6HVK
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![BU of 6hvk by Molmil](/molmil-images/mine/6hvk) | Pepducin UT-Pep2 a biased allosteric agonist of Urotensin-II receptor | Descriptor: | Urotensin-2 receptor | Authors: | Carotenuto, A, Hoang, T.A, Nassour, H, Martin, R.D, Billard, E, Myriam, L, Novellino, E, Tanny, J.C, Fournier, A, Hebert, T.E, Chatenet, D. | Deposit date: | 2018-10-11 | Release date: | 2019-10-30 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Lipidated peptides derived from intracellular loops 2 and 3 of the urotensin II receptor act as biased allosteric ligands. J.Biol.Chem., 297, 2021
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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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6ZVR
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![BU of 6zvr by Molmil](/molmil-images/mine/6zvr) | C11 symmetry: Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. | Descriptor: | Vipp1 | Authors: | Liu, J.W, Tassinari, M, Souza, D.P, Naskar, S, Noel, J.K, Bohuszewicz, O, Buck, M, Williams, T.A, Baum, B, Low, H.H. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (8.2 Å) | Cite: | Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. Cell, 184, 2021
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8ACD
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![BU of 8acd by Molmil](/molmil-images/mine/8acd) | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S | Descriptor: | (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | Authors: | Strater, N, Muller, C.E, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | Deposit date: | 2022-07-05 | Release date: | 2022-09-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity. J.Med.Chem., 65, 2022
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6ZW4
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![BU of 6zw4 by Molmil](/molmil-images/mine/6zw4) | C14 symmetry: Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. | Descriptor: | vipp1 | Authors: | Liu, J.W, Tassinari, M, Souza, D.P, Naskar, S, Noel, J.K, Bohuszewicz, O, Buck, M, Williams, T.A, Baum, B, Low, H.H. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (6.5 Å) | Cite: | Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. Cell, 184, 2021
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8GF3
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![BU of 8gf3 by Molmil](/molmil-images/mine/8gf3) | Crystallographic structure from BlMan5_7 | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GH5 Mannanase, ... | Authors: | Briganti, L, Araujo, E.A, Polikarpov, I. | Deposit date: | 2023-03-07 | Release date: | 2024-04-17 | Last modified: | 2024-07-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Unravelling biochemical and structural features of Bacillus licheniformis GH5 mannanase using site-directed mutagenesis and high-resolution protein crystallography studies. Int.J.Biol.Macromol., 274, 2024
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6XON
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![BU of 6xon by Molmil](/molmil-images/mine/6xon) | DCN1 bound to inhibitor 9 | Descriptor: | (2S)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(dimethylamino)-2-methylbutanamide, Lysozyme DCN1-like protein 1 chimera | Authors: | Stuckey, J.A. | Deposit date: | 2020-07-07 | Release date: | 2021-06-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Selective inhibition of cullin 3 neddylation through covalent targeting DCN1 protects mice from acetaminophen-induced liver toxicity. Nat Commun, 12, 2021
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8G5B
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![BU of 8g5b by Molmil](/molmil-images/mine/8g5b) | |
6ZW5
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![BU of 6zw5 by Molmil](/molmil-images/mine/6zw5) | C15 symmetry: Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. | Descriptor: | vipp1 | Authors: | Liu, J.W, Tassinari, M, Souza, D.P, Naskar, S, Noel, J.K, Bohuszewicz, O, Buck, M, Williams, T.A, Baum, B, Low, H.H. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (7 Å) | Cite: | Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. Cell, 184, 2021
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8U1E
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![BU of 8u1e by Molmil](/molmil-images/mine/8u1e) | |
6ZVS
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![BU of 6zvs by Molmil](/molmil-images/mine/6zvs) | C12 symmetry: Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. | Descriptor: | Vipp1 | Authors: | Liu, J, Tassinari, M, Souza, D.P, Naskar, S, Noel, J.K, Bohuszewicz, O, Buck, M, Williams, T.A, Baum, B, Low, H.H. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2022-05-04 | Method: | ELECTRON MICROSCOPY (7.2 Å) | Cite: | Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. Cell, 184, 2021
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6I4A
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![BU of 6i4a by Molmil](/molmil-images/mine/6i4a) | Structure of P. aeruginosa LpxC with compound 18d: (2R)-N-Hydroxy-4-(6-((1-(hydroxymethyl)cyclopropyl)buta-1,3-diyn-1-yl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-2-methyl-2-(methylsulfonyl)butanamide | Descriptor: | (2~{R})-4-[6-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | Authors: | Surivet, J.-P, Panchaud, P, Specklin, J.-L, Diethelm, S, Blumstein, A.-C, Gauvin, J.-C, Jacob, L, Masse, F, Mathieu, G, Mirre, A, Schmitt, C, Enderlin-Paput, M, Lange, R, Bur, D, Tidten-Luksch, N, Gnerre, C, Seeland, S, Hermann, C, Locher, H.H, Seiler, P, Mac Sweeney, A, Hubschwerlen, C, Ritz, D, Rueedi, G. | Deposit date: | 2018-11-09 | Release date: | 2019-12-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.251 Å) | Cite: | Discovery of Novel Inhibitors of LpxC Displaying Potent in Vitro Activity against Gram-Negative Bacteria. J.Med.Chem., 63, 2020
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4R3H
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![BU of 4r3h by Molmil](/molmil-images/mine/4r3h) | The crystal structure of an apo RNA binding protein | Descriptor: | SULFATE ION, UNKNOWN ATOM OR ION, YTH domain-containing protein 1 | Authors: | Xu, C, Liu, K, Tempel, W, Li, Y, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Min, J, Structural Genomics Consortium (SGC) | Deposit date: | 2014-08-15 | Release date: | 2014-09-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for selective binding of m(6)A RNA by the YTHDC1 YTH domain. Nat.Chem.Biol., 10, 2014
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5JQX
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![BU of 5jqx by Molmil](/molmil-images/mine/5jqx) | Crystal structure of glucosyl-3-phosphoglycerate synthase from Mycobacterium tuberculosis in complex with phosphoglyceric acid (PGA) - GpgS*PGA | Descriptor: | 3-PHOSPHOGLYCERIC ACID, Glucosyl-3-phosphoglycerate synthase | Authors: | Albesa-Jove, D, Sancho-Vaello, E, Rodrigo-Unzueta, A, Comino, N, Carreras-Gonzalez, A, Arrasate, P, Urresti, S, Guerin, M.E. | Deposit date: | 2016-05-05 | Release date: | 2017-05-24 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.82 Å) | Cite: | Structural Snapshots and Loop Dynamics along the Catalytic Cycle of Glycosyltransferase GpgS. Structure, 25, 2017
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6ZVT
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![BU of 6zvt by Molmil](/molmil-images/mine/6zvt) | C13 symmetry: Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. | Descriptor: | Vipp1 | Authors: | Liu, J.W, Tassinari, M, Souza, D.P, Naskar, S, Noel, J.K, Bohuszewicz, O, Buck, M, Williams, T.A, Baum, B, Low, H.H. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (7 Å) | Cite: | Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. Cell, 184, 2021
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6S6H
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![BU of 6s6h by Molmil](/molmil-images/mine/6s6h) | Crystal structure of the DNA binding domain of the chromosome-partitioning protein ParB complexed to the centromeric parS site | Descriptor: | Chromosome-partitioning protein ParB, DNA (5'-D(*GP*AP*TP*GP*TP*TP*TP*CP*AP*CP*GP*TP*GP*AP*AP*AP*CP*AP*TP*C)-3'), GLYCEROL | Authors: | Jalal, A.S.B, Tran, N.T, Stevenson, C.E.M, Tan, E.X, Lawson, D.M, Le, T.B.K. | Deposit date: | 2019-07-03 | Release date: | 2020-07-15 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Diversification of DNA-Binding Specificity by Permissive and Specificity-Switching Mutations in the ParB/Noc Protein Family. Cell Rep, 32, 2020
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4R3W
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![BU of 4r3w by Molmil](/molmil-images/mine/4r3w) | Crystal Structure Analysis of the 1,2,3-tricarboxylate benzoic acid bound to sp-ASADH-2'5'-ADP complex | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-2'-5'-DIPHOSPHATE, ... | Authors: | Pavlovsky, A.G, Viola, R.E. | Deposit date: | 2014-08-18 | Release date: | 2014-12-10 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway. Acta Crystallogr.,Sect.D, 70, 2014
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6ZW6
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![BU of 6zw6 by Molmil](/molmil-images/mine/6zw6) | C16 symmetry: Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. | Descriptor: | vipp1 | Authors: | Liu, J, Tassinari, M, Souza, D.P, Naskar, S, Noel, J.K, Bohuszewicz, O, Buck, M, Williams, T.A, Baum, B, Low, H.H. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2022-05-04 | Method: | ELECTRON MICROSCOPY (7.4 Å) | Cite: | Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. Cell, 184, 2021
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4R4E
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![BU of 4r4e by Molmil](/molmil-images/mine/4r4e) | Structure of GlnR-DNA complex | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, DNA (5'-D(*AP*TP*TP*CP*TP*GP*AP*CP*A)-3'), DNA (5'-D(*TP*GP*TP*CP*AP*GP*TP*A)-3'), ... | Authors: | Schumacher, M.A. | Deposit date: | 2014-08-19 | Release date: | 2015-03-04 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | Structures of regulatory machinery reveal novel molecular mechanisms controlling B. subtilis nitrogen homeostasis. Genes Dev., 29, 2015
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6RH7
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![BU of 6rh7 by Molmil](/molmil-images/mine/6rh7) | Revisiting pH-gated conformational switch. Complex HK853 mutant H260A -RR468 mutant D53A pH 7.5 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Response regulator, SULFATE ION, ... | Authors: | Mideros-Mora, C, Casino, P, Marina, A. | Deposit date: | 2019-04-18 | Release date: | 2020-02-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Revisiting the pH-gated conformational switch on the activities of HisKA-family histidine kinases. Nat Commun, 11, 2020
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6ZW7
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![BU of 6zw7 by Molmil](/molmil-images/mine/6zw7) | C17 symmetry: Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. | Descriptor: | vipp1 | Authors: | Liu, J, Tassinari, M, Souza, D.P, Naskar, S, Noel, J.K, Bohuszewicz, O, Buck, M, Williams, T.A, Baum, B, Low, H.H. | Deposit date: | 2020-07-27 | Release date: | 2021-08-04 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (9.4 Å) | Cite: | Bacterial Vipp1 and PspA are members of the ancient ESCRT-III membrane-remodeling superfamily. Cell, 184, 2021
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5JSR
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![BU of 5jsr by Molmil](/molmil-images/mine/5jsr) | |
6XAY
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![BU of 6xay by Molmil](/molmil-images/mine/6xay) | Structure of a fragment of human fibronectin containing the 10th, 11th and 12th type III domains | Descriptor: | Fibronectin, GLYCEROL | Authors: | Mou, T.C, Nepomuceno, P.A, Sprang, S.R, Briknarova, K. | Deposit date: | 2020-06-05 | Release date: | 2021-06-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Fragment of human fibronectin containing the 10th, 11th and 12th type III domains To Be Published
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5KBK
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![BU of 5kbk by Molmil](/molmil-images/mine/5kbk) | Candida Albicans Superoxide Dismutase 5 (SOD5), E110A Mutant | Descriptor: | COPPER (I) ION, Cell surface Cu-only superoxide dismutase 5, SULFATE ION | Authors: | Galaleldeen, A, Peterson, R.L, Villarreal, J, Taylor, A.B, Hart, P.J. | Deposit date: | 2016-06-03 | Release date: | 2016-08-24 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.411 Å) | Cite: | The Phylogeny and Active Site Design of Eukaryotic Copper-only Superoxide Dismutases. J.Biol.Chem., 291, 2016
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4RG0
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![BU of 4rg0 by Molmil](/molmil-images/mine/4rg0) | Crystal structure of BTK kinase domain complexed with 2-[8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-2-methyl-propanenitrile | Descriptor: | 2-{8-fluoro-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl}-2-methylpropanenitrile, Tyrosine-protein kinase BTK | Authors: | Kuglstatter, A, Wong, A. | Deposit date: | 2014-09-29 | Release date: | 2014-12-24 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold. Bioorg.Med.Chem.Lett., 25, 2015
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