7PI4
 
 | | FAK Protac GSK215 in complex with FAK and pVHL:ElonginC:ElonginB | | Descriptor: | (2S,4R)-4-hydroxy-1-((S)-2-(2-(4-(3-methoxy-4-((4-((2-(methylcarbamoyl)phenyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)phenyl)piperazin-1-yl)acetamido)-3,3-dimethylbutanoyl)-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, CALCIUM ION, ... | | Authors: | Chung, C. | | Deposit date: | 2021-08-19 | | Release date: | 2021-09-29 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Discovery and Characterisation of Highly Cooperative FAK-Degrading PROTACs.
Angew.Chem.Int.Ed.Engl., 60, 2021
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7ZN6
 | | Crystal structure of laccase-like multicopper oxidase (LMCO) from Thermothelomyces thermophilus | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Kosinas, C, Dimarogona, M, Zerva, A, Topakas, E. | | Deposit date: | 2022-04-20 | | Release date: | 2023-06-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-function studies of a novel laccase-like multicopper oxidase from Thermothelomyces thermophila provide insights into its biological role.
Acta Crystallogr D Struct Biol, 79, 2023
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7K3I
 | | Cellular retinol-binding protein 2 (CRBP2) in complex with 2-lauroylglycerol | | Descriptor: | 1,3-dihydroxypropan-2-yl dodecanoate, Retinol-binding protein 2 | | Authors: | Adams, C, Silvaroli, J.A, Banarjee, S, Golczak, M. | | Deposit date: | 2020-09-11 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands.
J.Lipid Res., 62, 2021
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6P0M
 | | Crystal structure of GDP-bound human RalA in a covalent complex with aryl sulfonyl fluoride compounds. | | Descriptor: | 4-[(3-chloropyridin-2-yl)sulfamoyl]benzene-1-sulfonic acid, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Ghozayel, M.K, Xu, D, Meroueh, S.O. | | Deposit date: | 2019-05-17 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020
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6EDW
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8PT8
 | | JNK1 covalently bound to RU135 cyclohexenone based inhibitor | | Descriptor: | GLYCEROL, Mitogen-activated protein kinase 8, methyl (1R,3R)-1-methyl-3-[[3-[[3-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methylcarbamoyl]-4-oxidanylidene-cyclohexane-1-carboxylate | | Authors: | Sok, P, Poti, A, Remenyi, A. | | Deposit date: | 2023-07-13 | | Release date: | 2024-07-24 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Tunable c-Jun N-terminal kinase (JNK) inhibitors that target a specific cysteine by a reversible covalent bond
To Be Published
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5TG2
 | | 1.75 A resolution structure of Norovirus 3CL protease in complex with the a n-pentyl substituted macrocyclic inhibitor (17-mer) | | Descriptor: | (4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione, 3C-LIKE PROTEASE | | Authors: | Lovell, S, Battaile, K.P, Mehzabeen, N, Damalanka, V.C, Kim, Y, Kankanamalage, A.C.G, Chang, K.-O, Groutas, W.C. | | Deposit date: | 2016-09-27 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Design, synthesis, and evaluation of a novel series of macrocyclic inhibitors of norovirus 3CL protease.
Eur J Med Chem, 127, 2016
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7JVY
 | | Cellular retinol-binding protein 2 (CRBP2) in complex with 2-arachidonylglyceryl ether | | Descriptor: | 2-{[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl]oxy}propane-1,3-diol, Retinol-binding protein 2 | | Authors: | Silvaroli, J.A, Banarjee, S, Golczak, M. | | Deposit date: | 2020-08-24 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands.
J.Lipid Res., 62, 2021
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6P08
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7POS
 | | PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide | | Descriptor: | 5-(3,6-dihydro-2~{H}-pyran-4-yl)-2-methoxy-~{N}-[5-[3-(4-propan-2-ylpiperazin-1-yl)prop-1-ynyl]pyridin-3-yl]pyridine-3-sulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Rowland, P, Convery, M. | | Deposit date: | 2021-09-09 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.493 Å) | | Cite: | Discovery of GSK251: A Highly Potent, Highly Selective, Orally Bioavailable Inhibitor of PI3K delta with a Novel Binding Mode.
J.Med.Chem., 64, 2021
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6AUC
 | | Artificial metalloproteins containing a Co4O4 active site - 2xm-Sav | | Descriptor: | N-biotin-C-Co4(mu3-O)4(Py)4(H2O)4-beta-alanine, Streptavidin | | Authors: | Olshansky, L, Vallapurackal, J, Huerta-Lavorie, R, Tilley, T.D, Borovik, A.S. | | Deposit date: | 2017-08-31 | | Release date: | 2018-02-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Artificial Metalloproteins Containing Co
J. Am. Chem. Soc., 140, 2018
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8PTV
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6P0F
 | | N-terminal domain of Thermococcus Gammatolerans McrB | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AMMONIUM ION, GTPase subunit of restriction endonuclease, ... | | Authors: | Hosford, C.J, Chappie, J.S. | | Deposit date: | 2019-05-17 | | Release date: | 2019-12-18 | | Last modified: | 2020-01-29 | | Method: | X-RAY DIFFRACTION (1.683 Å) | | Cite: | The structure of theThermococcus gammatoleransMcrB N-terminal domain reveals a new mode of substrate recognition and specificity among McrB homologs.
J.Biol.Chem., 295, 2020
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7PNR
 | | Human Angiogenin mutant-S28AT36AS37A | | Descriptor: | Angiogenin | | Authors: | Papaioannou, O.S.E, Leonidas, D.D. | | Deposit date: | 2021-09-07 | | Release date: | 2021-09-29 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Biochemical Characterization of the Human Angiogenin-Proliferating Cell Nuclear Antigen Interaction.
Biochemistry, 62, 2023
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6EEN
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8PH1
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 3708 | | Descriptor: | 7-[(1~{S})-1-[(5~{R})-5-[(2~{R})-3-azanyl-2-methyl-propyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-(1~{H}-pyrazol-4-yl)-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | | Deposit date: | 2023-06-18 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 3708
To Be Published
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8PGI
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 2984 | | Descriptor: | 7-[(1~{S})-1-[5-[(3-azanyl-3-methyl-azetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, ZINC ION | | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | | Deposit date: | 2023-06-18 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2984
To Be Published
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7JXU
 | | Structure of monobody 32 human MLKL pseudokinase domain complex | | Descriptor: | 1,2-ETHANEDIOL, Mixed lineage kinase domain-like protein, Monobody 32 | | Authors: | Meng, Y, Garnish, S.E, Koide, A, Koide, S, Czabotar, P.E, Murphy, J.M. | | Deposit date: | 2020-08-28 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Conformational interconversion of MLKL and disengagement from RIPK3 precede cell death by necroptosis.
Nat Commun, 12, 2021
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6P0Y
 | | Cryptosporidium parvum pyruvate kinase in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Schormann, N, Chattopadhyay, D. | | Deposit date: | 2019-05-17 | | Release date: | 2019-08-21 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | An overview of structure, function, and regulation of pyruvate kinases.
Protein Sci., 28, 2019
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7PHX
 | | Tsetse thrombin inhibitor in complex with human alpha-thrombin - acid-stable sulfotyrosine analogue | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Pereira, P.J.B, Ripoll-Rozada, J, Calisto, B.M. | | Deposit date: | 2021-08-18 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis and evaluation of peptidic thrombin inhibitors bearing acid-stable sulfotyrosine analogues.
Chem.Commun.(Camb.), 57, 2021
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6AUS
 | | Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(3-(methylamino)propyl)benzonitrile | | Descriptor: | 3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2017-09-01 | | Release date: | 2018-07-11 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
J. Med. Chem., 60, 2017
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6IBR
 | | Crystal structure of human alpha-galactosidase A in complex with alpha-galactose configured cyclophellitol epoxide LWA481 | | Descriptor: | (2~{R},3~{S},4~{S},5~{R},6~{S})-5-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Rowland, R.J, Wu, L, Davies, G.J. | | Deposit date: | 2018-11-30 | | Release date: | 2019-10-09 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Alpha-d-Gal-cyclophellitol cyclosulfamidate is a Michaelis complex analog that stabilizes therapeutic lysosomal alpha-galactosidase A in Fabry disease
Chem Sci, 2019
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8PGJ
 | | Crystal structure of the metallo-beta-lactamase VIM1 with 2985 | | Descriptor: | 7-[(1~{S})-1-[5-[(3-azanylazetidin-1-yl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid, Beta-lactamase VIM-1, DIMETHYL SULFOXIDE, ... | | Authors: | Calvopina, K, Brem, J, Farley, A.J.M, Allen, M.D, Schofield, C.J. | | Deposit date: | 2023-06-18 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Crystal structure of the metallo-beta-lactamase VIM1 with 2985
To Be Published
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7JZ5
 | | Cellular retinol-binding protein 2 (CRBP2) in complex with 1-arachodonoyl-1-thio-glycerol | | Descriptor: | Retinol-binding protein 2, S-[(2R)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenethioate | | Authors: | Silvaroli, J.A, Banarjee, S, Golczak, M. | | Deposit date: | 2020-09-01 | | Release date: | 2021-03-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.567 Å) | | Cite: | Molecular basis for the interaction of cellular retinol binding protein 2 (CRBP2) with nonretinoid ligands.
J.Lipid Res., 62, 2021
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6P0J
 | | Crystal structure of GDP-bound human RalA | | Descriptor: | CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, Ras-related protein Ral-A | | Authors: | Bum-Erdene, K, Gonzalez-Gutierrez, G, Liu, D, Meroueh, S.O. | | Deposit date: | 2019-05-17 | | Release date: | 2020-03-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Small-molecule covalent bond formation at tyrosine creates a binding site and inhibits activation of Ral GTPases.
Proc.Natl.Acad.Sci.USA, 117, 2020
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