8ART
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8ARO
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![BU of 8aro by Molmil](/molmil-images/mine/8aro) | Small molecular stabilizer for ERalpha and 14-3-3 (1080291) | Descriptor: | 14-3-3 protein sigma, 2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide, Estrogen receptor, ... | Authors: | Visser, E.J, Vandenboorn, E.M.F, Ottmann, C. | Deposit date: | 2022-08-17 | Release date: | 2023-09-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Based Optimization of Covalent, Small-Molecule Stabilizers of the 14-3-3 sigma /ER alpha Protein-Protein Interaction from Nonselective Fragments. J.Am.Chem.Soc., 145, 2023
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8ARN
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![BU of 8arn by Molmil](/molmil-images/mine/8arn) | Crystal structure of the peptide binding protein, OppA, from Bacillus subtilis in complex with an endogenous tetrapeptide | Descriptor: | Endogenous tetrapeptide (SER-ASN-SER-SER), Oligopeptide-binding protein OppA | Authors: | Hughes, A, Dodson, E.J, Wilkinson, A.J. | Deposit date: | 2022-08-17 | Release date: | 2023-02-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Peptide transport in Bacillus subtilis - structure and specificity in the extracellular solute binding proteins OppA and DppE. Microbiology (Reading, Engl.), 168, 2022
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8ARM
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![BU of 8arm by Molmil](/molmil-images/mine/8arm) | Crystal structure of LSSmScarlet2 | Descriptor: | LSSmScarlet2, SULFATE ION | Authors: | Samygina, V.R, Subach, O.M, Vlaskina, A.V, Subach, F.V. | Deposit date: | 2022-08-17 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | LSSmScarlet2 and LSSmScarlet3, Chemically Stable Genetically Encoded Red Fluorescent Proteins with a Large Stokes' Shift. Int J Mol Sci, 23, 2022
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8ARL
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![BU of 8arl by Molmil](/molmil-images/mine/8arl) | Plasmodium vivax PVP01_0000100 TRAg domain | Descriptor: | Tryptophan-rich antigen | Authors: | Kundu, P, Deane, J.E, Rayner, J.C. | Deposit date: | 2022-08-17 | Release date: | 2023-07-26 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | The structure of a Plasmodium vivax Tryptophan Rich Antigen domain suggests a lipid binding function for a pan-Plasmodium multi-gene family. Nat Commun, 14, 2023
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8ARJ
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![BU of 8arj by Molmil](/molmil-images/mine/8arj) | Anaplastic Lymphoma Kinase with a novel carboline inhibitor | Descriptor: | 3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one, ALK tyrosine kinase receptor | Authors: | Mologni, L, Scapozza, L, Gambacorti-Passerini, C, Tardy, S, Goekjian, P, Robinson, C, Brown, D. | Deposit date: | 2022-08-17 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.645 Å) | Cite: | Discovery of Novel alpha-Carboline Inhibitors of the Anaplastic Lymphoma Kinase. Acs Omega, 7, 2022
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8ARF
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8ARE
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![BU of 8are by Molmil](/molmil-images/mine/8are) | Crystal structure of the peptide binding protein, OppA, from Bacillus subtilis in complex with a PhrE-derived pentapeptide | Descriptor: | Oligopeptide-binding protein OppA, Phosphatase RapE inhibitor, SULFATE ION | Authors: | Hughes, A, Dodson, E.J, Wilkinson, A.J. | Deposit date: | 2022-08-16 | Release date: | 2023-02-22 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Peptide transport in Bacillus subtilis - structure and specificity in the extracellular solute binding proteins OppA and DppE. Microbiology (Reading, Engl.), 168, 2022
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8ARA
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![BU of 8ara by Molmil](/molmil-images/mine/8ara) | Heterologous Complex of Aeromonas hydrophila Type III secretion substrate AscX with Yersinia enterocolitica chaperone YscY | Descriptor: | ACETATE ION, AscX, CHLORIDE ION, ... | Authors: | Gilzer, D, Kowal, J.L, Niemann, H.H. | Deposit date: | 2022-08-16 | Release date: | 2023-04-26 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The type III secretion chaperone SctY may shield the hydrophobic export gate-binding C-terminus of its substrate SctX. Acta Crystallogr D Struct Biol, 79, 2023
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8AR3
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![BU of 8ar3 by Molmil](/molmil-images/mine/8ar3) | Solution structure of TLR9 transmembrane and cytoplasmic juxtamembrane regions | Descriptor: | Toll-like receptor 9 | Authors: | Kornilov, F.D, Shabalkina, A.V, Goncharuk, M.V, Goncharuk, S.A, Arseniev, A.S, Mineev, K.S. | Deposit date: | 2022-08-15 | Release date: | 2023-03-22 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The architecture of transmembrane and cytoplasmic juxtamembrane regions of Toll-like receptors. Nat Commun, 14, 2023
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8AR2
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![BU of 8ar2 by Molmil](/molmil-images/mine/8ar2) | Solution structure of TLR5 transmembrane and cytoplasmic juxtamembrane regions | Descriptor: | Toll-like receptor 5 | Authors: | Shabalkina, A.V, Kornilov, F.D, Goncharuk, M.V, Goncharuk, S.A, Arseniev, A.S, Mineev, K.S. | Deposit date: | 2022-08-15 | Release date: | 2023-03-22 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The architecture of transmembrane and cytoplasmic juxtamembrane regions of Toll-like receptors. Nat Commun, 14, 2023
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8AR1
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![BU of 8ar1 by Molmil](/molmil-images/mine/8ar1) | Solution structure of TLR3 transmembrane and cytoplasmic juxtamembrane regions | Descriptor: | Toll-like receptor 3 | Authors: | Kornilov, F.D, Shabalkina, A.V, Goncharuk, M.V, Goncharuk, S.A, Arseniev, A.S, Mineev, K.S. | Deposit date: | 2022-08-15 | Release date: | 2023-03-22 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The architecture of transmembrane and cytoplasmic juxtamembrane regions of Toll-like receptors. Nat Commun, 14, 2023
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8AR0
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![BU of 8ar0 by Molmil](/molmil-images/mine/8ar0) | Solution structure of TLR2 transmembrane and cytoplasmic juxtamembrane regions | Descriptor: | Toll-like receptor 2 | Authors: | Kornilov, F.D, Shabalkina, A.V, Goncharuk, M.V, Goncharuk, S.A, Arseniev, A.S, Mineev, K.S. | Deposit date: | 2022-08-15 | Release date: | 2023-03-22 | Last modified: | 2024-06-19 | Method: | SOLUTION NMR | Cite: | The architecture of transmembrane and cytoplasmic juxtamembrane regions of Toll-like receptors. Nat Commun, 14, 2023
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8AQW
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![BU of 8aqw by Molmil](/molmil-images/mine/8aqw) | BA.4/5 SARS-CoV-2 Spike bound to mouse ACE2 (local) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2,Ig gamma-2A chain C region, ... | Authors: | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | Deposit date: | 2022-08-13 | Release date: | 2023-03-15 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range. Plos Pathog., 19, 2023
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8AQV
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![BU of 8aqv by Molmil](/molmil-images/mine/8aqv) | BA.2.12.1 SARS-CoV-2 Spike bound to mouse ACE2 (local) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2,Ig gamma-2A chain C region, ... | Authors: | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | Deposit date: | 2022-08-13 | Release date: | 2023-03-01 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.96 Å) | Cite: | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range. Plos Pathog., 19, 2023
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8AQU
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![BU of 8aqu by Molmil](/molmil-images/mine/8aqu) | BA.1 SARS-CoV-2 Spike bound to mouse ACE2 (local) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2,Ig gamma-2A chain C region, ... | Authors: | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | Deposit date: | 2022-08-13 | Release date: | 2023-03-01 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range. Plos Pathog., 19, 2023
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8AQT
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![BU of 8aqt by Molmil](/molmil-images/mine/8aqt) | Beta SARS-CoV-2 Spike bound to mouse ACE2 (local) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2,Ig gamma-2A chain C region, ... | Authors: | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | Deposit date: | 2022-08-13 | Release date: | 2023-03-01 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range. Plos Pathog., 19, 2023
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8AQS
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![BU of 8aqs by Molmil](/molmil-images/mine/8aqs) | BA.4/5 SARS-CoV-2 Spike bound to human ACE2 (local) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein,Fibritin, ... | Authors: | Lau, K, Ni, D, Beckert, B, Nazarov, S, Myasnikov, A, Pojer, F, Stahlberg, H, Uchikawa, E. | Deposit date: | 2022-08-13 | Release date: | 2023-03-01 | Last modified: | 2023-04-19 | Method: | ELECTRON MICROSCOPY (2.92 Å) | Cite: | Cryo-EM structures and binding of mouse and human ACE2 to SARS-CoV-2 variants of concern indicate that mutations enabling immune escape could expand host range. Plos Pathog., 19, 2023
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8AQN
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![BU of 8aqn by Molmil](/molmil-images/mine/8aqn) | Crystal structure of PPARG and NCOR2 with BAY-4931, an inverse agonist (compound 6c) | Descriptor: | 2-chloranyl-~{N}-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide, CALCIUM ION, GLYCEROL, ... | Authors: | Friberg, A, Orsi, D.L, Pook, E, Braeuer, N, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | Deposit date: | 2022-08-12 | Release date: | 2022-11-09 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery and Structure-Based Design of Potent Covalent PPAR gamma Inverse-Agonists BAY-4931 and BAY-0069 . J.Med.Chem., 65, 2022
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8AQF
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![BU of 8aqf by Molmil](/molmil-images/mine/8aqf) | CRYSTAL STRUCTURE OF HUMAN MONOGLYCERIDE LIPASE WITH COMPOUND LEI-515 | Descriptor: | 1-[(~{R})-[2-chloranyl-4-[(2~{S},3~{S})-4-(3-chlorophenyl)-2,3-dimethyl-piperazin-1-yl]carbonyl-phenyl]sulfinyl]-3,3-bis(fluoranyl)pentan-2-one, Monoglyceride lipase | Authors: | Jiang, M, Huizenga, M, Wirt, J, Paloczi, J, Amedi, A, van der Berg, R, Benz, J, Collin, L, Deng, H, Driever, W, Florea, B, Grether, U, Janssen, A, Heitman, L, Lam, T.W, Mohr, F, Pavlovic, A, Ruf, I, Rutjes, H, Stevens, F, van der Vliet, D, van der Wel, T, Wittwer, M, Boeckel, C, Pacher, P, Hohmann, A, van der Stelt, M. | Deposit date: | 2022-08-12 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Discovery of a peripheral restricted, reversible monoacylglycerol lipase inhibitor that reduces liver injury and chemotherapy-induced neuropathy To Be Published
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8AQ9
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8AQ7
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![BU of 8aq7 by Molmil](/molmil-images/mine/8aq7) | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 9 | Descriptor: | 1-[6-[3-cyclohexyl-5-methyl-4-(5-methyl-1~{H}-indazol-4-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Ostermann, N. | Deposit date: | 2022-08-11 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors. J.Med.Chem., 65, 2022
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8AQ6
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8AQ5
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![BU of 8aq5 by Molmil](/molmil-images/mine/8aq5) | KRAS G12C IN COMPLEX WITH GDP AND COMPOUND 16 | Descriptor: | 1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-phenyl-pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Ostermann, N. | Deposit date: | 2022-08-11 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | JDQ443, a Structurally Novel, Pyrazole-Based, Covalent Inhibitor of KRAS G12C for the Treatment of Solid Tumors. J.Med.Chem., 65, 2022
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8AQ4
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![BU of 8aq4 by Molmil](/molmil-images/mine/8aq4) | In surfo structure of the membrane integral lipoprotein N-acyltransferase Lnt from E. coli in complex with TITC and lyso-PE | Descriptor: | 1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METHOXY-ETHOXY]-ETHOXY}-ETHANE, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Huang, C.-Y, Weichert, D, Boland, C, Smithers, L, Olieric, V, Wang, M, Caffrey, M. | Deposit date: | 2022-08-11 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structure snapshots reveal the mechanism of a bacterial membrane lipoprotein N -acyltransferase. Sci Adv, 9, 2023
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