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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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
 | | 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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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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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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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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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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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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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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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
 | | 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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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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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
 | | 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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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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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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6ZH9
 | | Ternary complex CR3022 H11-H4 and RBD (SARS-CoV-2) | | Descriptor: | CR3022 Light chain, CR3022 heavy, Nanobody H11-H4, ... | | Authors: | Naismith, J.H, Mikolajek, H, Le Bas, A. | | Deposit date: | 2020-06-21 | | Release date: | 2020-09-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Neutralizing nanobodies bind SARS-CoV-2 spike RBD and block interaction with ACE2.
Nat.Struct.Mol.Biol., 27, 2020
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6ZDG
 | | Association of three complexes of largely structurally disordered Spike ectodomain with bound EY6A Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, EY6A heavy chain, EY6A light chain, ... | | Authors: | Duyvesteyn, H.M.E, Zhou, D, Zhao, Y, Fry, E.E, Ren, J, Stuart, D.I. | | Deposit date: | 2020-06-14 | | Release date: | 2020-07-29 | | Last modified: | 2021-12-22 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Structural basis for the neutralization of SARS-CoV-2 by an antibody from a convalescent patient.
Nat.Struct.Mol.Biol., 27, 2020
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6ZER
 | | Crystal structure of receptor binding domain of SARS-CoV-2 Spike glycoprotein in complex with EY6A Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, EY6A heavy chain, EY6A light chain, ... | | Authors: | Zhou, D, Zhao, Y, Fry, E.E, Ren, J, Stuart, D.I. | | Deposit date: | 2020-06-16 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.8 Å) | | Cite: | Structural basis for the neutralization of SARS-CoV-2 by an antibody from a convalescent patient.
Nat.Struct.Mol.Biol., 27, 2020
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6ZCZ
 | | Crystal structure of receptor binding domain of SARS-CoV-2 Spike glycoprotein in ternary complex with EY6A Fab and a nanobody. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, EY6A heavy chain, ... | | Authors: | Zhou, D, Zhao, Y, Fry, E.E, Ren, J, Stuart, D.I. | | Deposit date: | 2020-06-12 | | Release date: | 2020-06-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structural basis for the neutralization of SARS-CoV-2 by an antibody from a convalescent patient.
Nat.Struct.Mol.Biol., 27, 2020
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6EMX
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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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7PK3
 | | Notum_ARUK3001185 | | Descriptor: | 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Vecchia, L, Hillier, J, Zhao, Y, Fish, P, Jones, E.Y. | | Deposit date: | 2021-08-25 | | Release date: | 2022-09-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.41 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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5MVN
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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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