | | SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21) | | Descriptor: | 3C-like proteinase | | Authors: | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | | Deposit date: | 2020-02-28 | | Release date: | 2020-04-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
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4PUS
 | | Crystal Structure of Influenza A Virus Matrix Protein M1 | | Descriptor: | Matrix protein 1 | | Authors: | Safo, M.K, Musayev, F.N, Mosier, P.D, Xie, H, Desai, U.R. | | Deposit date: | 2014-03-13 | | Release date: | 2014-10-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structures of influenza a virus matrix protein m1: variations on a theme.
Plos One, 9, 2014
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5V6G
 | | Crystal structure of Influenza A virus Matrix Protein M1(NLS-88R) | | Descriptor: | Matrix protein 1 | | Authors: | Musayev, F.N, Safo, M.K, Desai, U.R, Xie, H, Mosier, P.D, Chiang, M.-J. | | Deposit date: | 2017-03-16 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Maintaining pH-dependent conformational flexibility of M1 is critical for efficient influenza A virus replication.
Emerg Microbes Infect, 6, 2017
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5V7S
 | | Crystal structure of Influenza A virus matrix protein M1 (NLS-88E, pH 6.2) | | Descriptor: | Matrix protein 1, PHOSPHATE ION | | Authors: | Musayev, F.N, Safo, M.K, Althufairi, B, Desai, U.R, Xie, H, Mosier, P.D, Chiang, M.-J, Zhou, Q. | | Deposit date: | 2017-03-20 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Maintaining pH-dependent conformational flexibility of M1 is critical for efficient influenza A virus replication.
Emerg Microbes Infect, 6, 2017
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5V8A
 | | Crystal structure of Influenza A virus matrix protein M1 (NLS-88R, pH 7.3) | | Descriptor: | Matrix protein 1 | | Authors: | Musayev, F.N, Safo, M.K, Desai, U.R, Xie, H, Mosier, P.D, Zhou, Q, Chiang, M.-J, Kosikova, M. | | Deposit date: | 2017-03-21 | | Release date: | 2017-04-19 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Maintaining pH-dependent conformational flexibility of M1 is critical for efficient influenza A virus replication.
Emerg Microbes Infect, 6, 2017
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5V7B
 | | Crystal structure of Influenza A virus matrix protein M1 (NLS-88E) | | Descriptor: | Matrix protein 1 | | Authors: | Musayev, F.N, Safo, M.K, Desai, U.R, Xie, H, Mosier, P.D, Chiang, M.-J. | | Deposit date: | 2017-03-20 | | Release date: | 2017-04-12 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Maintaining pH-dependent conformational flexibility of M1 is critical for efficient influenza A virus replication.
Emerg Microbes Infect, 6, 2017
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8IFQ
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2 | | Descriptor: | (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 nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFS
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7 | | Descriptor: | (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFP
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFT
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10 | | Descriptor: | (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IFR
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3 | | Descriptor: | (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-19 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGX
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432) | | Descriptor: | (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8IGY
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir | | Descriptor: | (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 nsp5 | | Authors: | Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C. | | Deposit date: | 2023-02-21 | | Release date: | 2023-10-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
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8HI9
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with Robinetin | | Descriptor: | 3,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one, 3C-like proteinase nsp5 | | Authors: | Su, H.X, Xie, H, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-11-19 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery of Polyphenolic Natural Products as SARS-CoV-2 M pro Inhibitors for COVID-19.
Pharmaceuticals, 16, 2023
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