6XVI
 
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6XUX
 | | Crystal structure of Megabody Mb-Nb207-cYgjK_NO | | Descriptor: | CALCIUM ION, Nanobody,Glucosidase YgjK,Glucosidase YgjK,Nanobody | | Authors: | Steyaert, J, Uchanski, T, Fischer, B. | | Deposit date: | 2020-01-21 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.90000641 Å) | | Cite: | Megabodies expand the nanobody toolkit for protein structure determination by single-particle cryo-EM.
Nat.Methods, 18, 2021
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6XV8
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8SYC
 | | Crystal structure of PDE3B in complex with GSK4394835A | | Descriptor: | MAGNESIUM ION, [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron, cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B | | Authors: | Concha, N.O, Nolte, R. | | Deposit date: | 2023-05-25 | | Release date: | 2024-02-07 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and SAR Study of Boronic Acid-Based Selective PDE3B Inhibitors from a Novel DNA-Encoded Library.
J.Med.Chem., 67, 2024
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6QD6
 | | Molecular scaffolds expand the nanobody toolkit for cryo-EM applications: crystal structure of Mb-cHopQ-Nb207 | | Descriptor: | CHLORIDE ION, Mb-cHopQ-Nb207,Outer membrane protein,Mb-cHopQ-Nb207,Outer membrane protein,Mb-cHopQ-Nb207 | | Authors: | Uchanski, T, Masiulis, S, Fischer, B, Kalichuk, V, Wohlkonig, A, Zogg, T, Remaut, H, Vranken, W, Aricescu, A.R, Pardon, E, Steyaert, J. | | Deposit date: | 2018-12-31 | | Release date: | 2019-12-18 | | Last modified: | 2021-01-13 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Megabodies expand the nanobody toolkit for protein structure determination by single-particle cryo-EM
Nat.Methods, 18, 2021
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6QFA
 | | CryoEM structure of a beta3K279T GABA(A)R homomer in complex with histamine and megabody Mb25 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Gamma-aminobutyric acid receptor subunit beta-3,Gamma-aminobutyric acid receptor subunit beta-3, HISTAMINE, ... | | Authors: | Uchanski, T, Masiulis, S, Fischer, B, Kalichuk, V, Wohlkoening, A, Zoegg, T, Remaut, H, Vranken, W, Aricescu, A.R, Pardon, E, Steyaert, J. | | Deposit date: | 2019-01-09 | | Release date: | 2021-08-04 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | Megabodies expand the nanobody toolkit for protein structure determination by single-particle cryo-EM.
Nat.Methods, 18, 2021
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3GWT
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8ULD
 | | SARA CoV-2 3C-like protease in complex with GSK3487016A | | Descriptor: | 1,2-ETHANEDIOL, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide, Replicase polyprotein 1a | | Authors: | Williams, S.P, Concha, N.O. | | Deposit date: | 2023-10-16 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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8UIF
 | | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2R)-1-[(2S)-oxolan-2-yl]-3-[(3S)-2-oxooxolan-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Concha, N.O, Williams, S.P. | | Deposit date: | 2023-10-10 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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8UIA
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8UHO
 | | Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A | | Descriptor: | 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide | | Authors: | Concha, N.O, Williams, S.P. | | Deposit date: | 2023-10-09 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
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6YZ5
 | | H11-D4 complex with SARS-CoV-2 RBD | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Naismith, J.H, Huo, J, Mikolajek, H, Ward, P, Dumoux, M, Owens, R.J, Le Bas, A. | | Deposit date: | 2020-05-06 | | Release date: | 2020-06-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | H11-D4 complex with SARS-CoV-2 RBD
To Be Published
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6ZBP
 | | H11-H4 complex with SARS-CoV-2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, H11-H4, SULFATE ION, ... | | Authors: | Naismith, J.H, Huo, J, Mikolajek, H, Ward, P, Dumoux, M, Owens, R.J, LeBas, A. | | Deposit date: | 2020-06-08 | | Release date: | 2020-07-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | H11-D4 complex with SARS-CoV-2 RBD
To Be Published
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7RIV
 | | human PXR LBD bound to GSK001 | | Descriptor: | Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | | Deposit date: | 2021-07-20 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
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7RIO
 | | human PXR LBD bound to GSK003 | | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide | | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | | Deposit date: | 2021-07-20 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
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7RIU
 | | human PXR LBD bound to GSK002 | | Descriptor: | Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide | | Authors: | Williams, S.P, Wisely, G.B, Ward, P. | | Deposit date: | 2021-07-20 | | Release date: | 2021-08-25 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
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3E88
 | | Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors | | Descriptor: | 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, Glycogen synthase kinase-3 beta peptide, RAC-beta serine/threonine-protein kinase | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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3E8C
 | | Crystal structures of the kinase domain of PKA in complex with ATP-competitive inhibitors | | Descriptor: | 4-[2-(4-amino-1,2,5-oxadiazol-3-yl)-6-{[(2R)-2-amino-3-phenylpropyl]oxy}-1-ethyl-1H-imidazo[4,5-c]pyridin-4-yl]-2-methylbut-3-yn-2-ol, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor peptide | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-11-18 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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3E87
 | | Crystal structures of the kinase domain of AKT2 in complex with ATP-competitive inhibitors | | Descriptor: | Glycogen synthase kinase-3 beta peptide, N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide, RAC-beta serine/threonine-protein kinase | | Authors: | Concha, N.O, Elkins, P.A, Smallwood, A, Ward, P. | | Deposit date: | 2008-08-19 | | Release date: | 2008-10-14 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Aminofurazans as potent inhibitors of AKT kinase
Bioorg.Med.Chem.Lett., 19, 2009
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5OB5
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3SW8
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3FMZ
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1GZM
 | | Structure of Bovine Rhodopsin in a Trigonal Crystal Form | | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, DI-PALMITOYL-3-SN-PHOSPHATIDYLETHANOLAMINE, LAURYL DIMETHYLAMINE-N-OXIDE, ... | | Authors: | Li, J. | | Deposit date: | 2002-05-24 | | Release date: | 2003-11-20 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of Bovine Rhodopsin in a Trigonal Crystal Form
J.Mol.Biol., 343, 2004
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6G79
 | | Coupling specificity of heterotrimeric Go to the serotonin 5-HT1B receptor | | Descriptor: | 2-[5-[2-[4-(4-cyanophenyl)piperazin-1-yl]-2-oxidanylidene-ethoxy]-1~{H}-indol-3-yl]ethylazanium, 5-hydroxytryptamine receptor 1B, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Garcia-Nafria, J, Nehme, R, Edwards, P, Tate, C.G. | | Deposit date: | 2018-04-05 | | Release date: | 2018-06-20 | | Last modified: | 2019-12-11 | | Method: | ELECTRON MICROSCOPY (3.78 Å) | | Cite: | Cryo-EM structure of the serotonin 5-HT1Breceptor coupled to heterotrimeric Go.
Nature, 558, 2018
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4NYF
 | | HIV integrase in complex with inhibitor | | Descriptor: | (2S)-tert-butoxy[4-(4-chlorophenyl)-2-methylquinolin-3-yl]ethanoic acid, CADMIUM ION, Integrase | | Authors: | Coulombe, R, Fader, L. | | Deposit date: | 2013-12-10 | | Release date: | 2014-06-25 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of BI 224436, a Noncatalytic Site Integrase Inhibitor (NCINI) of HIV-1.
ACS Med Chem Lett, 5, 2014
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