4YJR
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![BU of 4yjr by Molmil](/molmil-images/mine/4yjr) | SYK kinase domain in complex with inhibitor GTC000225 | Descriptor: | 3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol, Tyrosine-protein kinase SYK | Authors: | Somers, D.O, Neu, M, Stuckey, J. | Deposit date: | 2015-03-03 | Release date: | 2015-09-30 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.32 Å) | Cite: | Discovery of GSK143, a highly potent, selective and orally efficacious spleen tyrosine kinase inhibitor. Bioorg. Med. Chem. Lett., 21, 2011
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5KMZ
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6RXI
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![BU of 6rxi by Molmil](/molmil-images/mine/6rxi) | In-flow serial synchrotron crystallography using a 3D-printed microfluidic device (3D-MiXD): Lysozyme | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, Lysozyme C, ... | Authors: | Monteiro, D.C.F, von Stetten, D, Pearson, A.R, Trebbin, M. | Deposit date: | 2019-06-08 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 3D-MiXD: 3D-printed X-ray-compatible microfluidic devices for rapid, low-consumption serial synchrotron crystallography data collection in flow. Iucrj, 7, 2020
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8AFC
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![BU of 8afc by Molmil](/molmil-images/mine/8afc) | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 | Descriptor: | 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.41 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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5KRF
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![BU of 5krf by Molmil](/molmil-images/mine/5krf) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the Dynamic WAY derivative, 1a | Descriptor: | 4-[1-methyl-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol, Estrogen receptor, KHKILHRLLQDSSS Peptide | Authors: | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-07-07 | Release date: | 2017-02-15 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.193 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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6S2Z
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![BU of 6s2z by Molmil](/molmil-images/mine/6s2z) | Water-soluble Chlorophyll Protein (WSCP) from Brassica oleracea var. Botrytis with Chlorophyll-b | Descriptor: | CHLOROPHYLL B, Water-Soluble Chlorophyll Protein | Authors: | Agostini, A, Meneghin, E, Gewehr, L, Pedron, D, Palm, D.M, Carbonera, D, Paulsen, H, Jaenicke, E, Collini, E. | Deposit date: | 2019-06-23 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | How water-mediated hydrogen bonds affect chlorophyll a/b selectivity in Water-Soluble Chlorophyll Protein. Sci Rep, 9, 2019
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5NKT
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![BU of 5nkt by Molmil](/molmil-images/mine/5nkt) | FimA wt from E. coli | Descriptor: | SULFATE ION, Type-1 fimbrial protein, A chain | Authors: | Zyla, D, Capitani, G, Prota, A, Glockshuber, R. | Deposit date: | 2017-04-03 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Alternative folding to a monomer or homopolymer is a common feature of the type 1 pilus subunit FimA from enteroinvasive bacteria. J.Biol.Chem., 2019
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5NKU
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![BU of 5nku by Molmil](/molmil-images/mine/5nku) | Joint neutron/X-ray structure of dimeric chlorite dismutase from Cyanothece sp. PCC7425 | Descriptor: | CHLORIDE ION, Chlorite Dismutase, GLYCEROL, ... | Authors: | Puehringer, D, Schaffner, I, Mlynek, G, Obinger, C, Djinovic-Carugo, K. | Deposit date: | 2017-04-03 | Release date: | 2018-02-28 | Last modified: | 2024-05-01 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Molecular Mechanism of Enzymatic Chlorite Detoxification: Insights from Structural and Kinetic Studies. ACS Catal, 7, 2017
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8AFB
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![BU of 8afb by Molmil](/molmil-images/mine/8afb) | CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474) | Descriptor: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2022-07-16 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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8Q7E
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6FMC
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![BU of 6fmc by Molmil](/molmil-images/mine/6fmc) | Neuropilin1-b1 domain in complex with EG01377, 0.9 Angstrom structure | Descriptor: | (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid, Neuropilin-1 | Authors: | Yelland, T, Djordjevic, S, Fotinou, K, Selwood, D, Zachary, I, Frankel, P. | Deposit date: | 2018-01-30 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (0.9 Å) | Cite: | Small Molecule Neuropilin-1 Antagonists Combine Antiangiogenic and Antitumor Activity with Immune Modulation through Reduction of Transforming Growth Factor Beta (TGF beta ) Production in Regulatory T-Cells. J. Med. Chem., 61, 2018
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4YJV
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8Q7H
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![BU of 8q7h by Molmil](/molmil-images/mine/8q7h) | Structure of CUL9-RBX1 ubiquitin E3 ligase complex in unneddylated and neddylated conformation - focused cullin dimer | Descriptor: | Cullin-9, E3 ubiquitin-protein ligase RBX1, NEDD8, ... | Authors: | Hopf, L.V.M, Horn-Ghetko, D, Schulman, B.A. | Deposit date: | 2023-08-16 | Release date: | 2024-04-17 | Last modified: | 2024-07-31 | Method: | ELECTRON MICROSCOPY (4.1 Å) | Cite: | Noncanonical assembly, neddylation and chimeric cullin-RING/RBR ubiquitylation by the 1.8 MDa CUL9 E3 ligase complex. Nat.Struct.Mol.Biol., 31, 2024
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6FQH
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![BU of 6fqh by Molmil](/molmil-images/mine/6fqh) | GluA2(flop) S729C ligand binding core dimer bound to NBQX at 1.76 Angstrom resolution | Descriptor: | 6-nitro-2,3-bis(oxidanylidene)-1,4-dihydrobenzo[f]quinoxaline-7-sulfonamide, Glutamate receptor 2,Glutamate receptor 2 | Authors: | Coombs, I.D, Soto, D, Gold, M.G, Farrant, M.F, Cull-Candy, S.G. | Deposit date: | 2018-02-14 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75940013 Å) | Cite: | Homomeric GluA2(R) AMPA receptors can conduct when desensitized. Nat Commun, 10, 2019
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7TLJ
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![BU of 7tlj by Molmil](/molmil-images/mine/7tlj) | Rhodobacter sphaeroides Mitochondrial respiratory chain complex | Descriptor: | (1R)-2-{[(R)-(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(DODECANOYLOXY)METHYL]ETHYL (9Z)-OCTADEC-9-ENOATE, (5S)-3-anilino-5-methyl-5-(6-phenoxypyridin-3-yl)-1,3-oxazolidine-2,4-dione, 14 kDa peptide of ubiquinol-cytochrome c2 oxidoreductase complex, ... | Authors: | Xia, D, Zhou, F, Esser, L, Huang, R. | Deposit date: | 2022-01-18 | Release date: | 2023-02-08 | Method: | ELECTRON MICROSCOPY (2.91 Å) | Cite: | Conformation Switch of Rieske ISP subunit is revealed by the Crystal Structure of Bacterial Cytochrome bc1 in Complex with Azoxystrobin to be published
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7LB7
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![BU of 7lb7 by Molmil](/molmil-images/mine/7lb7) | Joint X-ray/neutron structure of SARS-CoV-2 main protease (3CL Mpro) in complex with Telaprevir | Descriptor: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide, 3C-like proteinase | Authors: | Kovalevsky, A.Y, Kneller, D.W, Coates, L. | Deposit date: | 2021-01-07 | Release date: | 2021-01-20 | Last modified: | 2024-04-03 | Method: | NEUTRON DIFFRACTION (2 Å), X-RAY DIFFRACTION | Cite: | Direct Observation of Protonation State Modulation in SARS-CoV-2 Main Protease upon Inhibitor Binding with Neutron Crystallography. J.Med.Chem., 64, 2021
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7TV3
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![BU of 7tv3 by Molmil](/molmil-images/mine/7tv3) | LH2-LH3 antenna in parallel configuration embedded in a nanodisc | Descriptor: | BACTERIOCHLOROPHYLL A, LYCOPENE, Light-harvesting protein B-800/850 alpha chain, ... | Authors: | Toporik, H, Harris, D, Schlau-Cohen, G.S, Mazor, Y. | Deposit date: | 2022-02-03 | Release date: | 2023-02-15 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (11.4 Å) | Cite: | Elucidating interprotein energy transfer dynamics within the antenna network from purple bacteria. Proc.Natl.Acad.Sci.USA, 120, 2023
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5X07
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![BU of 5x07 by Molmil](/molmil-images/mine/5x07) | Crystal structure of FOXA2 DNA binding domain bound to a full consensus DNA site | Descriptor: | DNA (5'-D(*CP*AP*AP*AP*AP*TP*GP*TP*AP*AP*AP*CP*AP*AP*GP*A)-3'), DNA (5'-D(*TP*CP*TP*TP*GP*TP*TP*TP*AP*CP*AP*TP*TP*TP*TP*G)-3'), Hepatocyte nuclear factor 3-beta | Authors: | Li, J, Guo, M, Zhou, Z, Jiang, L, Chen, X, Qu, L, Wu, D, Chen, Z, Chen, L, Chen, Y. | Deposit date: | 2017-01-20 | Release date: | 2017-08-16 | Last modified: | 2017-09-27 | Method: | X-RAY DIFFRACTION (2.796 Å) | Cite: | Structure of the Forkhead Domain of FOXA2 Bound to a Complete DNA Consensus Site Biochemistry, 56, 2017
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5L2N
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![BU of 5l2n by Molmil](/molmil-images/mine/5l2n) | Structure of ALDH1A1 in complex with BUC25 | Descriptor: | 3-benzyl-4-methyl-2-oxo-2H-1-benzopyran-7-yl methanesulfonate, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Buchman, C.D, Hurley, T.D. | Deposit date: | 2016-08-02 | Release date: | 2017-03-08 | Last modified: | 2019-12-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives. J. Med. Chem., 60, 2017
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5L3A
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![BU of 5l3a by Molmil](/molmil-images/mine/5l3a) | Fragment-based discovery of 6-arylindazole JAK inhibitors | Descriptor: | Tyrosine-protein kinase JAK2, ~{N}-(1~{H}-indazol-4-yl)methanesulfonamide | Authors: | Soerensen, M.D, Dack, K.N, Greve, D.R, Ritzen, A. | Deposit date: | 2016-04-06 | Release date: | 2016-04-27 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Fragment-Based Discovery of 6-Arylindazole JAK Inhibitors. Acs Med.Chem.Lett., 7, 2016
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7TUW
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![BU of 7tuw by Molmil](/molmil-images/mine/7tuw) | LH2-LH3 antenna in anti parallel configuration embedded in a nanodisc | Descriptor: | BACTERIOCHLOROPHYLL A, LYCOPENE, Light-harvesting protein B-800/850 alpha chain, ... | Authors: | Toporik, H, Harris, D, Schlau-Cohen, G.S, Mazor, Y. | Deposit date: | 2022-02-03 | Release date: | 2023-02-15 | Last modified: | 2024-06-12 | Method: | ELECTRON MICROSCOPY (8.2 Å) | Cite: | Elucidating interprotein energy transfer dynamics within the antenna network from purple bacteria. Proc.Natl.Acad.Sci.USA, 120, 2023
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5G2V
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![BU of 5g2v by Molmil](/molmil-images/mine/5g2v) | Structure of BT4656 in complex with its substrate D-Glucosamine-2-N, 6-O-disulfate. | Descriptor: | 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, CALCIUM ION, N-ACETYLGLUCOSAMINE-6-SULFATASE, ... | Authors: | Cartmell, A, Lowe, E.C, Basle, A, Crouch, L.I, Czjzek, M, Turnbull, J, Henrissat, B, Terrapon, N, Thomas, S, Murray, H, Firbank, S.J, Bolam, D.N. | Deposit date: | 2016-04-14 | Release date: | 2017-05-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | How members of the human gut microbiota overcome the sulfation problem posed by glycosaminoglycans. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8J9Q
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![BU of 8j9q by Molmil](/molmil-images/mine/8j9q) | Crystal structure of UBR box of UBR4 apo | Descriptor: | E3 ubiquitin-protein ligase UBR4, ZINC ION | Authors: | Jeong, D.-E, KIm, S.-J, Shin, H.-C. | Deposit date: | 2023-05-04 | Release date: | 2023-12-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Insights into the recognition mechanism in the UBR box of UBR4 for its specific substrates. Commun Biol, 6, 2023
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8ASJ
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![BU of 8asj by Molmil](/molmil-images/mine/8asj) | Four subunit cytochrome b-c1 complex from Rhodobacter sphaeroides in native nanodiscs - focussed refinement in the b-c conformation | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Cytochrome b, Cytochrome b-c1 subunit IV, ... | Authors: | Swainsbury, D.J.K, Hawkings, F.R, Martin, E.C, Musial, S, Salisbury, J.H, Jackson, P.J, Farmer, D.A, Johnson, M.P, Siebert, C.A, Hitchcock, A, Hunter, C.N. | Deposit date: | 2022-08-19 | Release date: | 2023-03-15 | Last modified: | 2023-03-22 | Method: | ELECTRON MICROSCOPY (3.75 Å) | Cite: | Cryo-EM structure of the four-subunit Rhodobacter sphaeroides cytochrome bc 1 complex in styrene maleic acid nanodiscs. Proc.Natl.Acad.Sci.USA, 120, 2023
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8ASI
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![BU of 8asi by Molmil](/molmil-images/mine/8asi) | Four subunit cytochrome b-c1 complex from Rhodobacter sphaeroides in native nanodiscs - consensus refinement in the b-b conformation | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Cytochrome b, Cytochrome b-c1 subunit IV, ... | Authors: | Swainsbury, D.J.K, Hawkings, F.R, Martin, E.C, Musial, S, Salisbury, J.H, Jackson, P.J, Farmer, D.A, Johnson, M.P, Siebert, C.A, Hitchcock, A, Hunter, C.N. | Deposit date: | 2022-08-19 | Release date: | 2023-03-15 | Last modified: | 2023-03-22 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Cryo-EM structure of the four-subunit Rhodobacter sphaeroides cytochrome bc 1 complex in styrene maleic acid nanodiscs. Proc.Natl.Acad.Sci.USA, 120, 2023
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