8D0E
| Human SARM1 TIR domain bound to NB-7 | Descriptor: | 3-(4-chlorophenyl)-N-[4-methyl-3-(pyridin-4-yl)-1H-pyrazol-5-yl]propanamide, NAD(+) hydrolase SARM1 | Authors: | Bratkowski, M.A, Mathur, P. | Deposit date: | 2022-05-26 | Release date: | 2022-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease. Neuron, 110, 2022
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8D0D
| Human SARM1 TIR domain bound to an NB-7-ADPR adduct | Descriptor: | NAD(+) hydrolase SARM1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R})-5-[4-[3-[3-(4-chlorophenyl)propanoylamino]-4-methyl-1~{H}-pyrazol-5-yl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Bratkowski, M.A, Mathur, P. | Deposit date: | 2022-05-26 | Release date: | 2022-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease. Neuron, 110, 2022
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8D0C
| Human SARM1 TIR domain bound to NB-3-ADPR | Descriptor: | NAD(+) hydrolase SARM1, [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-[4-[(1~{S})-1-[methyl-[2,2,2-tris(fluoranyl)ethylcarbamoyl]amino]ethyl]pyridin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | Authors: | Bratkowski, M.A, Mathur, P. | Deposit date: | 2022-05-26 | Release date: | 2022-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Uncompetitive, adduct-forming SARM1 inhibitors are neuroprotective in preclinical models of nerve injury and disease. Neuron, 110, 2022
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8CZX
| Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZW
| Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d | Descriptor: | 3C-like proteinase, TETRAETHYLENE GLYCOL, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, ... | Authors: | Machen, A.J, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZV
| Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 17d | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, [(1~{S},2~{R})-2-[4,4-bis(fluoranyl)cyclohexyl]cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZU
| Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d | Descriptor: | 3C-like proteinase, [(1~{S},2~{S})-2-(cyclohexylmethyl)cyclopropyl]methyl ~{N}-[(2~{S})-1-[[(2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZT
| Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 15d | Descriptor: | 3C-like proteinase, [(1~{S},2~{R})-2-cyclohexylcyclopropyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Nguyen, H.N, Chamandi, S.D, Picard, H.R, Madden, T.K, Thruman, H.A, Kim, Y, Groutas, W.C, Chang, K.O. | Deposit date: | 2022-05-25 | Release date: | 2022-06-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Broad-Spectrum Cyclopropane-Based Inhibitors of Coronavirus 3C-like Proteases: Biochemical, Structural, and Virological Studies. Acs Pharmacol Transl Sci, 6, 2023
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8CZQ
| The crystal structure of MtbTOP1 in complex with both G- and T-segments | Descriptor: | ACETATE ION, DNA (5'-D(*CP*TP*TP*CP*CP*GP*CP*TP*TP*GP*AP*C)-3'), DNA topoisomerase 1, ... | Authors: | Tan, K, Tse-Dinh, Y.-C. | Deposit date: | 2022-05-25 | Release date: | 2022-12-14 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | The interaction between transport-segment DNA and topoisomerase IA-crystal structure of MtbTOP1 in complex with both G- and T-segments. Nucleic Acids Res., 51, 2023
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8CZL
| Human LanCL1 bound to methyl glutathione (MeGSH) | Descriptor: | Glutathione S-transferase LANCL1, L-GAMMA-GLUTAMYL-S-METHYLCYSTEINYLGLYCINE, ZINC ION | Authors: | Ongpipattanakul, C, Nair, S.K. | Deposit date: | 2022-05-24 | Release date: | 2023-01-25 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | The mechanism of thia-Michael addition catalyzed by LanC enzymes. Proc.Natl.Acad.Sci.USA, 120, 2023
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8CZK
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8CZJ
| A bacteria Zrt/Irt-like protein in the apo state | Descriptor: | Putative membrane protein, SULFATE ION, [(Z)-octadec-9-enyl] (2R)-2,3-bis(oxidanyl)propanoate | Authors: | Zhang, Y, Hu, J. | Deposit date: | 2022-05-24 | Release date: | 2023-02-22 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.751 Å) | Cite: | Structural insights into the elevator-type transport mechanism of a bacterial ZIP metal transporter. Nat Commun, 14, 2023
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8CZC
| AT from first module of the pikromycin synthase | Descriptor: | Narbonolide/10-deoxymethynolide synthase PikA1, modules 1 and 2 | Authors: | Keatinge-Clay, A.T, Dickinson, M.S, Miyazawa, T, McCool, R.S. | Deposit date: | 2022-05-24 | Release date: | 2022-06-08 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (2.86 Å) | Cite: | Priming enzymes from the pikromycin synthase reveal how assembly-line ketosynthases catalyze carbon-carbon chemistry. Structure, 30, 2022
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8CZA
| Crystal structure of the first bromodomain (BD1) of human BRDT bound to GXH-IV-075 | Descriptor: | 4-[(4-{4-chloro-3-[(2-methylpropane-2-sulfonyl)amino]anilino}-5-methylpyrimidin-2-yl)amino]-2-fluoro-N-[1-(14-{3-[(2-{3-fluoro-4-[(piperidin-4-yl)carbamoyl]anilino}-5-methylpyrimidin-4-yl)amino]-5-[(2-methylpropane-2-sulfonyl)amino]phenyl}-14-oxo-4,7,10-trioxa-13-azatetradecanan-1-oyl)piperidin-4-yl]benzamide, Bromodomain testis-specific protein, SODIUM ION | Authors: | Chan, A, Schonbrunn, E. | Deposit date: | 2022-05-24 | Release date: | 2022-08-03 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.96 Å) | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity. J.Med.Chem., 65, 2022
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8CZ5
| N11 P domain 2D9 Fab P complex | Descriptor: | ACETATE ION, CADMIUM ION, Fab 2D9 Heavy Chain, ... | Authors: | Leuthold, M, Kilic, T, Hansman, G. | Deposit date: | 2022-05-24 | Release date: | 2022-10-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | Structural Basis for Rabbit Hemorrhagic Disease Virus Antibody Specificity. J.Virol., 96, 2022
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8CYL
| Ast89 P domain | Descriptor: | Capsid protein VP60 | Authors: | Leuthold, M, Kilic, T, Hansman, G. | Deposit date: | 2022-05-23 | Release date: | 2022-10-19 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.888 Å) | Cite: | Structural Basis for Rabbit Hemorrhagic Disease Virus Antibody Specificity. J.Virol., 96, 2022
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8CYJ
| RBD of SARS-CoV-2 Spike protein in complex with pan-sarbecovirus nanobodies 2-10, 2-67, 2-62 and 1-25 | Descriptor: | Spike glycoprotein, pan-sarbecovirus nanobody 1-25, pan-sarbecovirus nanobody 2-10, ... | Authors: | Huang, W, Taylor, D. | Deposit date: | 2022-05-23 | Release date: | 2022-07-06 | Last modified: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (3.6 Å) | Cite: | Superimmunity by pan-sarbecovirus nanobodies. Cell Rep, 39, 2022
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8CYD
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8CYC
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8CYB
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8CYA
| SARS-CoV-2 Spike protein in complex with a pan-sarbecovirus nanobody 2-67 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-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, ... | Authors: | Huang, W, Taylor, D. | Deposit date: | 2022-05-23 | Release date: | 2022-07-06 | Last modified: | 2022-07-13 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Superimmunity by pan-sarbecovirus nanobodies. Cell Rep, 39, 2022
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8CY9
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8CY7
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8CY6
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8CXQ
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