8HRD
 
 | | Crystal structure of the receptor binding domain of SARS-CoV-2 Delta variant in complex with IMCAS74 Fab and W14 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, IMCAS74 Fab heavy chain, IMCAS74 Fab light chain, ... | | Authors: | Zhao, R.C, Wu, L.L, Han, P. | | Deposit date: | 2022-12-15 | | Release date: | 2023-12-20 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.86 Å) | | Cite: | Defining a de novo non-RBM antibody as RBD-8 and its synergistic rescue of immune-evaded antibodies to neutralize Omicron SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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5LKA
 | | Crystal structure of haloalkane dehalogenase LinB 140A+143L+177W+211L mutant (LinB86) from Sphingobium japonicum UT26 at 1.3 A resolution | | Descriptor: | Haloalkane dehalogenase, THIOCYANATE ION | | Authors: | Degtjarik, O, Rezacova, P, Iermak, I, Chaloupkova, R, Damborsky, J, Kuta Smatanova, I. | | Deposit date: | 2016-07-21 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.298 Å) | | Cite: | Engineering a de novo transport tunnel.
Acs Catalysis, 2016
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5LY1
 | | JMJD2A/ KDM4A COMPLEXED WITH NI(II) AND Macrocyclic PEPTIDE Inhibitor CP2 (13-mer) | | Descriptor: | CHLORIDE ION, CP2, GLYCEROL, ... | | Authors: | King, O.N.F, Chowdhury, R, Kawamura, A, Schofield, C.J. | | Deposit date: | 2016-09-23 | | Release date: | 2017-04-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Highly selective inhibition of histone demethylases by de novo macrocyclic peptides.
Nat Commun, 8, 2017
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6VDP
 | | Crystal structure of SfmD truncated variant | | Descriptor: | 3-methyl-L-tyrosine peroxygenase, HEME C | | Authors: | Shin, I, Liu, A. | | Deposit date: | 2019-12-27 | | Release date: | 2021-03-10 | | Last modified: | 2021-07-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis -His ligand set revealed by a de novo crystal structural and spectroscopic study.
Chem Sci, 12, 2021
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6VDZ
 | | Crystal structure of reduced SfmD by soaking with sodium hydrosulfite | | Descriptor: | 3-methyl-L-tyrosine peroxygenase, HEME C | | Authors: | Shin, I, Liu, A. | | Deposit date: | 2019-12-27 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis -His ligand set revealed by a de novo crystal structural and spectroscopic study.
Chem Sci, 12, 2021
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6VE0
 | | Crystal structure of reduced SfmD by soaking with sodium hydrosulfite | | Descriptor: | 3-methyl-L-tyrosine peroxygenase, HEME C | | Authors: | Shin, I, Liu, A. | | Deposit date: | 2019-12-27 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis -His ligand set revealed by a de novo crystal structural and spectroscopic study.
Chem Sci, 12, 2021
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6VDQ
 | | Crystal structure of SfmD | | Descriptor: | 3-methyl-L-tyrosine peroxygenase, HEME C | | Authors: | Shin, I, Liu, A. | | Deposit date: | 2019-12-27 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | A novel catalytic heme cofactor in SfmD with a single thioether bond and a bis -His ligand set revealed by a de novo crystal structural and spectroscopic study.
Chem Sci, 12, 2021
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8P6I
 | | Crystal structure of the 139H2 Fab fragment bound to Muc1 peptide epitope | | Descriptor: | 139H2 HC, 139H2 LC, Mucin-1 | | Authors: | Beugelink, J.W, Peng, W, Siborova, M, Pronker, M.F, Snijder, J, Janssen, B.J.C. | | Deposit date: | 2023-05-26 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Reverse-engineering the anti-MUC1 antibody 139H2 by mass spectrometry-based de novo sequencing.
Life Sci Alliance, 7, 2024
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7BAY
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4XTD
 | | Structure of the covalent intermediate E-XMP* of the IMP dehydrogenase of Ashbya gossypii | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Buey, R.M, Ledesma-Amaro, R, Balsera, M, de Pereda, J.M, Revuelta, J.L. | | Deposit date: | 2015-01-23 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Increased riboflavin production by manipulation of inosine 5'-monophosphate dehydrogenase in Ashbya gossypii.
Appl.Microbiol.Biotechnol., 99, 2015
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4XTI
 | | Structure of IMP dehydrogenase of Ashbya gossypii with IMP bound to the active site | | Descriptor: | INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase, POTASSIUM ION | | Authors: | Buey, R.M, Ledesma-Amaro, R, Balsera, M, de Pereda, J.M, Revuelta, J.L. | | Deposit date: | 2015-01-23 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Increased riboflavin production by manipulation of inosine 5'-monophosphate dehydrogenase in Ashbya gossypii.
Appl.Microbiol.Biotechnol., 99, 2015
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4XWU
 | | Structure of the IMP dehydrogenase from Ashbya gossypii | | Descriptor: | Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | | Authors: | Buey, R.M, Ledesma-Amaro, R, Balsera, M, de Pereda, J.M, Revuelta, J.L. | | Deposit date: | 2015-01-29 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Increased riboflavin production by manipulation of inosine 5'-monophosphate dehydrogenase in Ashbya gossypii.
Appl.Microbiol.Biotechnol., 99, 2015
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4QBQ
 | | Crystal structure of DNMT3a ADD domain bound to H3 peptide | | Descriptor: | DNA (cytosine-5)-methyltransferase 3A, Histone H3, ZINC ION | | Authors: | Li, H, Patel, D.J. | | Deposit date: | 2014-05-08 | | Release date: | 2015-05-13 | | Method: | X-RAY DIFFRACTION (2.406 Å) | | Cite: | Engineering of a histone-recognition domain in a de novo DNA methyltransferase alters the epigenetic landscape of ESCs
To be Published
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8R12
 | | Structure of compound 8 bound to SARS-CoV-2 main protease | | Descriptor: | 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile, 3C-like proteinase, CHLORIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.587 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R11
 | | Structure of compound 7 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(3-chlorophenyl)pyrrolidin-1-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R14
 | | Structure of compound 11 bound to SARS-CoV-2 main protease | | Descriptor: | (5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone, 3C-like proteinase, BROMIDE ION, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.336 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8R16
 | | Structure of compound 12 bound to SARS-CoV-2 main protease | | Descriptor: | 1,2-ETHANEDIOL, 1-[6,7-bis(chloranyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-methylpyridin-3-yl)ethanone, 3C-like proteinase, ... | | Authors: | Mac Sweeney, A, Hazemann, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-02-07 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Identification of SARS-CoV-2 Mpro inhibitors through deep reinforcement learning for de novo drug design and computational chemistry approaches.
Rsc Med Chem, 15, 2024
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8QNV
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8QNT
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4QBS
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4QBR
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3LXE
 | | Human Carbonic Anhydrase I in complex with topiramate | | Descriptor: | Carbonic anhydrase 1, ZINC ION, [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate | | Authors: | Alterio, V, De Simone, G, Monti, S.M, Truppo, E. | | Deposit date: | 2010-02-25 | | Release date: | 2010-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The first example of a significant active site conformational rearrangement in a carbonic anhydrase-inhibitor adduct: the carbonic anhydrase I-topiramate complex.
Org.Biomol.Chem., 2010
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8ATV
 | | Cryo-EM structure of yeast mitochondrial RNA polymerase transcription initiation complex with 5-mer RNA, pppGpGpApApA (IC5) | | Descriptor: | DNA (36-MER), DNA-directed RNA polymerase, mitochondrial, ... | | Authors: | Goovaerts, Q, Shen, J, Patel, S.S, Das, K. | | Deposit date: | 2022-08-24 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | Structures illustrate step-by-step mitochondrial transcription initiation.
Nature, 622, 2023
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8ATW
 | | Cryo-EM structure of yeast mitochondrial RNA polymerase transcription initiation complex with 6-mer RNA, pppGpGpApApApU (IC6) | | Descriptor: | DNA-directed RNA polymerase, mitochondrial, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Goovaerts, Q, Shen, J, Patel, S.S, Das, K. | | Deposit date: | 2022-08-24 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.62 Å) | | Cite: | Structures illustrate step-by-step mitochondrial transcription initiation.
Nature, 622, 2023
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8ATT
 | | Cryo-EM structure of yeast mitochondrial RNA polymerase transcription initiation complex with 4-mer RNA, pppGpGpUpA (IC4) | | Descriptor: | DNA-directed RNA polymerase, mitochondrial, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Goovaerts, Q, Shen, J, Patel, S.S, Das, K. | | Deposit date: | 2022-08-24 | | Release date: | 2023-08-30 | | Last modified: | 2023-11-01 | | Method: | ELECTRON MICROSCOPY (3.44 Å) | | Cite: | Structures illustrate step-by-step mitochondrial transcription initiation.
Nature, 622, 2023
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