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
 | | 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
 | | 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
 | | 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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8R10
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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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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
 | | 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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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
 | | 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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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
 | | 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
 | | 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
 | | 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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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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