8E6C
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![BU of 8e6c by Molmil](/molmil-images/mine/8e6c) | Crystal structure of MERS 3CL protease in complex with a m-fluorophenyl dimethyl sulfane inhibitor | Descriptor: | Orf1a protein, [2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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7P6Y
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![BU of 7p6y by Molmil](/molmil-images/mine/7p6y) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 5ef | Descriptor: | 4-benzoyl-N-(2-(2-(2-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)(methyl)amino)ethoxy)ethoxy)ethyl)-N-(2-oxo-2-((2-(2-(prop-2-yn-1-yloxy)ethoxy)ethyl)amino)ethyl)benzamide, Bromodomain-containing protein 4 | Authors: | Chung, C. | Deposit date: | 2021-07-18 | Release date: | 2021-10-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics. Chemistry, 27, 2021
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8E69
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![BU of 8e69 by Molmil](/molmil-images/mine/8e69) | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorodimethyl oxybenzene inhibitor | Descriptor: | (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-21 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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7TOG
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![BU of 7tog by Molmil](/molmil-images/mine/7tog) | Crystal structure of carbohydrate esterase PbeAcXE, apoenzyme | Descriptor: | SGNH hydrolase | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Jurak, E, Master, E. | Deposit date: | 2022-01-24 | Release date: | 2022-04-13 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Elucidating Sequence and Structural Determinants of Carbohydrate Esterases for Complete Deacetylation of Substituted Xylans. Molecules, 27, 2022
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8DX4
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![BU of 8dx4 by Molmil](/molmil-images/mine/8dx4) | |
5A7R
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![BU of 5a7r by Molmil](/molmil-images/mine/5a7r) | Human poly(ADP-ribose) glycohydrolase in complex with synthetic dimeric ADP-ribose | Descriptor: | BETA-MERCAPTOETHANOL, GLYCEROL, POLY(ADP-RIBOSE) GLYCOHYDROLASE, ... | Authors: | Lambrecht, M.J, Brichacek, M, Barkauskaite, E, Ariza, A, Ahel, I, Hergenrother, P.J. | Deposit date: | 2015-07-09 | Release date: | 2015-07-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Synthesis of Dimeric Adp-Ribose and its Structure with Human Poly(Adp-Ribose) Glycohydrolase. J.Am.Chem.Soc., 137, 2015
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6VGZ
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![BU of 6vgz by Molmil](/molmil-images/mine/6vgz) | 2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d | Descriptor: | N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-({[trans-4-(propan-2-yl)cyclohexyl]oxy}carbonyl)-L-leucinamide, Orf1a protein | Authors: | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-01-09 | Release date: | 2020-08-12 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
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7U6B
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8DRT
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![BU of 8drt by Molmil](/molmil-images/mine/8drt) | Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp6-nsp7 (C6) cut site sequence (form 2) | Descriptor: | 3C-like proteinase nsp5 | Authors: | Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J. | Deposit date: | 2022-07-21 | Release date: | 2022-09-21 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation. Nat Commun, 13, 2022
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6PP3
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![BU of 6pp3 by Molmil](/molmil-images/mine/6pp3) | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2019-07-05 | Release date: | 2020-04-29 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J.Med.Chem., 63, 2020
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7P6W
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![BU of 7p6w by Molmil](/molmil-images/mine/7p6w) | N-TERMINAL BROMODOMAIN OF HUMAN BRD4 WITH compound 3bg | Descriptor: | Bromodomain-containing protein 4, ethyl 2-(2-(4-azido-N-((2-(1,5-dimethyl-6-oxo-1,6-dihydropyridin-3-yl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazol-6-yl)methyl)benzamido)acetamido)acetate | Authors: | Chung, C. | Deposit date: | 2021-07-18 | Release date: | 2021-10-06 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | One-Step Synthesis of Photoaffinity Probes for Live-Cell MS-Based Proteomics. Chemistry, 27, 2021
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7P51
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![BU of 7p51 by Molmil](/molmil-images/mine/7p51) | CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE COMPLEXED WITH FRAGMENT F01 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide, ... | Authors: | Hanoulle, X, Moschidi, D. | Deposit date: | 2021-07-13 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.474 Å) | Cite: | NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment. Angew.Chem.Int.Ed.Engl., 60, 2021
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6VHN
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![BU of 6vhn by Molmil](/molmil-images/mine/6vhn) | Wild type EGFR in complex with LN2057 | Descriptor: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-01-10 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
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6VHV
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![BU of 6vhv by Molmil](/molmil-images/mine/6vhv) | Klebsiella oxytoca NpsA in complex with 3-hydroxyanthranilyl-AMSN | Descriptor: | 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine, NpsA Adenylation Domain | Authors: | Kreitler, D.F, Gulick, A.M. | Deposit date: | 2020-01-10 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Biosynthesis, Mechanism of Action, and Inhibition of the Enterotoxin Tilimycin Produced by the Opportunistic PathogenKlebsiella oxytoca. Acs Infect Dis., 6, 2020
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7TWA
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![BU of 7twa by Molmil](/molmil-images/mine/7twa) | Crystal structure of apo BesC from Streptomyces cattleya | Descriptor: | 1,3-BUTANEDIOL, 4-chloro-allylglycine synthase, ACETATE ION, ... | Authors: | Neugebauer, M.E, McBride, M.J, Boal, A.K, Chang, M.C.Y. | Deposit date: | 2022-02-07 | Release date: | 2022-04-13 | Last modified: | 2022-04-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Substrate-Triggered mu-Peroxodiiron(III) Intermediate in the 4-Chloro-l-Lysine-Fragmenting Heme-Oxygenase-like Diiron Oxidase (HDO) BesC: Substrate Dissociation from, and C4 Targeting by, the Intermediate. Biochemistry, 61, 2022
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8PF2
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![BU of 8pf2 by Molmil](/molmil-images/mine/8pf2) | |
7TOI
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![BU of 7toi by Molmil](/molmil-images/mine/7toi) | Crystal structure of carbohydrate esterase PbeAcXE, in complex with acetate | Descriptor: | ACETATE ION, SGNH hydrolase | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Jurak, E, Master, E. | Deposit date: | 2022-01-24 | Release date: | 2022-04-13 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (1.13 Å) | Cite: | Elucidating Sequence and Structural Determinants of Carbohydrate Esterases for Complete Deacetylation of Substituted Xylans. Molecules, 27, 2022
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5AA4
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![BU of 5aa4 by Molmil](/molmil-images/mine/5aa4) | Crystal structure of MltF from Pseudomonas aeruginosa in complex with cell-wall tetrapeptide | Descriptor: | MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F, [6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium | Authors: | Dominguez-Gil, T, Acebron, I, Hermoso, J.A. | Deposit date: | 2015-07-23 | Release date: | 2016-10-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Activation by Allostery in Cell-Wall Remodeling by a Modular Membrane-Bound Lytic Transglycosylase from Pseudomonas aeruginosa. Structure, 24, 2016
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7TOJ
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![BU of 7toj by Molmil](/molmil-images/mine/7toj) | Crystal structure of carbohydrate esterase CspAcXE, apoenzyme | Descriptor: | CHLORIDE ION, SGNH/GDSL hydrolase family protein | Authors: | Stogios, P.J, Skarina, T, Di Leo, R, Jurak, E, Master, E. | Deposit date: | 2022-01-24 | Release date: | 2022-04-13 | Last modified: | 2022-11-02 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Elucidating Sequence and Structural Determinants of Carbohydrate Esterases for Complete Deacetylation of Substituted Xylans. Molecules, 27, 2022
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8Q9N
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![BU of 8q9n by Molmil](/molmil-images/mine/8q9n) | Crystal Structure of the MADS-box/MEF2 Domain of MEF2D bound to dsDNA and MITR deacetylase binding motif mutant L151V. | Descriptor: | DIMETHYL SULFOXIDE, DNA MADS box, MEF2D protein, ... | Authors: | Chinellato, M, Carli, A, Perin, S, Mazzocato, Y, Biondi, B, Di Giorgio, E, Brancolini, C, Angelini, A, Cendron, L. | Deposit date: | 2023-08-20 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Folding of Class IIa HDAC Derived Peptides into alpha-helices Upon Binding to Myocyte Enhancer Factor-2 in Complex with DNA. J.Mol.Biol., 436, 2024
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6P7O
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![BU of 6p7o by Molmil](/molmil-images/mine/6p7o) | Structure of E. coli MS115-1 NucC, Apo form | Descriptor: | CHLORIDE ION, E. coli MS115-1 NucC, HEXAETHYLENE GLYCOL, ... | Authors: | Ye, Q, Lau, R.K, Berg, K.R, Corbett, K.D. | Deposit date: | 2019-06-06 | Release date: | 2019-12-25 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Structure and Mechanism of a Cyclic Trinucleotide-Activated Bacterial Endonuclease Mediating Bacteriophage Immunity. Mol.Cell, 77, 2020
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6BCH
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![BU of 6bch by Molmil](/molmil-images/mine/6bch) | I-LtrI E29D bound to cognate substrate (nicked complex) | Descriptor: | DNA (26-MER), DNA (5'-D(*GP*GP*TP*CP*TP*AP*AP*AP*CP*GP*TP*CP*GP*TP*AP*T)-3'), DNA (5'-D(*TP*AP*GP*GP*AP*GP*CP*AP*TP*TP*T)-3'), ... | Authors: | Brown, C, Zhang, K, McMurrough, T.A, Gloor, G.B, Edgell, D.R, Junop, M. | Deposit date: | 2017-10-20 | Release date: | 2018-10-24 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | I-LtrI E29D bound to cognate substrate (nicked complex) To Be Published
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6P7Q
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![BU of 6p7q by Molmil](/molmil-images/mine/6p7q) | Structure of E. coli MS115-1 NucC, 5'-pApA bound form | Descriptor: | CHLORIDE ION, E. coli MS115-1 NucC, RNA (5'-R(P*AP*A)-3') | Authors: | Ye, Q, Lau, R.K, Berg, K.R, Corbett, K.D. | Deposit date: | 2019-06-06 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Structure and Mechanism of a Cyclic Trinucleotide-Activated Bacterial Endonuclease Mediating Bacteriophage Immunity. Mol.Cell, 77, 2020
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6MYD
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![BU of 6myd by Molmil](/molmil-images/mine/6myd) | Structure of zebrafish TRAF6 in complex with STING CTT | Descriptor: | STING CTT, Transmembrane protein 173, SULFATE ION, ... | Authors: | de Oliveira Mann, C.C, Orzalli, M.H, King, D.S, Kagan, J.C, Lee, A.S.Y, Kranzusch, P.J. | Deposit date: | 2018-11-01 | Release date: | 2019-05-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.399 Å) | Cite: | Modular Architecture of the STING C-Terminal Tail Allows Interferon and NF-kappa B Signaling Adaptation. Cell Rep, 27, 2019
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6B7E
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![BU of 6b7e by Molmil](/molmil-images/mine/6b7e) | Crystal structure of E.coli Phosphopantetheine Adenylyltransferase (PPAT/CoaD) in complex with (R)-4-(5-(difluoromethyl)-1H-imidazol-1-yl)-3,3-dimethylisochroman-1-one | Descriptor: | (4R)-4-[5-(difluoromethyl)-1H-imidazol-1-yl]-3,3-dimethyl-3,4-dihydro-1H-2-benzopyran-1-one, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | Authors: | Proudfoot, A.W, Bussiere, D, Lingel, A. | Deposit date: | 2017-10-03 | Release date: | 2017-12-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.104 Å) | Cite: | High-Confidence Protein-Ligand Complex Modeling by NMR-Guided Docking Enables Early Hit Optimization. J. Am. Chem. Soc., 139, 2017
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