6XTZ
 
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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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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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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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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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8PXG
 | | 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
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8OTT
 | | 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: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cooperation between bHLH transcription factors and histones for DNA access.
Nature, 619, 2023
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8OSL
 | | 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
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8OTS
 | | 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: | 2023-07-26 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cooperation between bHLH transcription factors and histones for DNA access.
Nature, 619, 2023
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8OSK
 | | 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
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8OSJ
 | | 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
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8PYV
 | | 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
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8PZ4
 | | 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
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8PXC
 | | Structure of Fap1, a domain of the accessory Sec-dependent serine-rich glycoprotein adhesin from Streptococcus oralis, solved at wavelength 3.06 A | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Fap1 | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Owen, C.D, Walsh, M.A, Wagner, A. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.973 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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8PX5
 | | Structure of the RNA recognition motif (RRM) of Seb1 from S. pombe., solved at wavelength 2.75 A | | Descriptor: | Rpb7-binding protein seb1 | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Wittmann, S, Renner, M, Grimes, J.M, Wagner, A. | | Deposit date: | 2023-07-22 | | 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
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8PX9
 | | Structure of the antibacterial peptide ABC transporter McjD, solved at wavelength 2.75 A | | Descriptor: | MAGNESIUM ION, Microcin-J25 export ATP-binding/permease protein McjD, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Bountra, K, Beis, K, Wagner, A. | | Deposit date: | 2023-07-22 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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8PX4
 | | Structure of the PAS domain code by the LIC_11128 gene from Leptospira interrogans serovar Copenhageni Fiocruz, solved at wavelength 3.09 A | | Descriptor: | Diguanylate cyclase | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Guzzo, C.R, Owens, R.J, Wagner, A. | | Deposit date: | 2023-07-22 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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8PXJ
 | | Structure of Whitewater Arroyo virus GP1 glycoprotein, solved at wavelength 2.75 A | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CADMIUM ION, Glycoprotein G1, ... | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Bowden, T.A, Wagner, A. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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8PXL
 | | Structure of NADH-DEPENDENT FERREDOXIN REDUCTASE, BPHA4, solved at wavelength 1.37 A | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, FORMIC ACID, Ferredoxin reductase, ... | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Senda, M, Matsugaki, N, Kawano, Y, Wagner, A. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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8PWN
 | | Structure of A2A adenosine receptor A2AR-StaR2-bRIL, solved at wavelength 2.75 A | | Descriptor: | Adenosine receptor A2a,Soluble cytochrome b562, CHOLESTEROL, OLEIC ACID, ... | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Romano, M, Moraes, I, Wagner, A. | | Deposit date: | 2023-07-20 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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8PX0
 | | Structure of ribonuclease A, solved at wavelength 2.75 A | | Descriptor: | L-URIDINE-5'-MONOPHOSPHATE, Ribonuclease pancreatic | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Romano, M, Beis, K, Wagner, A. | | Deposit date: | 2023-07-22 | | 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
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8PXK
 | | Structure of NADH-DEPENDENT FERREDOXIN REDUCTASE, BPHA4, solved at wavelength 5.76 A | | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin reductase | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Senda, M, Matsugaki, N, Kawano, Y, Wagner, A. | | Deposit date: | 2023-07-23 | | Release date: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.77 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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8PX1
 | | Structure of salmonella effector SseK3, solved at wavelength 2.75 A | | Descriptor: | Non-LEE encoded effector protein NleB | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C.M, Esposito, D, Rittinger, K, Wagner, A. | | Deposit date: | 2023-07-22 | | Release date: | 2023-10-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Experimental phasing opportunities for macromolecular crystallography at very long wavelengths.
Commun Chem, 6, 2023
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8PXH
 | | Structure of TauA from E. coli, solved at wavelength 2.375 A | | Descriptor: | 2-AMINOETHANESULFONIC ACID, IODIDE ION, Taurine ABC transporter substrate-binding protein | | Authors: | El Omari, K, Duman, R, Mykhaylyk, V, Orr, C, Qu, F, Beis, K, Wagner, A. | | Deposit date: | 2023-07-23 | | 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
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