7B3O
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![BU of 7b3o by Molmil](/molmil-images/mine/7b3o) | Crystal structure of the SARS-CoV-2 RBD in complex with STE90-C11 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain of Fab Fragment, Light Chain of Fab Fragment, ... | Authors: | Kluenemann, T, Van den Heuvel, J. | Deposit date: | 2020-12-01 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | A SARS-CoV-2 neutralizing antibody selected from COVID-19 patients binds to the ACE2-RBD interface and is tolerant to most known RBD mutations. Cell Rep, 36, 2021
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5O6T
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![BU of 5o6t by Molmil](/molmil-images/mine/5o6t) | BIRC4 RING in complex with dimeric ubiquitin variant | Descriptor: | 1,2-ETHANEDIOL, E3 ubiquitin-protein ligase XIAP, Polyubiquitin-B, ... | Authors: | Gabrielsen, M, Buetow, L, Huang, D.T. | Deposit date: | 2017-06-07 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | A General Strategy for Discovery of Inhibitors and Activators of RING and U-box E3 Ligases with Ubiquitin Variants. Mol. Cell, 68, 2017
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5OAT
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![BU of 5oat by Molmil](/molmil-images/mine/5oat) | PINK1 structure | Descriptor: | MAGNESIUM ION, Serine/threonine-protein kinase PINK1, mitochondrial-like Protein | Authors: | Kumar, A, Tamjar, J, Woodroof, H.I, Raimi, O.G, Waddell, A.Y, Peggie, M, Muqit, M.M.K, van Aalten, D.M.F. | Deposit date: | 2017-06-23 | Release date: | 2017-10-11 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Structure of PINK1 and mechanisms of Parkinson's disease associated mutations. Elife, 6, 2017
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5O7V
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6TRR
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![BU of 6trr by Molmil](/molmil-images/mine/6trr) | |
7AZN
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![BU of 7azn by Molmil](/molmil-images/mine/7azn) | Structure of mouse AsterC (GramD1c) with a new cholesterol-derived compound | Descriptor: | 20alpha-hydroxy-20-(5-methylhexyl)cholesterol, ETHANOL, GLYCEROL, ... | Authors: | Romartinez-Alonso, B, Sirvydis, K, Kim, Y, Xiao, X, Jung, M, Tontonoz, P, Schwabe, J. | Deposit date: | 2020-11-16 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Selective Aster inhibitors distinguish vesicular and nonvesicular sterol transport mechanisms. Proc.Natl.Acad.Sci.USA, 118, 2021
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7AIF
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![BU of 7aif by Molmil](/molmil-images/mine/7aif) | HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR WITH BOUND MANGANESE | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ... | Authors: | Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K. | Deposit date: | 2020-09-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues. J.Med.Chem., 64, 2021
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5OCY
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7AK1
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![BU of 7ak1 by Molmil](/molmil-images/mine/7ak1) | Human MALT1(329-729) in complex with a chromane urea containing inhibitor | Descriptor: | 1-(3-chloranyl-4-methoxy-phenyl)-3-[7-[(3~{S})-3-(methoxymethyl)morpholin-4-yl]-2-methyl-pyrazolo[1,5-a]pyrimidin-6-yl]urea, MAGNESIUM ION, Mucosa-associated lymphoid tissue lymphoma translocation protein 1 | Authors: | Renatus, M. | Deposit date: | 2020-09-29 | Release date: | 2020-12-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.507 Å) | Cite: | Discovery of Potent, Highly Selective, and In Vivo Efficacious, Allosteric MALT1 Inhibitors by Iterative Scaffold Morphing. J.Med.Chem., 63, 2020
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6TQW
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5O8Z
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![BU of 5o8z by Molmil](/molmil-images/mine/5o8z) | Conformational dynamism for DNA interaction in Salmonella typhimurium RcsB response regulator. | Descriptor: | BERYLLIUM TRIFLUORIDE ION, MAGNESIUM ION, Transcriptional regulatory protein RcsB | Authors: | Casino, P, Marina, A, Miguel-Romero, L, Huesa, J. | Deposit date: | 2017-06-14 | Release date: | 2017-11-15 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational dynamism for DNA interaction in the Salmonella RcsB response regulator. Nucleic Acids Res., 46, 2018
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5O9U
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![BU of 5o9u by Molmil](/molmil-images/mine/5o9u) | HsNMT1 in complex with CoA and Myristoylated-GCSVSKKK octapeptide | Descriptor: | COENZYME A, Calcineurin B-like protein 4, GLYCEROL, ... | Authors: | Dian, C, Meinnel, T, Giglione, C. | Deposit date: | 2017-06-20 | Release date: | 2018-06-27 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Structural and genomic decoding of human and plant myristoylomes reveals a definitive recognition pattern. Nat. Chem. Biol., 14, 2018
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6THZ
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![BU of 6thz by Molmil](/molmil-images/mine/6thz) | IRAK4 IN COMPLEX WITH inhibitor | Descriptor: | 7-fluoranyl-~{N}-[1-(2-methyl-2-azaspiro[3.3]heptan-6-yl)pyrazol-4-yl]-4-(1-methylcyclopropyl)oxy-6-(2-methylpyrimidin-5-yl)pyrido[3,2-d]pyrimidin-2-amine, Interleukin-1 receptor-associated kinase 4 | Authors: | Xue, Y, Aagaard, A, Degorce, S.L. | Deposit date: | 2019-11-21 | Release date: | 2020-10-28 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Improving metabolic stability and removing aldehyde oxidase liability in a 5-azaquinazoline series of IRAK4 inhibitors. Bioorg.Med.Chem., 28, 2020
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6TRV
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7AKG
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5OAL
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![BU of 5oal by Molmil](/molmil-images/mine/5oal) | Crystal structure of mutant AChBP in complex with strychnine (T53F, Q74R, Y110A, I135S, G162E) | Descriptor: | ARGININE, STRYCHNINE, Soluble acetylcholine receptor | Authors: | Dawson, A, Hunter, W.N, de Souza, J.O, Trumper, P. | Deposit date: | 2017-06-22 | Release date: | 2018-08-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein. Iucrj, 6, 2019
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6TQ5
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![BU of 6tq5 by Molmil](/molmil-images/mine/6tq5) | Alcohol dehydrogenase from Candida magnoliae DSMZ 70638 (ADHA): complex with NADP+ | Descriptor: | Enzyme subunit, GLYCEROL, ISOPROPYL ALCOHOL, ... | Authors: | Rovida, S, Aalbers, F.S, Fraaije, M.W, Mattevi, A. | Deposit date: | 2019-12-16 | Release date: | 2020-04-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Approaching boiling point stability of an alcohol dehydrogenase through computationally-guided enzyme engineering. Elife, 9, 2020
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5OFE
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![BU of 5ofe by Molmil](/molmil-images/mine/5ofe) | Cu nitrite reductase serial data at varying temperatures 190K 0.48MGy | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, NITRIC OXIDE | Authors: | Horrell, S, Kekilli, D, Strange, R.W, Hough, M.A. | Deposit date: | 2017-07-10 | Release date: | 2018-05-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Enzyme catalysis captured using multiple structures from one crystal at varying temperatures. IUCrJ, 5, 2018
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6TSE
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![BU of 6tse by Molmil](/molmil-images/mine/6tse) | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C | Descriptor: | 1-methylindole-2,3-dione, MAGNESIUM ION, Tyrosine-protein kinase BTK, ... | Authors: | Brear, P, Wagstaff, J, Hyvonen, M. | Deposit date: | 2019-12-20 | Release date: | 2020-11-25 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | Crystal Structure of 1-methylindoline-2,3-dione covalently bound to the PH domain of Bruton's tyrosine kinase mutant R28C To Be Published
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7AQ0
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![BU of 7aq0 by Molmil](/molmil-images/mine/7aq0) | Pseudomonas stutzeri nitrous oxide reductase mutant, D576A/S550A | Descriptor: | (MU-4-SULFIDO)-TETRA-NUCLEAR COPPER ION, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Zhang, L, Bill, E, Kroneck, P.M.H, Einsle, O. | Deposit date: | 2020-10-20 | Release date: | 2021-01-13 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.584 Å) | Cite: | Histidine-Gated Proton-Coupled Electron Transfer to the Cu A Site of Nitrous Oxide Reductase. J.Am.Chem.Soc., 143, 2021
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7AKX
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![BU of 7akx by Molmil](/molmil-images/mine/7akx) | Crystal structure of the viral rhodopsin OLPVR1 in P1 space group | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, EICOSANE, OLEIC ACID, ... | Authors: | Kovalev, K, Zabelskii, D, Alekseev, A, Astashkin, R, Gordeliy, V. | Deposit date: | 2020-10-02 | Release date: | 2020-11-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Viral rhodopsins 1 are an unique family of light-gated cation channels. Nat Commun, 11, 2020
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7AL4
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![BU of 7al4 by Molmil](/molmil-images/mine/7al4) | Ancestral Flavin-containing monooxygenase (FMO) 1 (mammalian) | Descriptor: | Ancestral Flavin-containing monooxygenase 1 (mammalian), CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Nicoll, C.R, Mattevi, A. | Deposit date: | 2020-10-05 | Release date: | 2020-12-30 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Ancestral reconstruction of mammalian FMO1 enables structural determination, revealing unique features that explain its catalytic properties. J.Biol.Chem., 296, 2020
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5OFU
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![BU of 5ofu by Molmil](/molmil-images/mine/5ofu) | Crystal structure of Leishmania major fructose-1,6-bisphosphatase in T-state. | Descriptor: | 6-O-phosphono-beta-D-fructofuranose, ADENOSINE MONOPHOSPHATE, CHLORIDE ION, ... | Authors: | Yuan, M, Vasquez-Valdivieso, M.G, McNae, I.W, Michels, P.A.M, Fothergill-Gilmore, L.A, Walkinshaw, M.D. | Deposit date: | 2017-07-11 | Release date: | 2017-09-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | Structures of Leishmania Fructose-1,6-Bisphosphatase Reveal Species-Specific Differences in the Mechanism of Allosteric Inhibition. J. Mol. Biol., 429, 2017
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7ALH
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![BU of 7alh by Molmil](/molmil-images/mine/7alh) | Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.65A resolution (spacegroup C2). | Descriptor: | 3C-like proteinase | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Heroux, A, Storici, P. | Deposit date: | 2020-10-06 | Release date: | 2020-12-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
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5OCS
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![BU of 5ocs by Molmil](/molmil-images/mine/5ocs) | Ene-reductase (ER/OYE) from Ralstonia (Cupriavidus) metallidurans | Descriptor: | ACETATE ION, CITRIC ACID, FLAVIN MONONUCLEOTIDE, ... | Authors: | Opperman, D.J. | Deposit date: | 2017-07-03 | Release date: | 2017-09-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural investigation into the C-terminal extension of the ene-reductase from Ralstonia (Cupriavidus) metallidurans. Proteins, 85, 2017
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