6HWU
 
 | | Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6HMR
 | | Crystal structure of human Casein Kinase I delta in complex with a photoswitchable 2-Azothiazole-based inhibitor (compound 2) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Casein kinase I isoform delta, MALONIC ACID | | Authors: | Pichlo, C, Schehr, M, Charl, J, Brunstein, E, Peifer, C, Baumann, U. | | Deposit date: | 2018-09-12 | | Release date: | 2019-09-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.782 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6HWT
 | | Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31) | | Descriptor: | 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside | | Authors: | Mueller, M.P, Rauh, D. | | Deposit date: | 2018-10-15 | | Release date: | 2019-04-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | 2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
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6JIO
 | | Human LXR-beta in complex with a ligand | | Descriptor: | Oxysterols receptor LXR-beta, tert-butyl 7-amino-3,4-dihydroisoquinoline-2(1H)-carboxylate | | Authors: | Zhang, Z, Zhou, H. | | Deposit date: | 2019-02-22 | | Release date: | 2019-10-16 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identify liver X receptor beta modulator building blocks by developing a fluorescence polarization-based competition assay.
Eur.J.Med.Chem., 178, 2019
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8KC2
 | | Cryo-EM structure of SARS-CoV-2 BA.3 RBD in complex with golden hamster ACE2 (local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | Authors: | Niu, S, Zhao, Z.N, Chai, Y, Gao, G.F. | | Deposit date: | 2023-08-05 | | Release date: | 2024-01-31 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.6 Å) | | Cite: | Structural basis and analysis of hamster ACE2 binding to different SARS-CoV-2 spike RBDs.
J.Virol., 98, 2024
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8KA8
 | | Cryo-EM structure of SARS-CoV-2 Delta RBD in complex with golden hamster ACE2 (local refinement) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme, ... | | Authors: | Niu, S, Zhao, Z.N, Chai, Y, Gao, G.F. | | Deposit date: | 2023-08-02 | | Release date: | 2024-01-31 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (2.96 Å) | | Cite: | Structural basis and analysis of hamster ACE2 binding to different SARS-CoV-2 spike RBDs.
J.Virol., 98, 2024
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8OF2
 | | Trypanosoma brucei pteridine reductase 1 (TbPTR1) in complex with 2,4,6 triamminopyrimidine (TAP) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Tassone, G, Landi, G, Mangani, S, Pozzi, C. | | Deposit date: | 2023-03-13 | | Release date: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents.
Eur.J.Med.Chem., 264, 2023
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8PQ4
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8Q3X
 | | Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Kaposi Sarcoma Associated Herpesvirus LANA Peptide-Au[I] Compound) | | Descriptor: | 4-diphenylphosphanylbenzoic acid, DNA (145-MER), GOLD ION, ... | | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | | Deposit date: | 2023-08-04 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.301 Å) | | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin.
Rsc Adv, 14, 2024
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8Q3E
 | | High Resolution Structure of Nucleosome Core with Bound Foamy Virus GAG Peptide | | Descriptor: | DNA (145-MER), GLY-GLY-TYR-ASN-LEU-ARG-PRO-ARG-THR-TYR-GLN-PRO-GLN-ARG-TYR-GLY-GLY-GLY, Histone H2A type 1-B/E, ... | | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | | Deposit date: | 2023-08-04 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin.
Rsc Adv, 14, 2024
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8Q3M
 | | Structure of Nucleosome Core with a Bound Kaposi Sarcoma Associated Herpesvirus LANA Peptide Having a Methionine to Ornithine Substitution | | Descriptor: | DNA (145-MER), Histone H2A type 1-B/E, Histone H2B type 1-K, ... | | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | | Deposit date: | 2023-08-04 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.503 Å) | | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin.
Rsc Adv, 14, 2024
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8Q36
 | | Structure of Nucleosome Core with a Bound Metallopeptide Conjugate (Foamy Virus GAG Peptide-Au[I] Compound) | | Descriptor: | DNA (145-MER), GAG structural protein, Histone H2A type 1-B/E, ... | | Authors: | De Falco, L, Batchelor, L.K, Dyson, P.J, Davey, C.A. | | Deposit date: | 2023-08-03 | | Release date: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.604 Å) | | Cite: | Viral peptide conjugates for metal-warhead delivery to chromatin.
Rsc Adv, 14, 2024
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7BIJ
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13 | | Descriptor: | (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-01-12 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7NBT
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21 | | Descriptor: | 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-01-27 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7NEO
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15 | | Descriptor: | 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Talibov, V.O. | | Deposit date: | 2021-02-04 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7O46
 | | Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17 | | Descriptor: | 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5 | | Authors: | Talibov, V.O. | | Deposit date: | 2021-04-05 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
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7DOO
 | | Crystal Structure of PenA beta-Lactamase-Avibactam Complex | | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, Beta-lactamase | | Authors: | Nukaga, M, Papp-Wallace, K.M, Bonomo, R.A. | | Deposit date: | 2020-12-15 | | Release date: | 2020-12-23 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Overcoming an Extremely Drug Resistant (XDR) Pathogen: Avibactam Restores Susceptibility to Ceftazidime for Burkholderia cepacia Complex Isolates from Cystic Fibrosis Patients.
Acs Infect Dis., 3, 2017
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7OVG
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7OO2
 | | Crystal structure of an antibody targeting the capsular polysaccharide of serogroup X Neisseria meningitidis (MenX) | | Descriptor: | THIOCYANATE ION, anti-MenX Fab heavy chain, anti-MenX Fab light chain | | Authors: | Pietri, G.P, de Ruyck, J, Lenac, T, Adamo, R, Bouckaert, J. | | Deposit date: | 2021-05-26 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Elucidating the Structural and Minimal Protective Epitope of the Serogroup X Meningococcal Capsular Polysaccharide.
Front Mol Biosci, 8, 2021
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7P3I
 | | Crystal structure of human CD40/TNFRSF5 in complex with the anti-CD40 DARPin protein | | Descriptor: | Darpin, SODIUM ION, Tumor necrosis factor receptor superfamily member 5 | | Authors: | Malvezzi, F, Mangold, S, Hospodarsch, T, Reichen, C, Iss, C, Lammens, A, Krapp, S, Domke, C. | | Deposit date: | 2021-07-07 | | Release date: | 2022-04-06 | | Last modified: | 2022-05-11 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | A Multispecific Anti-CD40 DARPin Construct Induces Tumor-Selective CD40 Activation and Tumor Regression.
Cancer Immunol Res, 10, 2022
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7JGY
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7JGX
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7JHF
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8C6I
 | | TMEM2 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, CHLORIDE ION, ... | | Authors: | Hohenester, E. | | Deposit date: | 2023-01-11 | | Release date: | 2023-02-01 | | Last modified: | 2023-06-07 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure of the transmembrane protein 2 (TMEM2) ectodomain and its apparent lack of hyaluronidase activity.
Wellcome Open Res, 8, 2023
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5JS3
 | | Thermolysin in complex with JC114. | | Descriptor: | CALCIUM ION, DIMETHYL SULFOXIDE, GLYCEROL, ... | | Authors: | Krimmer, S.G, Cramer, J, Heine, A, Klebe, G. | | Deposit date: | 2016-05-07 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Rational Design of Thermodynamic and Kinetic Binding Profiles by Optimizing Surface Water Networks Coating Protein-Bound Ligands.
J. Med. Chem., 59, 2016
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