8R16
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![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
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8R15
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![BU of 8r15 by Molmil](/molmil-images/mine/8r15) | Crystal structure of Fusarium oxysporum NADase I | Descriptor: | GLYCEROL, TNT domain-containing protein, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Kallio, J.P, Ferrario, E, Stromland, O, Ziegler, M. | Deposit date: | 2023-11-01 | Release date: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Evolution of fungal tuberculosis necrotizing toxin (TNT) domain-containing enzymes reveals divergent adaptations to enhance NAD cleavage. Protein Sci., 33, 2024
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8R14
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![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
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8R12
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![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
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8R11
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![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
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8R10
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![BU of 8r10 by Molmil](/molmil-images/mine/8r10) | |
8R0V
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![BU of 8r0v by Molmil](/molmil-images/mine/8r0v) | SARS-CoV-2 Mpro (Omicron, P132H) in complex with alpha-ketoamide 13b-K at pH 6.5 | Descriptor: | 3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Ibrahim, M, Sun, X, Hilgenfeld, R. | Deposit date: | 2023-11-01 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | SARS-CoV-2 Omicron (P132H) complex with alpha-ketoamide 13b-K at pH 6.5 To Be Published
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8R0J
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![BU of 8r0j by Molmil](/molmil-images/mine/8r0j) | Crystal structure of the retromer complex VPS29/VPS35 with the ligand bis-1,3-phenyl guanylhydrazone, 2a | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bis-1,3-phenyl guanylhydrazon, Vacuolar protein sorting-associated protein 29, ... | Authors: | Milani, M, Fagnani, E. | Deposit date: | 2023-10-31 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Stabilization of the retromer complex: Analysis of novel binding sites of bis-1,3-phenyl guanylhydrazone 2a to the VPS29/VPS35 interface. Comput Struct Biotechnol J, 23, 2024
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8R0B
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![BU of 8r0b by Molmil](/molmil-images/mine/8r0b) | Cryo-EM structure of the cross-exon pre-B+ATP complex | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, 5'ss oligo, NHP2-like protein 1, ... | Authors: | Zhang, Z, Kumar, V, Dybkov, O, Will, C.L, Zhong, J, Ludwig, S, Urlaub, H, Kastner, B, Stark, H, Luehrmann, R. | Deposit date: | 2023-10-31 | Release date: | 2024-05-22 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Structural insights into the cross-exon to cross-intron spliceosome switch. Nature, 630, 2024
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8R0A
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![BU of 8r0a by Molmil](/molmil-images/mine/8r0a) | Cryo-EM structure of the cross-exon pre-B+5'ss complex | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, 5'ss oligo, NHP2-like protein 1, ... | Authors: | Zhang, Z, Kumar, V, Dybkov, O, Will, C.L, Zhong, J, Ludwig, S, Urlaub, H, Kastner, B, Stark, H, Luehrmann, R. | Deposit date: | 2023-10-31 | Release date: | 2024-05-22 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (5.8 Å) | Cite: | Structural insights into the cross-exon to cross-intron spliceosome switch. Nature, 630, 2024
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8R09
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![BU of 8r09 by Molmil](/molmil-images/mine/8r09) | Cryo-EM structure of the cross-exon pre-B+5'ss+ATPgammaS complex | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, 5'ss oligo, NHP2-like protein 1, ... | Authors: | Zhang, Z, Kumar, V, Dybkov, O, Will, C.L, Zhong, J, Ludwig, S, Urlaub, H, Kastner, B, Stark, H, Luehrmann, R. | Deposit date: | 2023-10-31 | Release date: | 2024-05-22 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Structural insights into the cross-exon to cross-intron spliceosome switch. Nature, 630, 2024
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8R08
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![BU of 8r08 by Molmil](/molmil-images/mine/8r08) | Cryo-EM structure of the cross-exon pre-B+AMPPNP complex | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, NHP2-like protein 1, N-terminally processed, ... | Authors: | Zhang, Z, Kumar, V, Dybkov, O, Will, C.L, Zhong, J, Ludwig, S, Urlaub, H, Kastner, B, Stark, H, Luehrmann, R. | Deposit date: | 2023-10-31 | Release date: | 2024-05-22 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (6.1 Å) | Cite: | Structural insights into the cross-exon to cross-intron spliceosome switch. Nature, 630, 2024
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8R06
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![BU of 8r06 by Molmil](/molmil-images/mine/8r06) | CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLANOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE | Descriptor: | (1~{R},2~{S},3~{S},4~{S},5~{R},6~{R})-5-azanyl-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, CALCIUM ION, CHLORIDE ION, ... | Authors: | Offen, W.A, Davies, G.J, Breen, I.Z. | Deposit date: | 2023-10-30 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | CRYSTAL STRUCTURE OF THERMOANAEROBACTERIUM XYLOLYTICUM GH116 BETA-GLUCOSIDASE WITH A COVALENTLY BOUND CYCLOPHELLITOL AZIRIDINE JACS, 40, 2017
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8R05
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![BU of 8r05 by Molmil](/molmil-images/mine/8r05) | Photorhabdus lamondii ClpP in complex with the natural product beta-lactone inhibitor Cystargolide A at 2.5 A resolution | Descriptor: | ATP-dependent Clp protease proteolytic subunit, Cystargolide A (bound) | Authors: | Illigmann, A, Vielberg, M.-T, Lakemeyer, M, Wolf, F, Staudt, N, Dema, T, Stange, P, Liebhart, E, Kuttenlochner, W, Kulik, A, Malik, I, Grond, S, Sieber, S.A, Groll, M, Kaysser, L, Broetz-Oesterhelt, H. | Deposit date: | 2023-10-30 | Release date: | 2023-12-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure of Staphylococcus aureus ClpP Bound to the Covalent Active-Site Inhibitor Cystargolide A. Angew.Chem.Int.Ed.Engl., 63, 2024
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8QZZ
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![BU of 8qzz by Molmil](/molmil-images/mine/8qzz) | Crystal structure of human eIF2 alpha-gamma complexed with PPP1R15A_420-452 | Descriptor: | Eukaryotic translation initiation factor 2 subunit 1, Eukaryotic translation initiation factor 2 subunit 3, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ... | Authors: | Yan, Y, Ron, D. | Deposit date: | 2023-10-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (3.35 Å) | Cite: | Substrate recruitment via eIF2 gamma enhances catalytic efficiency of a holophosphatase that terminates the integrated stress response. Proc.Natl.Acad.Sci.USA, 121, 2024
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8QZW
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![BU of 8qzw by Molmil](/molmil-images/mine/8qzw) | |
8QZS
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![BU of 8qzs by Molmil](/molmil-images/mine/8qzs) | Cryo-EM structure of the cross-exon B-like complex | Descriptor: | 116 kDa U5 small nuclear ribonucleoprotein component, Microfibrillar-associated protein 1, NHP2-like protein 1, ... | Authors: | Zhang, Z, Kumar, V, Dybkov, O, Will, C.L, Zhong, J, Ludwig, S, Urlaub, H, Kastner, B, Stark, H, Luehrmann, R. | Deposit date: | 2023-10-29 | Release date: | 2024-05-22 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Structural insights into the cross-exon to cross-intron spliceosome switch. Nature, 630, 2024
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8QZR
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![BU of 8qzr by Molmil](/molmil-images/mine/8qzr) | SARS-CoV-2 delta RBD complexed with BA.4/5-9 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BA.4/5-9 heavy chain, BA.4/5-9 light chain, ... | Authors: | Zhou, D, Ren, J, Stuart, D.I. | Deposit date: | 2023-10-29 | Release date: | 2024-04-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.77 Å) | Cite: | Emerging variants develop total escape from potent monoclonal antibodies induced by BA.4/5 infection. Nat Commun, 15, 2024
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8QZJ
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![BU of 8qzj by Molmil](/molmil-images/mine/8qzj) | |
8QZI
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![BU of 8qzi by Molmil](/molmil-images/mine/8qzi) | Crystal structure of PptT-ACP from Mycobacterium tuberculosis | Descriptor: | 4'-phosphopantetheinyl transferase PptT, COENZYME A, ISOPROPYL ALCOHOL, ... | Authors: | Gavalda, S, Mourey, L, Pedelacq, J.D. | Deposit date: | 2023-10-27 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Catalytic Cycle of Type II 4'-Phosphopantetheinyl Transferases Acs Catalysis, 14, 2024
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8QZH
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![BU of 8qzh by Molmil](/molmil-images/mine/8qzh) | Crystal structure of apo-PptT from Mycobacterium tuberculosis | Descriptor: | 4'-phosphopantetheinyl transferase PptT, ACETATE ION, MAGNESIUM ION | Authors: | Gavalda, S, Carivenc, C, Mourey, L, Pedelacq, J.D. | Deposit date: | 2023-10-27 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Catalytic Cycle of Type II 4'-Phosphopantetheinyl Transferases Acs Catalysis, 14, 2024
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8QZF
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![BU of 8qzf by Molmil](/molmil-images/mine/8qzf) | Heme-domain BM3 mutant T268E | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bifunctional cytochrome P450/NADPH--P450 reductase, DI(HYDROXYETHYL)ETHER, ... | Authors: | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | Deposit date: | 2023-10-27 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3) Mol Catal, 557, 2024
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8QZE
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![BU of 8qze by Molmil](/molmil-images/mine/8qze) | Heme-domain BM3 variant 21B3_F87V-A328F | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, GLYCEROL, IMIDAZOLE, ... | Authors: | Opperman, D.J, Ebrecht, A.C, Aschenbrenner, J.C. | Deposit date: | 2023-10-27 | Release date: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Revisiting strategies and their combinatorial effect for introducing peroxygenase activity in CYP102A1 (P450BM3) Mol Catal, 557, 2024
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8QYW
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![BU of 8qyw by Molmil](/molmil-images/mine/8qyw) | |
8QYU
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![BU of 8qyu by Molmil](/molmil-images/mine/8qyu) | Beta-cardiac myosin S1 fragment in the pre-powerstroke state complexed to Omecamtiv mecarbil | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DIMETHYL SULFOXIDE, FORMIC ACID, ... | Authors: | Robert-Paganin, J, Kikuti, C, Auguin, D, Rety, S, David, A, Houdusse, A. | Deposit date: | 2023-10-26 | Release date: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Omecamtiv mecarbil and Mavacamten target the same myosin pocket despite antagonistic effects in heart contraction. Biorxiv, 2023
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