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7PJR
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BU of 7pjr by Molmil
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
7PK3
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BU of 7pk3 by Molmil
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
6R8R
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BU of 6r8r by Molmil
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:2024-11-06
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
6XTZ
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BU of 6xtz by Molmil
Structure of Dally-like protein in complex with O-palmitoleoyl serine
Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dally-like, ...
Authors:Vecchia, L, Jones, E.Y.
Deposit date:2020-01-16
Release date:2020-07-29
Last modified:2024-10-16
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Glypicans shield the Wnt lipid moiety to enable signalling at a distance.
Nature, 585, 2020
6YXI
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BU of 6yxi by Molmil
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:2024-11-06
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
6R8Q
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BU of 6r8q by Molmil
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
8PXG
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BU of 8pxg by Molmil
Structure of Streptactin, solved at wavelength 2.75 A
Descriptor: CHLORIDE ION, GLYCEROL, Streptavidin
Authors:El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Vecchia, L, Jones, E.Y, Wagner, A.
Deposit date:2023-07-23
Release date:2023-10-25
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
6YUY
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BU of 6yuy by Molmil
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:2024-10-16
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
6YSK
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BU of 6ysk by Molmil
1-phenylpyrroles and 1-enylpyrrolidines as inhibitors of Notum
Descriptor: (3~{S})-1-[4-chloranyl-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ...
Authors:Zhao, Y, Jones, E.Y, Fish, P.
Deposit date:2020-04-22
Release date:2020-09-16
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.21 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
7PKV
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BU of 7pkv by Molmil
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:2024-11-06
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
6R8P
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BU of 6r8p by Molmil
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
6YUW
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BU of 6yuw by Molmil
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
6YV2
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BU of 6yv2 by Molmil
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:2024-10-23
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
6YV4
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BU of 6yv4 by Molmil
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:2024-10-09
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
6YV0
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BU of 6yv0 by Molmil
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:2024-10-23
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
8OSL
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BU of 8osl by Molmil
Cryo-EM structure of CLOCK-BMAL1 bound to the native Por enhancer nucleosome (map 2, additional 3D classification and flexible refinement)
Descriptor: Basic helix-loop-helix ARNT-like protein 1, Circadian locomoter output cycles protein kaput, DNA (147-MER), ...
Authors:Michael, A.K, Stoos, L, Kempf, G, Cavadini, S, Thoma, N.
Deposit date:2023-04-19
Release date:2023-05-24
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (4.9 Å)
Cite:Cooperation between bHLH transcription factors and histones for DNA access.
Nature, 619, 2023
8OTS
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BU of 8ots by Molmil
OCT4 and MYC-MAX co-bound to a nucleosome
Descriptor: DNA (127-MER), Green fluorescent protein,POU domain, class 5, ...
Authors:Michael, A.K, Stoos, L, Kempf, G, Cavadini, S, Thoma, N.
Deposit date:2023-04-21
Release date:2023-05-24
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Cooperation between bHLH transcription factors and histones for DNA access.
Nature, 619, 2023
8OSK
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BU of 8osk by Molmil
Cryo-EM structure of CLOCK-BMAL1 bound to a nucleosomal E-box at position SHL+5.8 (composite map)
Descriptor: Basic helix-loop-helix ARNT-like protein 1, Circadian locomoter output cycles protein kaput, DNA (124-MER), ...
Authors:Stoos, L, Michael, A.K, Kempf, G, Cavadini, S, Thoma, N.H.
Deposit date:2023-04-19
Release date:2023-05-24
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Cooperation between bHLH transcription factors and histones for DNA access.
Nature, 619, 2023
8OTT
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BU of 8ott by Molmil
MYC-MAX bound to a nucleosome at SHL+5.8
Descriptor: DNA (144-MER), Histone H2A type 1-B/E, Histone H2A type 1-K, ...
Authors:Stoos, L, Michael, A.K, Kempf, G, Kater, L, Cavadini, S, Thoma, N.
Deposit date:2023-04-21
Release date:2023-05-24
Last modified:2024-11-06
Method:ELECTRON MICROSCOPY (3.3 Å)
Cite:Cooperation between bHLH transcription factors and histones for DNA access.
Nature, 619, 2023
8OSJ
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BU of 8osj by Molmil
Cryo-EM structure of CLOCK-BMAL1 bound to a nucleosomal E-box at position SHL-6.2 (DNA conformation 1)
Descriptor: Basic helix-loop-helix ARNT-like protein 1, Circadian locomoter output cycles protein kaput, DNA (124-MER), ...
Authors:Michael, A.K, Stoos, L, Kempf, G, Cavadini, S, Thoma, N.H.
Deposit date:2023-04-19
Release date:2023-05-24
Last modified:2024-07-24
Method:ELECTRON MICROSCOPY (6.2 Å)
Cite:Cooperation between bHLH transcription factors and histones for DNA access.
Nature, 619, 2023
8PYV
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BU of 8pyv by Molmil
Structure of Human PS-1 GSH-analog complex, solved at wavelength 2.755 A
Descriptor: L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine, PALMITIC ACID, Prostaglandin E synthase
Authors:Duman, R, El Omari, K, Mykhaylyk, V, Orr, C, Wagner, A, Vogeley, L, Brown, D.G.
Deposit date:2023-07-26
Release date:2023-10-25
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
8PZ4
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BU of 8pz4 by Molmil
Structure of alginate transporter, AlgE, solved at wavelength 2.755 A
Descriptor: (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, 3,6,9,12,15,18,21,24-OCTAOXAHEXACOSAN-1-OL, ...
Authors:Duman, R, El Omari, K, Mykhaylyk, V, Orr, C, Wagner, A, Vogeley, L, Brown, D.G.
Deposit date:2023-07-26
Release date:2023-10-25
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
7B84
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BU of 7b84 by Molmil
Notum-Fragment065
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ...
Authors:Zhao, Y, Jonees, E.Y.
Deposit date:2020-12-12
Release date:2022-01-12
Last modified:2024-10-23
Method:X-RAY DIFFRACTION (1.36 Å)
Cite:Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
7B8F
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BU of 7b8f by Molmil
Notum-Fragment 154
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(benzimidazol-1-ylmethyl)benzenecarbonitrile, ...
Authors:Zhao, Y, Jonees, E.Y.
Deposit date:2020-12-12
Release date:2022-01-12
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022
7B8C
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BU of 7b8c by Molmil
Notum-Fragment 147
Descriptor: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-methyl-~{N}-(2-methylpropyl)imidazo[1,2-a]pyridine-3-carboxamide, ...
Authors:Zhao, Y, Jonees, E.Y.
Deposit date:2020-12-12
Release date:2022-01-12
Last modified:2024-11-06
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:Structural Analysis and Development of Notum Fragment Screening Hits.
Acs Chem Neurosci, 13, 2022

 

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