6ZEX
 
 | | Keap1 kelch domain bound to a small molecule fragment | | Descriptor: | 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1 | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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6ZF5
 | | Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction | | Descriptor: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, DIMETHYL SULFOXIDE, Kelch-like ECH-associated protein 1, ... | | Authors: | Narayanan, D, Bach, A, Gajhede, M. | | Deposit date: | 2020-06-16 | | Release date: | 2021-04-14 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
J.Med.Chem., 64, 2021
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7OJX
 | | E2 UBE2K covalently linked to donor Ub, acceptor di-Ub, and RING E3 primed for K48-linked Ub chain synthesis | | Descriptor: | 1,1'-ethane-1,2-diylbis(1H-pyrrole-2,5-dione), E3 ubiquitin-protein ligase RNF38, Polyubiquitin-B, ... | | Authors: | Majorek, K.A, Nakasone, M.A, Huang, D.T. | | Deposit date: | 2021-05-17 | | Release date: | 2022-01-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure of UBE2K-Ub/E3/polyUb reveals mechanisms of K48-linked Ub chain extension.
Nat.Chem.Biol., 18, 2022
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8DIR
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8G8X
 | | X-ray co-crystal structure of compound 27 in with complex JAK2 | | Descriptor: | 3-cyclopropyl-1-{5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl}azetidin-3-ol, Tyrosine-protein kinase JAK2 | | Authors: | Miller, S.T, Ellis, D.A. | | Deposit date: | 2023-02-20 | | Release date: | 2023-06-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Eyes on Topical Ocular Disposition: The Considered Design of a Lead Janus Kinase (JAK) Inhibitor That Utilizes a Unique Azetidin-3-Amino Bridging Scaffold to Attenuate Off-Target Kinase Activity, While Driving Potency and Aqueous Solubility.
J.Med.Chem., 66, 2023
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6ZBX
 | | Structure of the catalytic domain of the Bacillus circulans alpha-1,6 Mannanase in complex with an alpha-1,6- alpha-manno-cyclophellitol carbasugar-stabilised trisaccharide inhibitor | | Descriptor: | (1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol, (1~{S},4~{S},5~{R})-6-(hydroxymethyl)cyclohexane-1,2,3,4,5-pentol, 1,2-ETHANEDIOL, ... | | Authors: | Schroeder, S, Offen, W.A, Jin, Y, De Boer, C, Enoterpi, J, Marino, L, van der Marel, G.A, Codee, J.D.C, Overkleeft, H.S, Davies, G.J. | | Deposit date: | 2020-06-09 | | Release date: | 2021-04-28 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Development of Non-Hydrolysable Oligosaccharide Activity-Based Inactivators for Endoglycanases: A Case Study on alpha-1,6 Mannanases.
Chemistry, 27, 2021
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7QHW
 | | TTBK1 kinase domain in complex with inhibitor 29 | | Descriptor: | GLYCEROL, SULFATE ION, Tau-tubulin kinase 1, ... | | Authors: | Nozal, V, Liehta, D. | | Deposit date: | 2021-12-14 | | Release date: | 2022-10-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | TDP-43 Modulation by Tau-Tubulin Kinase 1 Inhibitors: A New Avenue for Future Amyotrophic Lateral Sclerosis Therapy.
J.Med.Chem., 65, 2022
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8G0K
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8FWY
 | | Crystal structure of the Trypanosoma cruzi hypoxanthine-guanine-xanthine phosphoribosyltransferase (HGXPRT), isoform D, bound to the dead-end complex xanthine and pyrophosphate | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, PHOSPHATE ION, XANTHINE | | Authors: | Hughes, R, Meneely, K.M, Glockzin, K, Tyler, P.C, Lamb, A.L, Meek, T.D, Katzfuss, A. | | Deposit date: | 2023-01-23 | | Release date: | 2023-07-19 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Kinetic and Structural Characterization of Trypanosoma cruzi Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferases and Repurposing of Transition-State Analogue Inhibitors.
Biochemistry, 62, 2023
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8FZV
 | | The von Willebrand factor A domain of human capillary morphogenesis gene II, flexibly fused to the 1TEL crystallization chaperone, Ala-Ala linker variant, expressed with SUMO tag | | Descriptor: | MAGNESIUM ION, Transcription factor ETV6,Anthrax toxin receptor 2, UNKNOWN ATOM OR ION | | Authors: | Pedroza Romo, M.J, Soleimani, S, Doukov, T, Lebedev, A, Moody, J.D. | | Deposit date: | 2023-01-30 | | Release date: | 2023-07-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.29 Å) | | Cite: | Increasing the bulk of the 1TEL-target linker and retaining the 10×His tag in a 1TEL-CMG2-vWa construct improves crystal order and diffraction limits.
Acta Crystallogr D Struct Biol, 79, 2023
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8DFY
 | | Crystal structure of Human BTN2A1 Ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, ... | | Authors: | Fulford, T.S, Soliman, C, Castle, R.G, Rigau, M, Ruan, Z, Dolezal, O, Seneviratna, R, Brown, H.G, Hanssen, E, Hammet, A, Li, S, Redmond, S.J, Chung, A, Gorman, M.A, Parker, M.W, Patel, O, Peat, T.S, Newman, J, Behren, A, Gherardin, N.A, Godfrey, D.I, Uldrich, A.P. | | Deposit date: | 2022-06-22 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.552 Å) | | Cite: | Vgamma9-Vdelta2 T cells recognize butyrophilin 2A1 and 3A1 heteromers
To Be Published
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8VKP
 | | Cryo-EM structure of SARS-CoV-2 XBB.1.5 spike protein in complex with human ACE2 (focused refinement of RBD and ACE2) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ... | | Authors: | Zhu, X, Mannar, D, Saville, J, Poloni, C, Bezeruk, A, Tidey, K, Ahmed, S, Tuttle, K, Vahdatihassani, F, Cholak, S, Cook, L, Steiner, T.S, Subramaniam, S. | | Deposit date: | 2024-01-09 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (2.77 Å) | | Cite: | SARS-CoV-2 XBB.1.5 Spike Protein: Altered Receptor Binding, Antibody Evasion, and Retention of T Cell Recognition
To Be Published
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8VKK
 | | Cryo-EM structure of SARS-CoV-2 XBB.1.5 spike protein | | 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 | | Authors: | Zhu, X, Mannar, D, Saville, J, Poloni, C, Bezeruk, A, Tidey, K, Ahmed, S, Tuttle, K, Vahdatihassani, F, Cholak, S, Cook, L, Steiner, T.S, Subramaniam, S. | | Deposit date: | 2024-01-09 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (2.81 Å) | | Cite: | SARS-CoV-2 XBB.1.5 Spike Protein: Altered Receptor Binding, Antibody Evasion, and Retention of T Cell Recognition
To Be Published
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6NRR
 | | Crystal structure of Dpr11 IG1 bound to DIP-gamma IG+IG2 | | Descriptor: | Defective proboscis extension response 11, isoform B, Dpr-interacting protein gamma, ... | | Authors: | Cheng, S, Park, Y.J, Kurleto, J.D, Ozkan, E. | | Deposit date: | 2019-01-24 | | Release date: | 2019-02-06 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Molecular basis of synaptic specificity by immunoglobulin superfamily receptors in Drosophila.
Elife, 8, 2019
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8FZU
 | | The von Willebrand factor A domain of human capillary morphogenesis gene II, flexibly fused to the 1TEL crystallization chaperone, Thr-Val linker variant, Expressed with SUMO tag | | Descriptor: | POTASSIUM ION, SULFATE ION, Transcription factor ETV6,Anthrax toxin receptor 2 | | Authors: | Gajjar, P.L, Litchfield, C.M, Callahan, M, Redd, N, Doukov, T, Lebedev, A, Moody, J.D. | | Deposit date: | 2023-01-30 | | Release date: | 2023-07-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Increasing the bulk of the 1TEL-target linker and retaining the 10×His tag in a 1TEL-CMG2-vWa construct improves crystal order and diffraction limits.
Acta Crystallogr D Struct Biol, 79, 2023
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8VKO
 | | Cryo-EM structure of SARS-CoV-2 XBB.1.5 spike protein in complex with human ACE2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, ... | | Authors: | Zhu, X, Mannar, D, Saville, J, Poloni, C, Bezeruk, A, Tidey, K, Ahmed, S, Tuttle, K, Vahdatihassani, F, Cholak, S, Cook, L, Steiner, T.S, Subramaniam, S. | | Deposit date: | 2024-01-09 | | Release date: | 2024-02-14 | | Method: | ELECTRON MICROSCOPY (2.68 Å) | | Cite: | SARS-CoV-2 XBB.1.5 Spike Protein: Altered Receptor Binding, Antibody Evasion, and Retention of T Cell Recognition
To Be Published
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8ENI
 | | Crystal structure of Staphylococcus aureus biotin protein ligase in complex with inhibitor | | Descriptor: | 3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one, Bifunctional ligase/repressor BirA | | Authors: | Wilce, M.C.J, Cini, D.A. | | Deposit date: | 2022-09-30 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Halogenation of Biotin Protein Ligase Inhibitors Improves Whole Cell Activity against Staphylococcus aureus.
ACS Infect Dis, 4, 2018
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8DFW
 | | Crystal Structure of Human BTN2A1 in Complex With Vgamma9-Vdelta2 T Cell Receptor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Butyrophilin subfamily 2 member A1, ... | | Authors: | Fulford, T.S, Soliman, C, Castle, R.G, Rigau, M, Ruan, Z, Dolezal, O, Seneviratna, R, Brown, H.G, Hanssen, E, Hammet, A, Li, S, Redmond, S.J, Chung, A, Gorman, M.A, Parker, M.W, Patel, O, Peat, T.S, Newman, J, Behren, A, Gherardin, N.A, Godfrey, D.I, Uldrich, A.P. | | Deposit date: | 2022-06-22 | | Release date: | 2023-07-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Vgamma9-Vdelta2 T cells recognize butyrophilin 2A1 and 3A1 heteromers
To Be Published
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8EQD
 | | Co-crystal structure of PERK with compound 24 | | Descriptor: | (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | | Deposit date: | 2022-10-07 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
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8EQE
 | | Co-crystal structure of PERK with compound 26 | | Descriptor: | (2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide, Eukaryotic translation initiation factor 2-alpha kinase 3 | | Authors: | Zhu, G, Surman, M.D, Mulvihill, M.J. | | Deposit date: | 2022-10-07 | | Release date: | 2022-11-30 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.559 Å) | | Cite: | Optimization of a Novel Mandelamide-Derived Pyrrolopyrimidine Series of PERK Inhibitors.
Pharmaceutics, 14, 2022
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8EY2
 | | Cryo-EM structure of SARS-CoV-2 Main protease C145S in complex with N-terminal peptide | | Descriptor: | 3C-like proteinase | | Authors: | Noske, G.D, Song, Y, Fernandes, R.S, Oliva, G, Godoy, A.S. | | Deposit date: | 2022-10-26 | | Release date: | 2022-12-07 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | An in-solution snapshot of SARS-COV-2 main protease maturation process and inhibition.
Nat Commun, 14, 2023
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7P4L
 | | Crystal structure of the trimeric ectodomain of archaeal Fusexin1 (Fsx1) | | Descriptor: | CALCIUM ION, CHLORIDE ION, Fusexin1, ... | | Authors: | Nishio, S, Tunyasuvunakool, K, Jumper, J, De Sanctis, D, Jovine, L. | | Deposit date: | 2021-07-12 | | Release date: | 2022-07-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of archaeal fusexins homologous to eukaryotic HAP2/GCS1 gamete fusion proteins.
Nat Commun, 13, 2022
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8AS0
 | | PD-1 extracellular domain in complex with Fab fragment from D12 antibody | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Ongaro, T, Scietti, L, Pluss, L, Peissert, F, Villa, A, Puca, E, De Luca, R, Neri, D, Forneris, F. | | Deposit date: | 2022-08-17 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Selection of a PD-1 blocking antibody from a novel fully human phage display library.
Protein Sci., 31, 2022
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7OFS
 | | Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 4-(2-hydroxyethyl)phenol | | Descriptor: | 4-(2-hydroxyethyl)phenol, CHLORIDE ION, GLYCEROL, ... | | Authors: | Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Ewert, W, Sprenger, J, Koua, F, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Wolf, M, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | | Deposit date: | 2021-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
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4WO4
 | | The molecular bases of Delta/Alpha beta T cell-mediated antigen recognition. | | Descriptor: | (15Z)-N-[(2S,3S,4R)-1-(alpha-D-galactopyranosyloxy)-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Pellicci, D.G, Uldrich, A.P, Le Nours, J, Ross, F, Chabrol, E, Eckle, S.B.G, de Boer, R, Lim, R.T, McPherson, K, Besra, G, Howell, A.R, Moretta, L, McCluskey, J, Heemskerk, M.H.M, Gras, S, Rossjohn, J, Godfrey, D.I. | | Deposit date: | 2014-10-15 | | Release date: | 2014-11-26 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The molecular bases of delta / alpha beta T cell-mediated antigen recognition.
J.Exp.Med., 211, 2014
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