6MDC
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![BU of 6mdc by Molmil](/molmil-images/mine/6mdc) | Non-receptor Protein Tyrosine Phosphatase SHP2 in Complex with Allosteric Inhibitor Pyrazolo-pyrimidinone 1 SHP389 | Descriptor: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, PHOSPHATE ION, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Fodor, M, Stams, T. | Deposit date: | 2018-09-04 | Release date: | 2019-02-13 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors. J. Med. Chem., 62, 2019
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4ZGE
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![BU of 4zge by Molmil](/molmil-images/mine/4zge) | Double Mutant H80W/H81W of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | Deposit date: | 2015-04-22 | Release date: | 2015-07-01 | Last modified: | 2015-07-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1. J.Biol.Inorg.Chem., 20, 2015
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4ZGJ
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![BU of 4zgj by Molmil](/molmil-images/mine/4zgj) | Double Mutant H80A/H81A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | Deposit date: | 2015-04-23 | Release date: | 2015-07-01 | Last modified: | 2015-07-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1. J.Biol.Inorg.Chem., 20, 2015
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4ZGD
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![BU of 4zgd by Molmil](/molmil-images/mine/4zgd) | Mutant R157A of Fe-Type Nitrile Hydratase from Comamonas testosteroni Ni1 | Descriptor: | FE (III) ION, Nitrile hydratase alpha subunit, Nitrile hydratase beta subunit | Authors: | Wu, R, Martinez, S, Holz, R, Liu, D. | Deposit date: | 2015-04-22 | Release date: | 2015-07-01 | Last modified: | 2015-07-08 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Analyzing the catalytic role of active site residues in the Fe-type nitrile hydratase from Comamonas testosteroni Ni1. J.Biol.Inorg.Chem., 20, 2015
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5VE6
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![BU of 5ve6 by Molmil](/molmil-images/mine/5ve6) | Crystal structure of Sugen kinase 223 | Descriptor: | Tyrosine-protein kinase SgK223 | Authors: | Patel, O, Lucet, I, Panjikar, S. | Deposit date: | 2017-04-03 | Release date: | 2017-10-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.953 Å) | Cite: | Structure of SgK223 pseudokinase reveals novel mechanisms of homotypic and heterotypic association. Nat Commun, 8, 2017
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6TIK
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![BU of 6tik by Molmil](/molmil-images/mine/6tik) | Hepatitis B virus core shell--virus-like particle with NadA epitope | Descriptor: | Capsid protein,Putative adhesin/invasin,Capsid protein,Factor H-binding protein | Authors: | Roseman, A.M, Colllins, R.F, Derrick, J.P. | Deposit date: | 2019-11-22 | Release date: | 2020-04-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | An assessment of the use of Hepatitis B Virus core protein virus-like particles to display heterologous antigens from Neisseria meningitidis. Vaccine, 38, 2020
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3UW4
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![BU of 3uw4 by Molmil](/molmil-images/mine/3uw4) | Crystal structure of cIAP1 BIR3 bound to GDC0152 | Descriptor: | Baculoviral IAP repeat-containing protein 2, Baculoviral IAP repeat-containing protein 4, GDC0152, ... | Authors: | Maurer, B, Hymowitz, S. | Deposit date: | 2011-11-30 | Release date: | 2012-02-22 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152). J.Med.Chem., 55, 2012
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3UW5
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![BU of 3uw5 by Molmil](/molmil-images/mine/3uw5) | Crystal structure of the BIR domain of MLIAP bound to GDC0152 | Descriptor: | Baculoviral IAP repeat-containing protein 7, Baculoviral IAP repeat-containing protein 4, GDC-0152, ... | Authors: | Maurer, B, Hymowitz, S.G. | Deposit date: | 2011-11-30 | Release date: | 2012-02-22 | Last modified: | 2017-08-02 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of a Potent Small-Molecule Antagonist of Inhibitor of Apoptosis (IAP) Proteins and Clinical Candidate for the Treatment of Cancer (GDC-0152). J.Med.Chem., 55, 2012
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5KMZ
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4AIP
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![BU of 4aip by Molmil](/molmil-images/mine/4aip) | The FrpB iron transporter from Neisseria meningitidis (F3-3 variant) | Descriptor: | 3,6,9,12,15-PENTAOXATRICOSAN-1-OL, FE-REGULATED PROTEIN B, GLUTAMIC ACID | Authors: | Saleem, M, Prince, S.M, Derrick, J.P. | Deposit date: | 2012-02-11 | Release date: | 2013-01-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Use of a Molecular Decoy to Segregate Transport from Antigenicity in the Frpb Iron Transporter from Neisseria Meningitidis Plos One, 8, 2013
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4AIQ
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5GSA
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![BU of 5gsa by Molmil](/molmil-images/mine/5gsa) | EED in complex with an allosteric PRC2 inhibitor | Descriptor: | Histone-lysine N-methyltransferase EZH2, N-(furan-2-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, Polycomb protein EED | Authors: | Zhao, K, Zhao, M, Luo, X, Zhang, H. | Deposit date: | 2016-08-15 | Release date: | 2017-02-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | An allosteric PRC2 inhibitor targeting the H3K27me3 binding pocket of Nat. Chem. Biol., 13, 2017
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4B7O
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6BCS
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![BU of 6bcs by Molmil](/molmil-images/mine/6bcs) | LilrB2 D1D2 domains complexed with benzamidine | Descriptor: | BENZAMIDINE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Cao, Q, Sawaya, M.R, Eisenberg, D.S. | Deposit date: | 2017-10-20 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibiting amyloid-beta cytotoxicity through its interaction with the cell surface receptor LilrB2 by structure-based design. Nat Chem, 10, 2018
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7JVM
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![BU of 7jvm by Molmil](/molmil-images/mine/7jvm) | |
7JVN
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7LHZ
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![BU of 7lhz by Molmil](/molmil-images/mine/7lhz) | K. pneumoniae Topoisomerase IV (ParE-ParC) in complex with DNA and (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid (compound 25) | Descriptor: | (3S)-10-[(3R)-3-(1-aminocyclopropyl)pyrrolidin-1-yl]-9-fluoro-3-methyl-5-oxo-2,3-dihydro-5H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*AP*TP*CP*AP*TP*AP*CP*AP*AP*CP*GP*TP*AP*A)-3'), ... | Authors: | Noeske, J, Shu, W, Bellamacina, C. | Deposit date: | 2021-01-26 | Release date: | 2021-05-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Discovery and Optimization of DNA Gyrase and Topoisomerase IV Inhibitors with Potent Activity against Fluoroquinolone-Resistant Gram-Positive Bacteria. J.Med.Chem., 64, 2021
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8GQE
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![BU of 8gqe by Molmil](/molmil-images/mine/8gqe) | Crystal structure of the W285A mutant of UVR8 in complex with RUP2 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Ultraviolet-B receptor UVR8, WD repeat-containing protein RUP2 | Authors: | Wang, Y.D, Wang, L.X, Guan, Z.Y, chang, H.F, Yin, P. | Deposit date: | 2022-08-30 | Release date: | 2022-09-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | RUP2 facilitates UVR8 redimerization via two interfaces. Plant Commun., 4, 2023
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6QBL
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6QBK
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7T72
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![BU of 7t72 by Molmil](/molmil-images/mine/7t72) | Epitope-based selection of SARS-CoV-2 neutralizing antibodies from convalescent patients | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody heavy chain, Antibody light chain, ... | Authors: | Langley, D.B, Christ, D, Rouet, R. | Deposit date: | 2021-12-14 | Release date: | 2022-12-21 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (3.177 Å) | Cite: | Broadly neutralizing SARS-CoV-2 antibodies through epitope-based selection from convalescent patients. Nat Commun, 14, 2023
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7T5O
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![BU of 7t5o by Molmil](/molmil-images/mine/7t5o) | VFLIP Spike Trimer with GAR03 | Descriptor: | GAR03 Fab heavy chain, GAR03 Fab light chain, Spike glycoprotein | Authors: | Sobti, M, Stewart, A.G, Rouet, R, Langley, D.B. | Deposit date: | 2021-12-12 | Release date: | 2023-01-25 | Last modified: | 2023-08-09 | Method: | ELECTRON MICROSCOPY (3.39 Å) | Cite: | Broadly neutralizing SARS-CoV-2 antibodies through epitope-based selection from convalescent patients. Nat Commun, 14, 2023
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8JBQ
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8JC7
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![BU of 8jc7 by Molmil](/molmil-images/mine/8jc7) | Cryo-EM structure of Vibrio campbellii alpha-hemolysin | Descriptor: | CALCIUM ION, Hemolysin, POTASSIUM ION | Authors: | Wang, C.H, Yeh, M.K, Ho, M.C, Lin, S.M. | Deposit date: | 2023-05-10 | Release date: | 2023-09-27 | Last modified: | 2023-10-04 | Method: | ELECTRON MICROSCOPY (2.06 Å) | Cite: | Structural basis for calcium-stimulating pore formation of Vibrio alpha-hemolysin. Nat Commun, 14, 2023
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8H2D
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![BU of 8h2d by Molmil](/molmil-images/mine/8h2d) | |