7B3P
 
 | | Notum complex with ARUK3003775 | | Descriptor: | 1,2-ETHANEDIOL, 6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, ... | | Authors: | Zhao, Y, Jones, E.Y, Fish, P. | | Deposit date: | 2020-12-01 | | Release date: | 2021-12-08 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
J.Med.Chem., 65, 2022
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7RWJ
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7RX2
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8W0Y
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7B45
 | | Notum complex with ARUK3003934 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, ... | | Authors: | Fish, P, Jones, E.Y. | | Deposit date: | 2020-12-02 | | Release date: | 2022-01-12 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
J.Med.Chem., 65, 2022
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5LRV
 | | Structure of Cezanne/OTUD7B OTU domain bound to Lys11-linked diubiquitin | | Descriptor: | GLYCEROL, OTU domain-containing protein 7B, PHOSPHATE ION, ... | | Authors: | Mevissen, T.E.T, Kulathu, Y, Mulder, M.P.C, Geurink, P.P, Maslen, S.L, Gersch, M, Elliott, P.R, Burke, J.E, van Tol, B.D.M, Akutsu, M, El Oualid, F, Kawasaki, M, Freund, S.M.V, Ovaa, H, Komander, D. | | Deposit date: | 2016-08-22 | | Release date: | 2016-10-19 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular basis of Lys11-polyubiquitin specificity in the deubiquitinase Cezanne.
Nature, 538, 2016
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7RXH
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7RX3
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7RXG
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7B50
 | | Notum complex with ARUK3003778 | | Descriptor: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | | Authors: | Jones, E.Y, Fish, P. | | Deposit date: | 2020-12-03 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity.
J.Med.Chem., 65, 2022
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8H7E
 | | Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) at 2.0 angstrom resolution | | Descriptor: | ACETATE ION, De novo ferric enterobactin esterase Syn-F4 | | Authors: | Kurihara, K, Umezawa, K, Donnelly, A.E, Hecht, M.H, Arai, R. | | Deposit date: | 2022-10-19 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure and activity of a de novo enzyme, ferric enterobactin esterase Syn-F4.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6Z7Y
 | | Human insulin in complex with the analytical antibody OXI-005 Fab | | Descriptor: | Insulin, OXI-005 Fab Heavy chain, OXI-005 Fab Light chain | | Authors: | Johansson, E. | | Deposit date: | 2020-06-02 | | Release date: | 2020-12-30 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Insulin binding to the analytical antibody sandwich pair OXI-005 and HUI-018: Epitope mapping and binding properties.
Protein Sci., 30, 2021
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7B4X
 | | Notum complex with ARUK3002697 | | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, DIMETHYL SULFOXIDE, ... | | Authors: | Jones, E.Y, Fish, P. | | Deposit date: | 2020-12-02 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
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8W0W
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6T1F
 | | Crystal structure of the C-terminally truncated chromosome-partitioning protein ParB from Caulobacter crescentus complexed to the centromeric parS site | | Descriptor: | Chromosome-partitioning protein ParB, DNA (5'-D(*GP*GP*AP*TP*GP*TP*TP*TP*CP*AP*CP*GP*TP*GP*AP*AP*AP*CP*AP*TP*CP*C)-3') | | Authors: | Jalal, A.S.B, Pastrana, C.L, Tran, N.T, Stevenson, C.E.M, Lawson, D.M, Moreno-Herrero, F, Le, T.B.K. | | Deposit date: | 2019-10-04 | | Release date: | 2020-10-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A CTP-dependent gating mechanism enables ParB spreading on DNA.
Elife, 10, 2021
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8W0V
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8H7C
 | | Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) - Pt derivative | | Descriptor: | ACETATE ION, CHLORIDE ION, De novo ferric enterobactin esterase Syn-F4, ... | | Authors: | Kurihara, K, Umezawa, K, Donnelly, A.E, Hecht, M.H, Arai, R. | | Deposit date: | 2022-10-19 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structure and activity of a de novo enzyme, ferric enterobactin esterase Syn-F4.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8RJZ
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication) | | Descriptor: | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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8H7D
 | | Crystal structure of a de novo enzyme, ferric enterobactin esterase Syn-F4 (K4T) | | Descriptor: | ACETATE ION, De novo ferric enterobactin esterase Syn-F4 | | Authors: | Kurihara, K, Umezawa, K, Donnelly, A.E, Hecht, M.H, Arai, R. | | Deposit date: | 2022-10-19 | | Release date: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Crystal structure and activity of a de novo enzyme, ferric enterobactin esterase Syn-F4.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6SSI
 | | Structure of the pentameric ligand-gated ion channel ELIC in complex with a PAM nanobody | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ... | | Authors: | Ulens, C, Brams, M, Evans, G.L, Spurny, R, Govaerts, C, Pardon, E, Steyaert, J. | | Deposit date: | 2019-09-07 | | Release date: | 2020-02-12 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Modulation of the Erwinia ligand-gated ion channel (ELIC) and the 5-HT 3 receptor via a common vestibule site.
Elife, 9, 2020
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7S6H
 | | Human PARP1 deltaV687-E688 bound to NAD+ analog EB-47 and to a DNA double strand break. | | Descriptor: | 1,2-ETHANEDIOL, 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide, DNA (5'-D(*CP*GP*AP*CP*G)-3'), ... | | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | | Deposit date: | 2021-09-14 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery.
Mol.Cell, 82, 2022
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8OYS
 | | De novo designed TIM barrel fold TBF_24 | | Descriptor: | CHLORIDE ION, De novo designed TIM-barrel | | Authors: | Pacesa, M, Correia, B.E. | | Deposit date: | 2023-05-05 | | Release date: | 2023-10-18 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Computational design of soluble and functional membrane protein analogues.
Nature, 631, 2024
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8P1H
 | | Crystal structure of the chimera of human 14-3-3 zeta and phosphorylated cytoplasmic loop fragment of the alpha7 acetylcholine receptor | | Descriptor: | 1,2-ETHANEDIOL, AZIDE ION, BENZOIC ACID, ... | | Authors: | Boyko, K.M, Kapitonova, A.A, Tugaeva, K.V, Varfolomeeva, L.A, Lyukmanova, E.N, Sluchanko, N.N. | | Deposit date: | 2023-05-12 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure reveals canonical recognition of the phosphorylated cytoplasmic loop of human alpha7 nicotinic acetylcholine receptor by 14-3-3 protein.
Biochem.Biophys.Res.Commun., 682, 2023
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8OYV
 | | De novo designed Claudin fold CLF_4 | | Descriptor: | De novo designed soluble Claudin | | Authors: | Pacesa, M, Correia, B.E. | | Deposit date: | 2023-05-05 | | Release date: | 2023-10-18 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Computational design of soluble and functional membrane protein analogues.
Nature, 631, 2024
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8OYX
 | | De novo designed soluble GPCR-like fold GLF_18 | | Descriptor: | De novo designed soluble GPCR-like protein, PHOSPHATE ION | | Authors: | Pacesa, M, Correia, B.E. | | Deposit date: | 2023-05-05 | | Release date: | 2023-10-18 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Computational design of soluble and functional membrane protein analogues.
Nature, 631, 2024
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