6EYJ
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![BU of 6eyj by Molmil](/molmil-images/mine/6eyj) | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV354 | Descriptor: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | Authors: | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | Deposit date: | 2017-11-13 | Release date: | 2018-11-21 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | E-selectin lectin with different glycomimetic ligands To Be Published
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6YRJ
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![BU of 6yrj by Molmil](/molmil-images/mine/6yrj) | SFX structure of dye-type peroxidase DtpB in the ferric state | Descriptor: | MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, Putative iron-dependent peroxidase | Authors: | Lucic, M, Axford, D.A, Owen, R.L, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2020-04-20 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl., 59, 2020
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6UYK
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![BU of 6uyk by Molmil](/molmil-images/mine/6uyk) | Dark-operative protochlorophyllide oxidoreductase in the nucleotide-free form. | Descriptor: | CHLORIDE ION, IRON/SULFUR CLUSTER, Light-independent protochlorophyllide reductase iron-sulfur ATP-binding protein | Authors: | Bacik, J.P, Imran, S.M.S, Watkins, M.B, Corless, E, Antony, E, Ando, N. | Deposit date: | 2019-11-13 | Release date: | 2020-12-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | The flexible N-terminus of BchL autoinhibits activity through interaction with its [4Fe-4S] cluster and released upon ATP binding. J.Biol.Chem., 296, 2020
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6S90
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![BU of 6s90 by Molmil](/molmil-images/mine/6s90) | BTK in complex with an inhibitor | Descriptor: | 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide, Tyrosine-protein kinase BTK | Authors: | Gutmann, S, Hinniger, A. | Deposit date: | 2019-07-11 | Release date: | 2019-09-18 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Design of Potent and Selective Covalent Inhibitors of Bruton's Tyrosine Kinase Targeting an Inactive Conformation. Acs Med.Chem.Lett., 10, 2019
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5KYJ
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![BU of 5kyj by Molmil](/molmil-images/mine/5kyj) | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | Descriptor: | (6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole, Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta | Authors: | Chen, G, McKeever, B.M. | Deposit date: | 2016-07-21 | Release date: | 2016-09-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core. Bioorg.Med.Chem.Lett., 26, 2016
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7EU9
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![BU of 7eu9 by Molmil](/molmil-images/mine/7eu9) | Crystal structure of the selenomethionine(SeMet)-derived Cas12i1 R-loop complex before target DNA cleavage | Descriptor: | CITRIC ACID, Cas12i1 D647A mutant, DNA (24-MER), ... | Authors: | Zhang, B, Luo, D.Y, Li, Y, OuYang, S.Y. | Deposit date: | 2021-05-16 | Release date: | 2021-05-26 | Last modified: | 2021-06-23 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Mechanistic insights into the R-loop formation and cleavage in CRISPR-Cas12i1. Nat Commun, 12, 2021
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6MDF
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![BU of 6mdf by Molmil](/molmil-images/mine/6mdf) | |
6PCS
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![BU of 6pcs by Molmil](/molmil-images/mine/6pcs) | E. coli 50S ribosome bound to compound 40e | Descriptor: | (2R)-2-[(3S,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-1,7,16,22-tetraoxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl [4-(trifluoromethyl)phenyl]carbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | Deposit date: | 2019-06-18 | Release date: | 2020-06-17 | Last modified: | 2020-10-07 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance. Nature, 586, 2020
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5IA4
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![BU of 5ia4 by Molmil](/molmil-images/mine/5ia4) | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with foretinib (XL880) | Descriptor: | 1,2-ETHANEDIOL, Ephrin type-A receptor 2, N-(3-fluoro-4-{[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | Authors: | Kudlinzki, D, Linhard, V.L, Gande, S.L, Sreeramulu, S, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | Deposit date: | 2016-02-21 | Release date: | 2016-11-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.797 Å) | Cite: | Chemical Proteomics and Structural Biology Define EPHA2 Inhibition by Clinical Kinase Drugs. ACS Chem. Biol., 11, 2016
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4X1S
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![BU of 4x1s by Molmil](/molmil-images/mine/4x1s) | The crystal structure of mupain-1-16-D9A in complex with murinised human uPA at pH7.4 | Descriptor: | Urokinase-type plasminogen activator, mupain-1-16, piperidine-1-carboximidamide | Authors: | Jiang, L, Zhao, B, Xu, P, Andreasen, P, Huang, M. | Deposit date: | 2014-11-25 | Release date: | 2015-10-28 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility. Plos One, 9, 2014
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6B89
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![BU of 6b89 by Molmil](/molmil-images/mine/6b89) | E. coli LptB in complex with ADP and novobiocin | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Lipopolysaccharide export system ATP-binding protein LptB, MAGNESIUM ION, ... | Authors: | May, J.M, Lazarus, M.B, Sherman, D.J, Owens, T.W, Mandler, M.D, Kahne, D.K. | Deposit date: | 2017-10-05 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | The Antibiotic Novobiocin Binds and Activates the ATPase That Powers Lipopolysaccharide Transport. J. Am. Chem. Soc., 139, 2017
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4WYA
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![BU of 4wya by Molmil](/molmil-images/mine/4wya) | Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with a fragment hit | Descriptor: | 5-(pyridin-2-yl)thiophene-2-carboxamide, Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE | Authors: | Finzel, B.C, Dai, D, Geders, T.W. | Deposit date: | 2014-11-17 | Release date: | 2015-07-15 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Fragment-Based Exploration of Binding Site Flexibility in Mycobacterium tuberculosis BioA. J.Med.Chem., 58, 2015
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5IHB
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![BU of 5ihb by Molmil](/molmil-images/mine/5ihb) | Structure of the immune receptor CD33 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Myeloid cell surface antigen CD33 | Authors: | Dodd, R.B. | Deposit date: | 2016-02-29 | Release date: | 2017-03-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure of ligand bound CD33 receptor associated with Alzheimer's disease To Be Published
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4X57
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6F4G
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![BU of 6f4g by Molmil](/molmil-images/mine/6f4g) | 'Crystal structure of the Drosophila melanogaster SNF/U2A'/U2-SL4 complex | Descriptor: | CHLORIDE ION, Probable U2 small nuclear ribonucleoprotein A', SULFATE ION, ... | Authors: | Weber, G, DeKoster, G, Holton, N, Hall, K.B, Wahl, M.C. | Deposit date: | 2017-11-29 | Release date: | 2018-06-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular principles underlying dual RNA specificity in the Drosophila SNF protein. Nat Commun, 9, 2018
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6SP2
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![BU of 6sp2 by Molmil](/molmil-images/mine/6sp2) | CryoEM structure of SERINC from Drosophila melanogaster | Descriptor: | CARDIOLIPIN, Lauryl Maltose Neopentyl Glycol, Membrane protein TMS1d, ... | Authors: | Pye, V.E, Nans, A, Cherepanov, P. | Deposit date: | 2019-08-30 | Release date: | 2020-01-01 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (3.33 Å) | Cite: | A bipartite structural organization defines the SERINC family of HIV-1 restriction factors. Nat.Struct.Mol.Biol., 27, 2020
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8D0Z
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![BU of 8d0z by Molmil](/molmil-images/mine/8d0z) | S728-1157 IgG in complex with SARS-CoV-2-6P-Mut7 Spike protein (focused refinement) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, S728-1157 Fab heavy chain variable region, S728-1157 Fab light chain variable region, ... | Authors: | Ozorowski, G, Torres, J.L, Ward, A.B. | Deposit date: | 2022-05-26 | Release date: | 2023-03-22 | Last modified: | 2023-05-03 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Site of vulnerability on SARS-CoV-2 spike induces broadly protective antibody against antigenically distinct Omicron subvariants. J.Clin.Invest., 133, 2023
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6YIP
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![BU of 6yip by Molmil](/molmil-images/mine/6yip) | Structure of MKLP2 coiled coil | Descriptor: | ISOPROPYL ALCOHOL, Kinesin-like protein KIF20A | Authors: | Serena, M, Elliott, P.R, Barr, F.A. | Deposit date: | 2020-04-01 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Molecular basis of MKLP2-dependent Aurora B transport from chromatin to the anaphase central spindle. J.Cell Biol., 219, 2020
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7ZYT
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![BU of 7zyt by Molmil](/molmil-images/mine/7zyt) | Crystal structure of the I318T pathogenic variant of the human dihydrolipoamide dehydrogenase | Descriptor: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dihydrolipoyl dehydrogenase, ... | Authors: | Nemes-Nikodem, E, Szabo, E, Vass, K.R, Lennartz, F, Nagy, B, Torocsik, B, Weiss, M.S, Adam-Vizi, V, Ambrus, A. | Deposit date: | 2022-05-25 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.892 Å) | Cite: | Structural and Biochemical Investigation of Selected Pathogenic Mutants of the Human Dihydrolipoamide Dehydrogenase. Int J Mol Sci, 24, 2023
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8S8V
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![BU of 8s8v by Molmil](/molmil-images/mine/8s8v) | OPR3 variant R283D in its monomeric form | Descriptor: | 12-oxophytodienoate reductase 3, FLAVIN MONONUCLEOTIDE | Authors: | Bijelic, A, Macheroux, P, Kerschbaumer, B. | Deposit date: | 2024-03-07 | Release date: | 2024-08-14 | Last modified: | 2024-08-21 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Analysis of homodimer formation in 12-oxophytodienoate reductase 3 in solutio and crystallo challenges the physiological role of the dimer. Sci Rep, 14, 2024
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8A8L
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![BU of 8a8l by Molmil](/molmil-images/mine/8a8l) | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment | Descriptor: | 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, Cytochrome P450 protein, GLYCEROL, ... | Authors: | Snee, M, Katariya, M, Levy, C. | Deposit date: | 2022-06-23 | Release date: | 2023-07-05 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Crystal structure of a staphylococcal orthologue of CYP134A1 (CYPX) in complex with a heme-coordinated fragment To Be Published
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8FIK
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![BU of 8fik by Molmil](/molmil-images/mine/8fik) | APOBEC3A E72A inactive mutant in complex with ATTC-hairpin DNA substrate | Descriptor: | CHLORIDE ION, DNA (5'-D(P*CP*CP*CP*AP*TP*CP*AP*TP*TP*CP*GP*AP*TP*GP*GP*G)-3'), DNA dC->dU-editing enzyme APOBEC-3A, ... | Authors: | Harjes, S, Jameson, G.B, Harjes, E, Filichev, V.V, Kurup, H.M. | Deposit date: | 2022-12-16 | Release date: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.912 Å) | Cite: | DNA-based inhibitors restrict mutagenic activity of APOBEC3 in cells To Be Published
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6SY1
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![BU of 6sy1 by Molmil](/molmil-images/mine/6sy1) | Crystal structure of the human 2-oxoadipate dehydrogenase DHTKD1 (E1) | Descriptor: | MAGNESIUM ION, Probable 2-oxoglutarate dehydrogenase E1 component DHKTD1, mitochondrial, ... | Authors: | Bezerra, G.A, Foster, W, Shrestha, L, Pena, I.A, Coker, J, Kolker, S, Nicola, B.B, von Delft, F, Edwards, A, Arrowsmith, C, Bountra, C, Yue, W.W, Structural Genomics Consortium (SGC) | Deposit date: | 2019-09-26 | Release date: | 2020-06-24 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Crystal structure and interaction studies of human DHTKD1 provide insight into a mitochondrial megacomplex in lysine catabolism. Iucrj, 7, 2020
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7QCO
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![BU of 7qco by Molmil](/molmil-images/mine/7qco) | The structure of Photosystem I tetramer from Chroococcidiopsis TS-821, a thermophilic, unicellular, non-heterocyst-forming cyanobacterium | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, BETA-CAROTENE, CHLOROPHYLL A, ... | Authors: | Semchonok, D.A, Mondal, J, Cooper, J.C, Schlum, K, Li, M, Amin, M, Sorzano, C.O.S, Ramirez-Aportela, E, Kastritis, P.L, Boekema, E.J, Guskov, A, Bruce, B.D. | Deposit date: | 2021-11-24 | Release date: | 2022-04-06 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Cryo-EM structure of a tetrameric photosystem I from Chroococcidiopsis TS-821, a thermophilic, unicellular, non-heterocyst-forming cyanobacterium. Plant Commun., 3, 2022
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5KYA
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![BU of 5kya by Molmil](/molmil-images/mine/5kya) | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core | Descriptor: | Oxysterols receptor LXR-beta, Retinoic acid receptor RXR-beta, [2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol | Authors: | Chen, G, McKeever, B.M. | Deposit date: | 2016-07-21 | Release date: | 2016-09-21 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.598 Å) | Cite: | Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core. Bioorg.Med.Chem.Lett., 26, 2016
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