5S4U
 
 | | Tubulin-Z30620520-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S4X
 | | Tubulin-Z2856434917-complex | | Descriptor: | 1-(3,4-dimethoxyphenyl)methanamine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.53 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S5R
 | | Tubulin-Z33452106-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S50
 | | Tubulin-Z57299526-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S65
 | | Tubulin-Z1354416068-complex | | Descriptor: | 1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S51
 | | Tubulin-Z1251207602-complex | | Descriptor: | 1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S5P
 | | Tubulin-Z53825177-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S52
 | | Tubulin-Z50145861-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, CALCIUM ION, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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5S66
 | | Tubulin-Z2856434929-complex | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(4-methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O. | | Deposit date: | 2020-11-08 | | Release date: | 2021-06-30 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
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6YWK
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6YWL
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with ADP-ribose | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5-DIPHOSPHORIBOSE, MAGNESIUM ION, ... | | Authors: | Schroeder, M, Ni, X, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6YWM
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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7NT1
 | | Crystal structure of SARS CoV2 main protease in complex with FSP007 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT2
 | | Crystal structure of SARS CoV2 main protease in complex with FSP006 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.145 Å) | | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT3
 | | Crystal structure of SARS CoV2 main protease in complex with FSCU015 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-08 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.325 Å) | | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7NTV
 | | Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map) | | Descriptor: | 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-10 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.065 Å) | | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7NUK
 | | Crystal structure of SARS CoV2 main protease in complex with EG009 (modelled using PanDDA event map) | | Descriptor: | 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | | Deposit date: | 2021-03-12 | | Release date: | 2021-06-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7BF5
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with ADP-ribose-phosphate (ADP-ribose-2'-phosphate, ADPRP) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, NSP3 macrodomain, ... | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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7BF6
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with remdesivir metabolite GS-441524 | | Descriptor: | (2~{R},3~{R},4~{S},5~{R})-2-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolane-2-carbonitrile, 1,2-ETHANEDIOL, Papain-like protease nsp3 | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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7BF3
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with adenosine | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE, MAGNESIUM ION, ... | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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7BF4
 | | Crystal structure of SARS-CoV-2 macrodomain in complex with GMP | | Descriptor: | 1,2-ETHANEDIOL, GUANOSINE-5'-MONOPHOSPHATE, NSP3 macrodomain | | Authors: | Ni, X, Knapp, S, Chaikuad, A, Structural Genomics Consortium, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-12-31 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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7QMB
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 3) | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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7QMO
 | | Endothiapepsin in complex with compound TL00150 at room-temperature (temperature ramping down structure 16) | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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7QLU
 | | Endothiapepsin apo at 100K | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, Endothiapepsin | | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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7QLV
 | | Endothiapepsin in 5% DMSO at 100 K | | Descriptor: | 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, DIMETHYL SULFOXIDE, Endothiapepsin | | Authors: | Huang, C.Y, Aumonier, S, Wang, M. | | Deposit date: | 2021-12-20 | | Release date: | 2022-08-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.41 Å) | | Cite: | Probing ligand binding of endothiapepsin by `temperature-resolved' macromolecular crystallography.
Acta Crystallogr D Struct Biol, 78, 2022
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