7Y3N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7y3n by Molmil](/molmil-images/mine/7y3n) | Crystal structure of SARS-CoV receptor binding domain in complex with human antibody BIOLS56 | Descriptor: | 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, Heavy chain of BIOLS56, ... | Authors: | Rao, X, Chai, Y, Wu, Y, Gao, F. | Deposit date: | 2022-06-11 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.97 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
|
|
6ERE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ere by Molmil](/molmil-images/mine/6ere) | Crystal structure of a computationally designed colicin endonuclease and immunity pair colEdes3/Imdes3 | Descriptor: | Immunity, PHOSPHATE ION, colicin | Authors: | Netzer, R, Listov, D, Dym, O, Albeck, S, Knop, O, Fleishman, S.J. | Deposit date: | 2017-10-18 | Release date: | 2019-01-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Ultrahigh specificity in a network of computationally designed protein-interaction pairs. Nat Commun, 9, 2018
|
|
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
|
|
8QNV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qnv by Molmil](/molmil-images/mine/8qnv) | |
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
|
|
8QNT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qnt by Molmil](/molmil-images/mine/8qnt) | |
3A7D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3a7d by Molmil](/molmil-images/mine/3a7d) | Crystal Structures of rat Catechol-O-Methyltransferase complexed with new bi-substrate type inhibitor | Descriptor: | 5'-deoxy-5'-[4-({[(2,3-dihydroxy-5-nitrophenyl)carbonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]adenosine, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Tsuji, E. | Deposit date: | 2009-09-26 | Release date: | 2010-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 2: Ligand Fishing using Mass Spectrometry by Detection of Ligand-Protein Non-Covalent Complex after Matrix Click Chemistry To be Published
|
|
3A7E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3a7e by Molmil](/molmil-images/mine/3a7e) | Crystal structure of human COMT complexed with SAM and 3,5-dinitrocatechol | Descriptor: | 3,5-DINITROCATECHOL, Catechol O-methyltransferase, MAGNESIUM ION, ... | Authors: | Tsuji, E. | Deposit date: | 2009-09-26 | Release date: | 2010-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Hit to Lead: Comprehensive Strategy of de novo Scaffold Generation by FBDD. Part 1: In silico Fragments Linking and Verification of Spatial Proximity using Inter Ligand NOE Approachs To be Published
|
|
1I4U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1i4u by Molmil](/molmil-images/mine/1i4u) | THE C1 SUBUNIT OF ALPHA-CRUSTACYANIN | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CRUSTACYANIN, SULFATE ION | Authors: | Gordon, E.J, Leonard, G.A, McSweeney, S, Zagalsky, P.F. | Deposit date: | 2001-02-23 | Release date: | 2001-09-19 | Last modified: | 2017-10-04 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | The C1 subunit of alpha-crustacyanin: the de novo phasing of the crystal structure of a 40 kDa homodimeric protein using the anomalous scattering from S atoms combined with direct methods. Acta Crystallogr.,Sect.D, 57, 2001
|
|
7JPH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jph by Molmil](/molmil-images/mine/7jph) | Crystal structure of EBOV glycoprotein with modified HR1c and HR2 stalk at 3.2 A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein, ... | Authors: | Chaudhary, A, Stanfield, R.L, Wilson, I.A, Zhu, J. | Deposit date: | 2020-08-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.195 Å) | Cite: | Single-component multilayered self-assembling nanoparticles presenting rationally designed glycoprotein trimers as Ebola virus vaccines. Nat Commun, 12, 2021
|
|
7JPI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jpi by Molmil](/molmil-images/mine/7jpi) | Crystal structure of EBOV glycoprotein with modified HR2 stalk at 2.3A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein, ... | Authors: | Chaudhary, A, Stanfield, R.L, Wilson, I.A, Zhu, J. | Deposit date: | 2020-08-08 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Single-component multilayered self-assembling nanoparticles presenting rationally designed glycoprotein trimers as Ebola virus vaccines. Nat Commun, 12, 2021
|
|
4S0J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4s0j by Molmil](/molmil-images/mine/4s0j) | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79S, and 123V mutant | Descriptor: | Threonine--tRNA ligase | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | Deposit date: | 2014-12-31 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle. Science, 347, 2015
|
|
4S03
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4s03 by Molmil](/molmil-images/mine/4s03) | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, Y79I, and F123A mutant | Descriptor: | Threonine--tRNA ligase | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | Deposit date: | 2014-12-30 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle. Science, 347, 2015
|
|
4S0L
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4s0l by Molmil](/molmil-images/mine/4s0l) | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, Y79V, and F123V mutant | Descriptor: | Threonine--tRNA ligase | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | Deposit date: | 2014-12-31 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle. Science, 347, 2015
|
|
4S0K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4s0k by Molmil](/molmil-images/mine/4s0k) | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79V, and 123A mutant | Descriptor: | DI(HYDROXYETHYL)ETHER, Threonine--tRNA ligase | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | Deposit date: | 2014-12-31 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle. Science, 347, 2015
|
|
4S02
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4s02 by Molmil](/molmil-images/mine/4s02) | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: I11BIF, F42W, Y79A, and F123Y mutant | Descriptor: | DI(HYDROXYETHYL)ETHER, Threonine--tRNA ligase | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | Deposit date: | 2014-12-30 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle. Science, 347, 2015
|
|
4S0I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4s0i by Molmil](/molmil-images/mine/4s0i) | Biphenylalanine modified threonyl-tRNA synthetase from Pyrococcus abyssi: 11BIF, 42F, 79S, and 123A mutant | Descriptor: | Threonine--tRNA ligase | Authors: | Pearson, A.D, Mills, J.H, Song, Y, Nasertorabi, F, Han, G.W, Baker, D, Stevens, R.C, Schultz, P.G. | Deposit date: | 2014-12-31 | Release date: | 2015-03-18 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.36 Å) | Cite: | Transition states. Trapping a transition state in a computationally designed protein bottle. Science, 347, 2015
|
|
7DWS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7dws by Molmil](/molmil-images/mine/7dws) | |
1AO0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1ao0 by Molmil](/molmil-images/mine/1ao0) | |
3RGG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rgg by Molmil](/molmil-images/mine/3rgg) | |
3RG8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rg8 by Molmil](/molmil-images/mine/3rg8) | Crystal structure of Treponema denticola PurE | Descriptor: | 1,2-ETHANEDIOL, Phosphoribosylaminoimidazole carboxylase, PurE protein | Authors: | Mathews, I.I, Starks, C.M, Kappock, T.J. | Deposit date: | 2011-04-07 | Release date: | 2011-05-18 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Treponema denticola PurE Is a Bacterial AIR Carboxylase. Biochemistry, 50, 2011
|
|
3VDX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3vdx by Molmil](/molmil-images/mine/3vdx) | |