6R8Q
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![BU of 6r8q by Molmil](/molmil-images/mine/6r8q) | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A BENZOTRIAZOLE FRAGMENT | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Ruza, R.R, Vecchia, L, Jones, E.Y. | Deposit date: | 2019-04-02 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen. Medchemcomm, 10, 2019
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6YV0
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![BU of 6yv0 by Molmil](/molmil-images/mine/6yv0) | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLIDINE-3-CARBOXYLIC ACID FRAGMENT 587 | Descriptor: | (3~{R})-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ruza, R.R, Hillier, J, Jones, E.Y. | Deposit date: | 2020-04-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6YUW
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![BU of 6yuw by Molmil](/molmil-images/mine/6yuw) | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 454 | Descriptor: | 1-(cyclopropylmethyl)-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Ruza, R.R, Hillier, J, Jones, E.Y. | Deposit date: | 2020-04-27 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6YV2
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![BU of 6yv2 by Molmil](/molmil-images/mine/6yv2) | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLIDINE-3-CARBOXYLIC ACID FRAGMENT 598 | Descriptor: | (3~{R})-1-phenylpyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Ruza, R.R, Hillier, J, Jones, E.Y. | Deposit date: | 2020-04-27 | Release date: | 2020-05-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6Z43
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![BU of 6z43 by Molmil](/molmil-images/mine/6z43) | Cryo-EM Structure of SARS-CoV-2 Spike : H11-D4 Nanobody Complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody, ... | Authors: | Ruza, R.R, Duyvesteyn, H.M.E, Shah, P, Carrique, L, Ren, J, Malinauskas, T, Zhou, D, Stuart, D.I, Naismith, J.H. | Deposit date: | 2020-05-22 | Release date: | 2020-06-03 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structural basis for a potent neutralising single-domain antibody that blocks SARS-CoV-2 binding to its receptor ACE2 To Be Published
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6R8R
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![BU of 6r8r by Molmil](/molmil-images/mine/6r8r) | Structure of the Wnt deacylase Notum in complex with isoquinoline 45 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Vecchia, L, Zhao, Y, Ruza, R.R, Jones, E.Y. | Deposit date: | 2019-04-02 | Release date: | 2019-05-08 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.27 Å) | Cite: | Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen. Medchemcomm, 10, 2019
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5L4H
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![BU of 5l4h by Molmil](/molmil-images/mine/5l4h) | X-ray structure of the 2-22' locally-closed mutant of GLIC in complex with 5-(2-BROMO-ETHYL)-5-ETHYL-PYRIMIDINE-2,4,6-TRIONE (brominated barbiturate) | Descriptor: | 5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione, CHLORIDE ION, DODECYL-BETA-D-MALTOSIDE, ... | Authors: | Fourati, Z, Ruza, R.R, Delarue, M. | Deposit date: | 2016-05-25 | Release date: | 2016-12-21 | Last modified: | 2017-02-15 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Barbiturates Bind in the GLIC Ion Channel Pore and Cause Inhibition by Stabilizing a Closed State. J. Biol. Chem., 292, 2017
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5L4E
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![BU of 5l4e by Molmil](/molmil-images/mine/5l4e) | X-ray structure of the 2-22' locally-closed mutant of GLIC in complex with thiopental | Descriptor: | 5-ethyl-5-[(2R)-pentan-2-yl]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione, CHLORIDE ION, DODECANE, ... | Authors: | Fourati, Z, Ruza, R.R, Delarue, M. | Deposit date: | 2016-05-25 | Release date: | 2016-12-21 | Last modified: | 2017-09-06 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Barbiturates Bind in the GLIC Ion Channel Pore and Cause Inhibition by Stabilizing a Closed State. J. Biol. Chem., 292, 2017
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5MUO
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![BU of 5muo by Molmil](/molmil-images/mine/5muo) | X-ray structure of the 2-22' locally-closed mutant of GLIC in complex with propofol | Descriptor: | 2,6-BIS(1-METHYLETHYL)PHENOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Fourati, Z, Ruza, R.R, Delarue, M. | Deposit date: | 2017-01-13 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.19 Å) | Cite: | Structural Basis for a Bimodal Allosteric Mechanism of General Anesthetic Modulation in Pentameric Ligand-Gated Ion Channels. Cell Rep, 23, 2018
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6YOR
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![BU of 6yor by Molmil](/molmil-images/mine/6yor) | Structure of the SARS-CoV-2 spike S1 protein in complex with CR3022 Fab | Descriptor: | IgG H chain, IgG L chain, Spike glycoprotein | Authors: | Huo, J, Zhao, Y, Ren, J, Zhou, D, Duyvesteyn, H.M.E, Carrique, L, Malinauskas, T, Ruza, R.R, Shah, P.N.M, Fry, E.E, Owens, R, Stuart, D.I. | Deposit date: | 2020-04-15 | Release date: | 2020-04-29 | Last modified: | 2022-04-06 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Neutralization of SARS-CoV-2 by Destruction of the Prefusion Spike. Cell Host Microbe, 28, 2020
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6YXI
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![BU of 6yxi by Molmil](/molmil-images/mine/6yxi) | Structure of Notum in complex with a 1-(3-Chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid inhibitor | Descriptor: | 1,2-ETHANEDIOL, 1-(3-chlorophenyl)-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Vecchia, L, Jones, E.Y, Ruza, R.R, Hillier, J, Zhao, Y. | Deposit date: | 2020-05-01 | Release date: | 2020-08-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6YV4
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![BU of 6yv4 by Molmil](/molmil-images/mine/6yv4) | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 686 | Descriptor: | 1,2-ETHANEDIOL, 1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Hillier, J, Ruza, R.R, Jones, E.Y. | Deposit date: | 2020-04-27 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6YUY
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![BU of 6yuy by Molmil](/molmil-images/mine/6yuy) | STRUCTURE OF THE WNT DEACYLASE NOTUM IN COMPLEX WITH A PYRROLE-3-CARBOXYLIC ACID FRAGMENT 471 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-methyl-5-(trifluoromethyl)-1~{H}-pyrrole-3-carboxylic acid, DIMETHYL SULFOXIDE, ... | Authors: | Hillier, J, Ruza, R.R, Jones, E.Y. | Deposit date: | 2020-04-27 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Screening of a Custom-Designed Acid Fragment Library Identifies 1-Phenylpyrroles and 1-Phenylpyrrolidines as Inhibitors of Notum Carboxylesterase Activity. J.Med.Chem., 63, 2020
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6Z97
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![BU of 6z97 by Molmil](/molmil-images/mine/6z97) | Structure of the prefusion SARS-CoV-2 spike glycoprotein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein,Fibritin | Authors: | Duyvesteyn, H.M.E, Ren, J, Zhao, Y, Zhou, D, Huo, J, Carrique, L, Malinauskas, T, Ruza, R.R, Shah, P.N.M, Fry, E.E, Owens, R, Stuart, D.I. | Deposit date: | 2020-06-03 | Release date: | 2020-07-01 | Last modified: | 2020-09-23 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Neutralization of SARS-CoV-2 by Destruction of the Prefusion Spike. Cell Host Microbe, 28, 2020
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5L47
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![BU of 5l47 by Molmil](/molmil-images/mine/5l47) | X-ray structure of the 2-22' locally-closed mutant of GLIC in complex with cyanoselenobarbital (seleniated barbiturate) | Descriptor: | 2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate, ACETATE ION, CHLORIDE ION, ... | Authors: | Reinholds Ruza, R, Fourati, Z, Delarue, M. | Deposit date: | 2016-05-25 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Barbiturates Bind in the GLIC Ion Channel Pore and Cause Inhibition by Stabilizing a Closed State. J. Biol. Chem., 292, 2017
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6R8P
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![BU of 6r8p by Molmil](/molmil-images/mine/6r8p) | Notum fragment 723 | Descriptor: | 2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Zhao, Y, Jones, E.Y. | Deposit date: | 2019-04-02 | Release date: | 2019-05-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Discovery of 2-phenoxyacetamides as inhibitors of the Wnt-depalmitoleating enzyme NOTUM from an X-ray fragment screen. Medchemcomm, 10, 2019
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7PKV
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![BU of 7pkv by Molmil](/molmil-images/mine/7pkv) | Notum_Inhibitor ARUK3000223 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Ruza, R, Zhao, Y, Fish, P, Jones, E.Y. | Deposit date: | 2021-08-26 | Release date: | 2022-09-07 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
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8QW4
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![BU of 8qw4 by Molmil](/molmil-images/mine/8qw4) | FZD3 in complex with nanobody 9 | Descriptor: | Frizzled-3, Nanobody Nb9 | Authors: | Zhao, Y, Jones, E.Y. | Deposit date: | 2023-10-18 | Release date: | 2024-09-04 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural insights into Frizzled3 through nanobody modulators. Nat Commun, 15, 2024
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6EMX
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![BU of 6emx by Molmil](/molmil-images/mine/6emx) | |
8Q7O
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![BU of 8q7o by Molmil](/molmil-images/mine/8q7o) | Crystal structure of the FZD3 cysteine-rich domain in complex with a nanobody (14478) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, DIMETHYL SULFOXIDE, ... | Authors: | Hillier, J.S, Zhao, Y, Malinauskas, T, Jones, E.Y. | Deposit date: | 2023-08-16 | Release date: | 2024-08-28 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural insights into Frizzled3 through nanobody modulators. Nat Commun, 15, 2024
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5MUR
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![BU of 5mur by Molmil](/molmil-images/mine/5mur) | X-ray structure of the F14'A mutant of GLIC in complex with propofol | Descriptor: | 2,6-BIS(1-METHYLETHYL)PHENOL, ACETATE ION, CHLORIDE ION, ... | Authors: | Sauguet, L, Fourati, Z, Delarue, M. | Deposit date: | 2017-01-13 | Release date: | 2018-02-14 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural Basis for a Bimodal Allosteric Mechanism of General Anesthetic Modulation in Pentameric Ligand-Gated Ion Channels. Cell Rep, 23, 2018
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5MVN
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![BU of 5mvn by Molmil](/molmil-images/mine/5mvn) | |
5MZQ
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![BU of 5mzq by Molmil](/molmil-images/mine/5mzq) | X-ray structure of the M205W mutant of GLIC in complex with bromoform | Descriptor: | (3R)-3-(dodecanoyloxy)tetradecanoic acid, 1,2-DIOCTANOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, ACETATE ION, ... | Authors: | Fourati, Z, Delarue, M. | Deposit date: | 2017-02-01 | Release date: | 2018-02-28 | Last modified: | 2019-10-16 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis for a Bimodal Allosteric Mechanism of General Anesthetic Modulation in Pentameric Ligand-Gated Ion Channels. Cell Rep, 23, 2018
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5NKJ
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![BU of 5nkj by Molmil](/molmil-images/mine/5nkj) | X-ray structure of the N239C mutant of GLIC | Descriptor: | Proton-gated ion channel | Authors: | Hu, H, Fourati, Z, Delarue, M. | Deposit date: | 2017-03-31 | Release date: | 2018-06-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.74 Å) | Cite: | Structural Basis for a Bimodal Allosteric Mechanism of General Anesthetic Modulation in Pentameric Ligand-Gated Ion Channels. Cell Rep, 23, 2018
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7PJR
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![BU of 7pjr by Molmil](/molmil-images/mine/7pjr) | Notum_ARUK3000438 | Descriptor: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Vecchia, L, Zhao, Y, Fish, P, Jones, E.Y. | Deposit date: | 2021-08-24 | Release date: | 2022-09-07 | Last modified: | 2023-03-22 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
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