6PYA
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7TYU
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![BU of 7tyu by Molmil](/molmil-images/mine/7tyu) | TEAD2 bound to Compound 2 | Descriptor: | (3R)-1-[(8S)-5-(4-cyclohexylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonyl]pyrrolidine-3-carbonitrile, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4 | Authors: | Noland, C.L, Fong, R. | Deposit date: | 2022-02-14 | Release date: | 2023-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an
expanded Hippo dependent landscape in cancers To Be Published
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8DP8
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6Q12
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![BU of 6q12 by Molmil](/molmil-images/mine/6q12) | Structure of pro-Esp mutant- S66V | Descriptor: | Glutamyl endopeptidase | Authors: | Manne, K, Narayana, S.V.L. | Deposit date: | 2019-08-02 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural insights into the role of the N-terminus in the activation and function of extracellular serine protease from Staphylococcus epidermidis. Acta Crystallogr D Struct Biol, 76, 2020
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6WAU
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![BU of 6wau by Molmil](/molmil-images/mine/6wau) | Complex structure of PHF19 | Descriptor: | Histone H3.1t peptide, PHD finger protein 19, UNKNOWN ATOM OR ION | Authors: | Dong, C, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Min, J.R, Structural Genomics Consortium (SGC) | Deposit date: | 2020-03-26 | Release date: | 2020-08-26 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for histone variant H3tK27me3 recognition by PHF1 and PHF19. Elife, 9, 2020
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6PYF
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![BU of 6pyf by Molmil](/molmil-images/mine/6pyf) | Sex Hormone-binding globulin mutant E176K in complex with Estradiol | Descriptor: | CALCIUM ION, ESTRADIOL, Sex hormone-binding globulin | Authors: | Round, P.W, Wu, T.S, Das, S, Van Petegem, F. | Deposit date: | 2019-07-29 | Release date: | 2019-12-25 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Molecular interactions between sex hormone-binding globulin and nonsteroidal ligands that enhance androgen activity. J.Biol.Chem., 295, 2020
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8QKA
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![BU of 8qka by Molmil](/molmil-images/mine/8qka) | Structure of K. pneumoniae LpxH in complex with JEDI-852 | Descriptor: | 2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide, MANGANESE (II) ION, UDP-2,3-diacylglucosamine hydrolase | Authors: | Sooriyaarachchi, S, Bergfors, T, Jones, T.A, Mowbray, S.L. | Deposit date: | 2023-09-14 | Release date: | 2024-04-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Antibiotic class with potent in vivo activity targeting lipopolysaccharide synthesis in Gram-negative bacteria. Proc.Natl.Acad.Sci.USA, 121, 2024
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6NC9
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![BU of 6nc9 by Molmil](/molmil-images/mine/6nc9) | Lipid II flippase MurJ, outward-facing conformation | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Lipid II flippase MurJ, ... | Authors: | Kuk, A.C.Y, Lee, S.-Y. | Deposit date: | 2018-12-11 | Release date: | 2019-04-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Visualizing conformation transitions of the Lipid II flippase MurJ. Nat Commun, 10, 2019
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7NT3
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![BU of 7nt3 by Molmil](/molmil-images/mine/7nt3) | Crystal structure of SARS CoV2 main protease in complex with FSCU015 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | Deposit date: | 2021-03-08 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.325 Å) | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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6ULV
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![BU of 6ulv by Molmil](/molmil-images/mine/6ulv) | BRD4-BD1 in complex with the cyclic peptide 4.2_1 | Descriptor: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Bromodomain-containing protein 4, Cyclic peptide 4.2_3, ... | Authors: | Patel, K, Walshe, J.L, Walport, L.J, Mackay, J.P. | Deposit date: | 2019-10-08 | Release date: | 2020-12-02 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Cyclic peptides can engage a single binding pocket through highly divergent modes. Proc.Natl.Acad.Sci.USA, 117, 2020
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7TV2
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![BU of 7tv2 by Molmil](/molmil-images/mine/7tv2) | X-ray crystal structure of HIV-2 CA protein CTD | Descriptor: | Capsid protein p24 | Authors: | Shi, K, Aihara, H. | Deposit date: | 2022-02-03 | Release date: | 2023-05-17 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | HIV-2 Immature Particle Morphology Provides Insights into Gag Lattice Stability and Virus Maturation. J.Mol.Biol., 435, 2023
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6C4W
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7TYP
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![BU of 7typ by Molmil](/molmil-images/mine/7typ) | TEAD2 bound to GNE-7883 | Descriptor: | (8S)-5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)pyrazolo[1,5-a]pyrimidin-7(4H)-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Transcriptional enhancer factor TEF-4 | Authors: | Noland, C.L, Fong, R. | Deposit date: | 2022-02-14 | Release date: | 2023-05-03 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Novel mechanism of YAP-TEAD inhibition results in targeted chromatin remodeling and reveals an
expanded Hippo dependent landscape in cancers To Be Published
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8CM9
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![BU of 8cm9 by Molmil](/molmil-images/mine/8cm9) | Structure of human O-GlcNAc transferase in complex with UDP and tP11 | Descriptor: | PHE-MET-PRO-LYS-TYR-SER-ILE, UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit, URIDINE-5'-DIPHOSPHATE | Authors: | Meek, R.W, Davies, G.J. | Deposit date: | 2023-02-18 | Release date: | 2023-10-04 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Phage display uncovers a sequence motif that drives polypeptide binding to a conserved regulatory exosite of O-GlcNAc transferase. Proc.Natl.Acad.Sci.USA, 120, 2023
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8QNR
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![BU of 8qnr by Molmil](/molmil-images/mine/8qnr) | Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase: G413N variant in complex with L-gulono-1,4-lactone | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, L-galactono-1,4-lactone dehydrogenase, L-gulono-1,4-lactone | Authors: | Boverio, A, Mattevi, A. | Deposit date: | 2023-09-27 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of ancestral L-galactono-1,4-lactone dehydrogenase: G413N variant in complex with L-gulono-1,4-lactone To Be Published
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7TXE
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![BU of 7txe by Molmil](/molmil-images/mine/7txe) | Plasmodium falciparum Cyt c2 DSD | Descriptor: | Cytochrome c2, HEME C | Authors: | Hill, C.P, Wienkers, H.J, Whitby, F.G. | Deposit date: | 2022-02-08 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Direct tests of cytochrome c and c1 functions in the electron transport chain of malaria parasites Proc Natl Acad Sci U S A, 120, 2023
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8CB1
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![BU of 8cb1 by Molmil](/molmil-images/mine/8cb1) | Crystal structure of human lysosomal acid-alpha-glucosidase, GAA, in complex with N-PNT-DNM 15 | Descriptor: | (2R,3R,4R,5S)-2-(hydroxymethyl)-1-[5-(phenanthren-9-ylmethoxy)pentyl]piperidine-3,4,5-triol, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Sulzenbacher, G, Roig-Zamboni, V, Overkleeft, H, Artola, M. | Deposit date: | 2023-01-25 | Release date: | 2023-09-13 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Fluorescence polarisation activity-based protein profiling for the identification of deoxynojirimycin-type inhibitors selective for lysosomal retaining alpha- and beta-glucosidases. Chem Sci, 14, 2023
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7U2V
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6NJZ
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8CM7
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![BU of 8cm7 by Molmil](/molmil-images/mine/8cm7) | W-formate dehydrogenase M405A from Desulfovibrio vulgaris | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, CHLORIDE ION, ... | Authors: | Vilela-Alves, G, Mota, C, Oliveira, A.R, Manuel, R.R, Pereira, I.C, Romao, M.J. | Deposit date: | 2023-02-17 | Release date: | 2023-09-27 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.117 Å) | Cite: | An allosteric redox switch involved in oxygen protection in a CO 2 reductase. Nat.Chem.Biol., 20, 2024
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7UC3
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5C4S
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8RIY
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![BU of 8riy by Molmil](/molmil-images/mine/8riy) | Human NUDT5 with ibrutinib derivative | Descriptor: | 1-(1-methylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine, ADP-sugar pyrophosphatase | Authors: | Balikci-Akil, E, Elkins, J.M, Huber, K.V.M. | Deposit date: | 2023-12-19 | Release date: | 2024-05-01 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.288 Å) | Cite: | Unexpected Noncovalent Off-Target Activity of Clinical BTK Inhibitors Leads to Discovery of a Dual NUDT5/14 Antagonist. J.Med.Chem., 67, 2024
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8CQL
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![BU of 8cql by Molmil](/molmil-images/mine/8cql) | pVHL:EloB:EloC in complex with (2S,4R)-N-((S)-1-(5-Fluoro-2-methoxy-4-(4-methylthiazol-5-yl)phenyl)ethyl)-1-((S)-2-(1-fluorocyclopropane-1-carboxamido)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxamide (Compound 33) | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[5-fluoranyl-2-methoxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | Authors: | Casement, R, Phuong Vu, L, Ciulli, A, Gutschow, M. | Deposit date: | 2023-03-06 | Release date: | 2023-09-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Expanding the Structural Diversity at the Phenylene Core of Ligands for the von Hippel-Lindau E3 Ubiquitin Ligase: Development of Highly Potent Hypoxia-Inducible Factor-1 alpha Stabilizers. J.Med.Chem., 66, 2023
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7UCW
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![BU of 7ucw by Molmil](/molmil-images/mine/7ucw) | Structure of mouse Decr1 in complex with 2'-5' oligoadenylate | Descriptor: | Decr1 protein, [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate | Authors: | Govande, A.A, Kranzusch, P.J. | Deposit date: | 2022-03-17 | Release date: | 2023-03-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | RNase L-activating 2'-5' oligoadenylates bind ABCF1, ABCF3 and Decr-1. J.Gen.Virol., 104, 2023
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