8HRD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8hrd by Molmil](/molmil-images/mine/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
|
|
5LKA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lka by Molmil](/molmil-images/mine/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
|
|
5LY1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5ly1 by Molmil](/molmil-images/mine/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
|
|
6VDP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vdp by Molmil](/molmil-images/mine/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
|
|
6VDZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vdz by Molmil](/molmil-images/mine/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
|
|
6VE0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ve0 by Molmil](/molmil-images/mine/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
|
|
6VDQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vdq by Molmil](/molmil-images/mine/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
|
|
8P6I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8p6i by Molmil](/molmil-images/mine/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
|
|
7BAY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7bay by Molmil](/molmil-images/mine/7bay) | |
4XTD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xtd by Molmil](/molmil-images/mine/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
|
|
4XTI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xti by Molmil](/molmil-images/mine/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
|
|
4XWU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4xwu by Molmil](/molmil-images/mine/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
|
|
4QBQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qbq by Molmil](/molmil-images/mine/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
|
|
8R12
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r12 by Molmil](/molmil-images/mine/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
|
|
8R11
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r11 by Molmil](/molmil-images/mine/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
|
|
8R14
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r14 by Molmil](/molmil-images/mine/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
|
|
8R16
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8r16 by Molmil](/molmil-images/mine/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
|
|
8QNV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qnv by Molmil](/molmil-images/mine/8qnv) | |
8QNT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qnt by Molmil](/molmil-images/mine/8qnt) | |
4QBS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qbs by Molmil](/molmil-images/mine/4qbs) | |
4QBR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qbr by Molmil](/molmil-images/mine/4qbr) | |
3LXE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3lxe by Molmil](/molmil-images/mine/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
|
|
8ATV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8atv by Molmil](/molmil-images/mine/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
|
|
8ATW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8atw by Molmil](/molmil-images/mine/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
|
|
8ATT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8att by Molmil](/molmil-images/mine/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
|
|