9BJA
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9FDV
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![BU of 9fdv by Molmil](/molmil-images/mine/9fdv) | Crystal Structure of reduced NuoEF variant R66G(NuoF) from Aquifex aeolicus | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, ... | Authors: | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | Deposit date: | 2024-05-17 | Release date: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.986 Å) | Cite: | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I). Biochim Biophys Acta Bioenerg, 1865, 2024
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9AZJ
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9BNQ
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![BU of 9bnq by Molmil](/molmil-images/mine/9bnq) | N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide complexed with Macrophage Migration Inhibitory Factor | Descriptor: | ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide, ... | Authors: | Fellner, M, Rutledge, M.T, Putha, L, Kok, L.K, Gamble, A.B, Wilbanks, S.M, Vernall, A.J, Tyndall, J.D.A. | Deposit date: | 2024-05-02 | Release date: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Covalent isothiocyanate inhibitors of macrophage migration inhibitory factor as potential colorectal cancer treatments. Chemmedchem, 2024
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9ATH
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![BU of 9ath by Molmil](/molmil-images/mine/9ath) | Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9BJ0
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9F3X
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8XFV
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9B7E
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![BU of 9b7e by Molmil](/molmil-images/mine/9b7e) | S_SAD structure of HEWL using lossy compression data with a compression ratio of 422 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysozyme C, ... | Authors: | Jakoncic, J, Bernstein, H.J, Soares, A.S, Horvat, K. | Deposit date: | 2024-03-27 | Release date: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Investigation of fast and efficient lossless compression algorithms for macromolecular crystallography experiments To Be Published
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9ATT
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![BU of 9att by Molmil](/molmil-images/mine/9att) | Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | Descriptor: | (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-27 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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8XE5
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![BU of 8xe5 by Molmil](/molmil-images/mine/8xe5) | norbelladine 4'-O-methyltransferase complexed with Mg, SAH, and 3,4-dihydroxybenzaldehyde | Descriptor: | GLYCEROL, MAGNESIUM ION, Norbelladine 4'-O-methyltransferase, ... | Authors: | Saw, Y.Y.H, Nakashima, Y, Morita, H. | Deposit date: | 2023-12-11 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Based Catalytic Mechanism of Amaryllidaceae O-Methyltransferases Acs Catalysis, 2024
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8YJ7
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![BU of 8yj7 by Molmil](/molmil-images/mine/8yj7) | Characerization of a novel format scFvXVHH single-chain Biparatopic antibody against a metal binding protein, MtsA | Descriptor: | Iron ABC transporter substrate-binding lipoprotein MtsA, ZINC ION, scFv13 | Authors: | Ito, S, Nagatoishi, S, Nakakido, M, Tsumoto, K. | Deposit date: | 2024-03-01 | Release date: | 2024-06-19 | Last modified: | 2024-06-26 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Characterization of a novel format scFv×VHH single-chain biparatopic antibody against metal binding protein MtsA. Protein Sci., 33, 2024
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9FE0
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![BU of 9fe0 by Molmil](/molmil-images/mine/9fe0) | Crystal Structure of reduced NuoEF variant R66G(NuoF) from Aquifex aeolicus bound to NAD+ | Descriptor: | 1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL, CHLORIDE ION, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | Deposit date: | 2024-05-17 | Release date: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I). Biochim Biophys Acta Bioenerg, 1865, 2024
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9EN2
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![BU of 9en2 by Molmil](/molmil-images/mine/9en2) | Crystal structure of the metalloproteinase enhancer PCPE-1 complexed with nanobodies VHH-H4 and VHH-I5 | Descriptor: | CALCIUM ION, GLYCEROL, Procollagen C-endopeptidase enhancer 1, ... | Authors: | Lagoutte, P, Gueguen-Chaignon, V, Bourhis, J.-M, Vadon-Le Goff, S. | Deposit date: | 2024-03-12 | Release date: | 2024-07-03 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Mono- and Bi-specific Nanobodies Targeting the CUB Domains of PCPE-1 Reduce the Proteolytic Processing of Fibrillar Procollagens. J.Mol.Biol., 436, 2024
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8ZHA
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![BU of 8zha by Molmil](/molmil-images/mine/8zha) | HIV-1 integrase core domain in complex with compound 15 | Descriptor: | (2~{S})-2-[7-(cycloheptylcarbamoyl)-4',5-dimethyl-spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-10 | Release date: | 2024-07-10 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety. Bioorg.Med.Chem.Lett., 110, 2024
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8XDR
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![BU of 8xdr by Molmil](/molmil-images/mine/8xdr) | O-methyltransferase from Lycoris aurea complexed with Mg, SAH, and 3,4-dihydroxybenzaldehyde | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, MAGNESIUM ION, ... | Authors: | Saw, Y.Y.H, Nakashima, Y, Morita, H. | Deposit date: | 2023-12-11 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structure-Based Catalytic Mechanism of Amaryllidaceae O-Methyltransferases Acs Catalysis, 2024
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8YQJ
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![BU of 8yqj by Molmil](/molmil-images/mine/8yqj) | Crystal structure of HylD1 | Descriptor: | Lipase | Authors: | Wang, N, Li, C.Y. | Deposit date: | 2024-03-19 | Release date: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Molecular insights into the catalytic mechanism of a phthalate ester hydrolase. J Hazard Mater, 476, 2024
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8XDO
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8ZH4
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![BU of 8zh4 by Molmil](/molmil-images/mine/8zh4) | HIV-1 integrase core domain in complex with compound 5 | Descriptor: | (2~{S})-2-(4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl)-2-[(2-methylpropan-2-yl)oxy]ethanoic acid, Integrase, SULFATE ION, ... | Authors: | Furuzono, T, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-10 | Release date: | 2024-07-10 | Last modified: | 2024-07-24 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Design and synthesis of novel and potent allosteric HIV-1 integrase inhibitors with a spirocyclic moiety. Bioorg.Med.Chem.Lett., 110, 2024
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9EY6
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![BU of 9ey6 by Molmil](/molmil-images/mine/9ey6) | Crystal structure of human tyrosinase-related protein 1 (TYRP1) | 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, 5,6-dihydroxyindole-2-carboxylic acid oxidase, ... | Authors: | Ng, Y.M, Soler-Lopez, M. | Deposit date: | 2024-04-09 | Release date: | 2024-05-22 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.228 Å) | Cite: | Interactions of Phenylalanine Derivatives with Human Tyrosinase: Lessons from Experimental and Theoretical tudies. Chembiochem, 25, 2024
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8XDP
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![BU of 8xdp by Molmil](/molmil-images/mine/8xdp) | O-methyltransferase from Lycoris longituba complexed with Mg, SAH, and 3,4-dihydroxybenzaldehyde | Descriptor: | GLYCEROL, MAGNESIUM ION, Protocatechuic aldehyde, ... | Authors: | Saw, Y.Y.H, Nakashima, Y, Morita, H. | Deposit date: | 2023-12-11 | Release date: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Based Catalytic Mechanism of Amaryllidaceae O-Methyltransferases Acs Catalysis, 2024
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9ASZ
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![BU of 9asz by Molmil](/molmil-images/mine/9asz) | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenylethyl 2-pyrrolidone inhibitor | Descriptor: | (1S,2S)-1-hydroxy-2-{[N-({[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
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9F4J
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![BU of 9f4j by Molmil](/molmil-images/mine/9f4j) | UP1 in complex with Z416341642 | Descriptor: | (2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, Heterogeneous nuclear ribonucleoprotein A1, N-terminally processed | Authors: | Dunnett, L, Prischi, F. | Deposit date: | 2024-04-28 | Release date: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Enhanced identification of small molecules binding to hnRNP A1 via in silico hotspot and cryptic pockets mapping coupled with X-Ray fragment screening To Be Published
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8ZM1
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![BU of 8zm1 by Molmil](/molmil-images/mine/8zm1) | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 6 | Descriptor: | (5~{R})-5-propan-2-ylindeno[1,2-b]pyridin-5-ol, [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | Deposit date: | 2024-05-22 | Release date: | 2024-06-19 | Last modified: | 2024-07-03 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase. Bioorg.Med.Chem.Lett., 109, 2024
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9FIF
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![BU of 9fif by Molmil](/molmil-images/mine/9fif) | Crystal Structure of NuoEF variant P228R(NuoF) from Aquifex aeolicus bound to NADH under anoxic conditions | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 3[N-MORPHOLINO]PROPANE SULFONIC ACID, FE2/S2 (INORGANIC) CLUSTER, ... | Authors: | Wohlwend, D, Friedrich, T, Goeppert-Asadollahpour, S. | Deposit date: | 2024-05-29 | Release date: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Structural robustness of the NADH binding site in NADH:ubiquinone oxidoreductase (complex I). Biochim Biophys Acta Bioenerg, 1865, 2024
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