6YJN
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![BU of 6yjn by Molmil](/molmil-images/mine/6yjn) | |
6PIQ
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![BU of 6piq by Molmil](/molmil-images/mine/6piq) | Crystal Structure of EcDsbA in a complex with unpurified reaction product G6 (pyrazole 9) | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-26 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6YQC
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![BU of 6yqc by Molmil](/molmil-images/mine/6yqc) | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor | Descriptor: | (1~{R},2~{S},4~{R},5~{S},6~{R})-6-[(2~{S},3~{R},4~{R},5~{S},6~{R})-5-heptoxy-6-(hydroxymethyl)-3,4-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)cyclohexane-1,2,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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6YQ9
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![BU of 6yq9 by Molmil](/molmil-images/mine/6yq9) | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol epoxide inhibitor | Descriptor: | (1R,2R,3S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)cyclohexyl alpha-D-glucopyranoside, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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6YQB
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![BU of 6yqb by Molmil](/molmil-images/mine/6yqb) | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol cyclosulfate inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Alpha-amylase, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2021-02-10 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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4MHU
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![BU of 4mhu by Molmil](/molmil-images/mine/4mhu) | Crystal structure of EctD from S. alaskensis with bound Fe | Descriptor: | Ectoine hydroxylase, FE (III) ION, N-DODECYL-N,N-DIMETHYLGLYCINATE | Authors: | Widderich, N, Hoeppner, A, Pittelkow, M, Heider, J, Smits, S.H, Bremer, E. | Deposit date: | 2013-08-30 | Release date: | 2014-09-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Crystal structure of the ectoine hydroxylase, a snapshot of the active site. J.Biol.Chem., 289, 2014
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5ME6
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![BU of 5me6 by Molmil](/molmil-images/mine/5me6) | Crystal Structure of eiF4E from C. melo bound to a CAP analog | Descriptor: | 7N-METHYL-8-HYDROGUANOSINE-5'-DIPHOSPHATE, Eukaryotic transcription initiation factor 4E | Authors: | Querol-Audi, J, Silva, C, Miras, M, Aranda-Regules, M, Verdaguer, N. | Deposit date: | 2016-11-14 | Release date: | 2017-08-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure of eIF4E in Complex with an eIF4G Peptide Supports a Universal Bipartite Binding Mode for Protein Translation. Plant Physiol., 174, 2017
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6PG2
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![BU of 6pg2 by Molmil](/molmil-images/mine/6pg2) | Crystal Structure of EcDsbA in a complex with unpurified reaction product H5 (morpholine 8) | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-23 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6YQA
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![BU of 6yqa by Molmil](/molmil-images/mine/6yqa) | Taka-amylase in complex with alpha-glucosyl epi-cyclophellitol aziridine inhibitor | Descriptor: | (1~{S},2~{R},3~{R},4~{R},5~{R})-5-(8-azanyloctylamino)-4-(hydroxymethyl)cyclohexane-1,2,3-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Armstrong, Z, Chen, Y, Artola, M, Overkleeft, H, Davies, G. | Deposit date: | 2020-04-16 | Release date: | 2021-02-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Activity-Based Protein Profiling of Retaining alpha-Amylases in Complex Biological Samples. J.Am.Chem.Soc., 143, 2021
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6PBI
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![BU of 6pbi by Molmil](/molmil-images/mine/6pbi) | Crystal Structure of EcDsbA in a complex with purified morpholine 8 | Descriptor: | 2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-13 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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4M3P
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![BU of 4m3p by Molmil](/molmil-images/mine/4m3p) | Betaine-Homocysteine S-Methyltransferase from Homo sapiens complexed with Homocysteine | Descriptor: | 2-AMINO-4-MERCAPTO-BUTYRIC ACID, Betaine--homocysteine S-methyltransferase 1, POTASSIUM ION, ... | Authors: | Koutmos, M, Yamada, K, Mladkova, J, Paterova, J, Diamond, C.E, Tryon, K, Jungwirth, P, Garrow, T.A, Jiracek, J. | Deposit date: | 2013-08-06 | Release date: | 2014-06-18 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.895 Å) | Cite: | Specific potassium ion interactions facilitate homocysteine binding to betaine-homocysteine S-methyltransferase. Proteins, 82, 2014
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4MHR
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![BU of 4mhr by Molmil](/molmil-images/mine/4mhr) | Crystal structure of EctD from S. alaskensis in its apoform | Descriptor: | Ectoine hydroxylase | Authors: | Widderich, N, Hoeppner, A, Pittelkow, M, Heider, J, Smits, S.H, Bremer, E. | Deposit date: | 2013-08-30 | Release date: | 2014-09-03 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of the ectoine hydroxylase, a snapshot of the active site. J.Biol.Chem., 289, 2014
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5ME7
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![BU of 5me7 by Molmil](/molmil-images/mine/5me7) | Crystal Structure of eiF4E from C. melo | Descriptor: | Eukaryotic transcription initiation factor 4E, GLYCEROL | Authors: | Querol-Audi, J, Silva, C, Miras, M, Aranda-Regules, M, Verdaguer, N. | Deposit date: | 2016-11-14 | Release date: | 2017-08-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of eIF4E in Complex with an eIF4G Peptide Supports a Universal Bipartite Binding Mode for Protein Translation. Plant Physiol., 174, 2017
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6PGJ
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![BU of 6pgj by Molmil](/molmil-images/mine/6pgj) | Crystal Structure of EcDsbA in a complex with unpurified reaction product A5 (Morpholine carboxylic acid 7) | Descriptor: | (3R)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, (3S)-4-{[4-(4-cyano-3-methylphenoxy)phenyl]acetyl}morpholine-3-carboxylic acid, COPPER (II) ION, ... | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-24 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PG1
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![BU of 6pg1 by Molmil](/molmil-images/mine/6pg1) | Crystal Structure of EcDsbA in a complex with unpurified reaction product F1 (methylpiperazinone 6) | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-4-{4-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]phenoxy}benzonitrile, COPPER (II) ION, ... | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-23 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6PDH
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![BU of 6pdh by Molmil](/molmil-images/mine/6pdh) | Crystal Structure of EcDsbA in a complex with purified pyrazole 9 | Descriptor: | 2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide, TRIETHYLENE GLYCOL, Thiol:disulfide interchange protein DsbA | Authors: | Ilyichova, O.V, Bentley, M, Doak, B, Scanlon, M.J. | Deposit date: | 2019-06-19 | Release date: | 2020-05-06 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Rapid Elaboration of Fragments into Leads by X-ray Crystallographic Screening of Parallel Chemical Libraries (REFiL X ). J.Med.Chem., 63, 2020
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6YWK
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![BU of 6ywk by Molmil](/molmil-images/mine/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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6YYM
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![BU of 6yym by Molmil](/molmil-images/mine/6yym) | |
7GAT
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![BU of 7gat by Molmil](/molmil-images/mine/7gat) | SOLUTION NMR STRUCTURE OF THE L22V MUTANT DNA BINDING DOMAIN OF AREA COMPLEXED TO A 13 BP DNA CONTAINING A TGATA SITE, 34 STRUCTURES | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*GP*AP*TP*AP*GP*AP*GP*AP*C)-3'), DNA (5'-D(*GP*TP*CP*TP*CP*TP*AP*TP*CP*AP*CP*TP*G)-3'), NITROGEN REGULATORY PROTEIN AREA, ... | Authors: | Clore, G.M, Starich, M, Wikstrom, M, Gronenborn, A.M. | Deposit date: | 1997-11-07 | Release date: | 1998-01-28 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | The solution structure of the Leu22-->Val mutant AREA DNA binding domain complexed with a TGATAG core element defines a role for hydrophobic packing in the determination of specificity. J.Mol.Biol., 277, 1998
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6Z96
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![BU of 6z96 by Molmil](/molmil-images/mine/6z96) | [4Fe-4S]-dependent thiouracil desulfidase TudS (DUF523Vcz) soaked with 4-thiouracil (12.65 keV, 7.125 keV (Fe-SAD) and 6.5 keV (S-SAD) data) | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, HYDROSULFURIC ACID, ... | Authors: | Pecqueur, L, Zhou, J, Fontecave, M, Golinelli-Pimpaneau, B. | Deposit date: | 2020-06-03 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.327 Å) | Cite: | Structural Evidence for a [4Fe-5S] Intermediate in the Non-Redox Desulfuration of Thiouracil. Angew.Chem.Int.Ed.Engl., 60, 2021
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6YWL
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![BU of 6ywl by Molmil](/molmil-images/mine/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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9FGS
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![BU of 9fgs by Molmil](/molmil-images/mine/9fgs) | SARS-CoV-2 (wuhan variant) Spike protein in complex with the single chain fragment scFv41N (focused refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Single Chain fragment scFv41N, Spike glycoprotein,Fibritin | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | Deposit date: | 2024-05-25 | Release date: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structure of scFv41N in complex with SARS-CoV-2 Spike protein To Be Published
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9FGT
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![BU of 9fgt by Molmil](/molmil-images/mine/9fgt) | SARS-CoV-2 (B.1.1.529/Omicron variant) Spike protein in complex with the single chain fragment scFv76 (focused refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Single chain fragment scFv76, Spike glycoprotein,Fibritin | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | Deposit date: | 2024-05-25 | Release date: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structure of scFv76 in complex with SARS-CoV-2 Omicron Spike protein To Be Published
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9FGU
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![BU of 9fgu by Molmil](/molmil-images/mine/9fgu) | SARS-CoV-2 (B.1.1.529/Omicron variant) Spike protein in complex with the single chain fragment scFv76-77 (focused refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin, scFv76-77 single chain fragment | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | Deposit date: | 2024-05-25 | Release date: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structure of scFv76-77 in complex with SARS-CoV-2 Omicron Spike protein To Be Published
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9FGR
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![BU of 9fgr by Molmil](/molmil-images/mine/9fgr) | SARS-CoV-2 (wuhan variant) Spike protein in complex with the single chain fragment scFv76-77 (focused refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, scFv76-77 single chain fragment | Authors: | Berlinguer, M, Chaves-Sanjuan, A, Milazzo, F.M, Minenkova, O, De Santis, R, Bolognesi, M. | Deposit date: | 2024-05-25 | Release date: | 2024-06-05 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Structure of scFv76-77 in complex with SARS-CoV-2 Spike protein To Be Published
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