6P1D
 
 | | Crystal structure of EGFR with mutant-selective dihydrodibenzodiazepinone allosteric inhibitor | | Descriptor: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one, Epidermal growth factor receptor, MAGNESIUM ION, ... | | Authors: | Heppner, D.E, Eck, M.J. | | Deposit date: | 2019-05-19 | | Release date: | 2019-12-18 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and Optimization of Dibenzodiazepinones as Allosteric Mutant-Selective EGFR Inhibitors.
Acs Med.Chem.Lett., 10, 2019
|
|
7AAD
 | | Crystal structure of the catalytic domain of human PARP1 in complex with olaparib | | Descriptor: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D. | | Deposit date: | 2020-09-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Nucleic Acids Res., 49, 2021
|
|
8B20
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP57 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
|
|
8B1Z
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP56 | | Descriptor: | 1,2-ETHANEDIOL, 3-[(~{E})-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]iminomethyl]benzoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
|
|
7A1U
 | | Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, FUSIDIC ACID, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-08-14 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
8B1W
 | | NDM-1 metallo-beta-lactamase in complex with triazole-based inhibitor CP35 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[(~{E})-(3-bromophenyl)methylideneamino]-5-(trifluoromethyl)-1,2,4-triazole-3-thiol, ... | | Authors: | Vascon, F, Lazzarato, L, Bersani, M, Gianquinto, E, Docquier, J.D, Spyrakis, F, Tondi, D, Cendron, L. | | Deposit date: | 2022-09-12 | | Release date: | 2023-12-27 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-Based Optimization of 1,2,4-Triazole-3-Thione Derivatives: Improving Inhibition of NDM-/VIM-Type Metallo-beta-Lactamases and Synergistic Activity on Resistant Bacteria.
Pharmaceuticals, 16, 2023
|
|
7PSC
 | | Crystal structure of the disease-causing I358T mutant of the human dihydrolipoamide dehydrogenase | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Dihydrolipoyl dehydrogenase, mitochondrial, ... | | Authors: | Nemes-Nikodem, E, Szabo, E, Zambo, Z, Vass, K.R, Taberman, H, Torocsik, B, Weiss, M.S, Adam-Vizi, V, Ambrus, A. | | Deposit date: | 2021-09-22 | | Release date: | 2023-04-05 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.436 Å) | | Cite: | Structural and Biochemical Investigation of Selected Pathogenic Mutants of the Human Dihydrolipoamide Dehydrogenase.
Int J Mol Sci, 24, 2023
|
|
8BIK
 | | Crystal structure of human AMPK heterotrimer in complex with allosteric activator C455 | | Descriptor: | (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol, 5'-AMP-activated protein kinase catalytic subunit alpha-2, 5'-AMP-activated protein kinase subunit beta-1, ... | | Authors: | Schimpl, M, Mather, K.M, Boland, M.L, Rivers, E.L, Srivastava, A, Hemsley, P, Robinson, J, Wan, P.T, Hansen, J, Read, J.A, Trevaskis, J.L, Smith, D.M. | | Deposit date: | 2022-11-02 | | Release date: | 2024-05-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Direct beta 1/ beta 2 AMPK activation reduces liver steatosis but not fibrosis in a mouse model of non-alcoholic steatohepatitis
Biorxiv, 2024
|
|
3DVO
 | | SgrAI with cognate DNA and calcium bound | | Descriptor: | CALCIUM ION, DNA (5'-D(*DGP*DAP*DGP*DTP*DCP*DCP*DAP*DCP*DCP*DGP*DGP*DTP*DGP*DGP*DAP*DCP*DTP*DC)-3'), SgraIR restriction enzyme | | Authors: | Dunten, P.W, Horton, N.C, Little, E.J. | | Deposit date: | 2008-07-18 | | Release date: | 2008-08-19 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.892 Å) | | Cite: | The structure of SgrAI bound to DNA; recognition of an 8 base pair target.
Nucleic Acids Res., 36, 2008
|
|
6X9N
 | | Pseudomonas aeruginosa MurC with AZ5595 | | Descriptor: | (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethan-1-ol, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Horanyi, P.S, Mayclin, S.J, Durand-Reville, T.F, Lorimer, D.D, Edwards, T.E, Seattle Structural Genomics Center for Infectious Disease (SSGCID) | | Deposit date: | 2020-06-03 | | Release date: | 2020-09-02 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Pseudomonas aeruginosa MurC with AZ5595
To Be Published
|
|
7AA0
 | | Structural comparison of cellular retinoic acid binding protein I and II in the presence and absence of natural and synthetic ligands | | Descriptor: | (~{E})-3-[4-(4,4-dimethyl-1-propan-2-yl-2,3-dihydroquinolin-6-yl)phenyl]prop-2-enoic acid, Cellular retinoic acid-binding protein 2 | | Authors: | Tomlinson, C.W.E, Cornish, K.A.S, Pohl, E. | | Deposit date: | 2020-09-02 | | Release date: | 2021-02-17 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure-functional relationship of cellular retinoic acid-binding proteins I and II interacting with natural and synthetic ligands.
Acta Crystallogr D Struct Biol, 77, 2021
|
|
7Q9G
 | | COVOX-222 fab in complex with SARS-CoV-2 beta-Spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, COVOX-222 heavy chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2021-11-12 | | Release date: | 2021-12-15 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Cell Host Microbe, 30, 2022
|
|
8Q0P
 | |
7Q9K
 | | Beta-32 fab in complex with SARS-CoV-2 beta-Spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-32 heavy chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2021-11-12 | | Release date: | 2021-12-15 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Cell Host Microbe, 30, 2022
|
|
7Q1C
 | | Crystal structure of Trypanosoma cruzi histone deacetylase DAC2 complexed with a hydroxamate inhibitor | | Descriptor: | (E)-3-dibenzofuran-4-yl-N-oxidanyl-prop-2-enamide, Histone deacetylase DAC2, POTASSIUM ION, ... | | Authors: | Ramos-Morales, E, Marek, M, Romier, C. | | Deposit date: | 2021-10-18 | | Release date: | 2021-12-15 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Species-selective targeting of pathogens revealed by the atypical structure and active site of Trypanosoma cruzi histone deacetylase DAC2.
Cell Rep, 37, 2021
|
|
8C0B
 | | CryoEM structure of Aspergillus nidulans UTP-glucose-1-phosphate uridylyltransferase | | Descriptor: | UTP--glucose-1-phosphate uridylyltransferase | | Authors: | Han, X, D Angelo, C, Otamendi, A, Cifuente, J.O, de Astigarraga, E, Ochoa-Lizarralde, B, Grininger, M, Routier, F.H, Guerin, M.E, Fuehring, J, Etxebeste, O, Connell, S.R. | | Deposit date: | 2022-12-16 | | Release date: | 2023-06-28 | | Last modified: | 2024-07-24 | | Method: | ELECTRON MICROSCOPY (3.98 Å) | | Cite: | CryoEM analysis of the essential native UDP-glucose pyrophosphorylase from Aspergillus nidulans reveals key conformations for activity regulation and function.
Mbio, 14, 2023
|
|
7Q9M
 | | Beta-53 fab in complex with SARS-CoV-2 beta-Spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-53 fab heavy chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2021-11-12 | | Release date: | 2021-12-15 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Cell Host Microbe, 30, 2022
|
|
7Q9P
 | | Beta-06 fab in complex with SARS-CoV-2 beta-Spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-06 heavy chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2021-11-12 | | Release date: | 2021-12-15 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (4.5 Å) | | Cite: | The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Cell Host Microbe, 30, 2022
|
|
7Q9J
 | | Beta-26 fab in complex with SARS-CoV-2 beta-Spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-26 heavy chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2021-11-12 | | Release date: | 2021-12-15 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Cell Host Microbe, 30, 2022
|
|
7Q9F
 | | Beta-50 fab in complex with SARS-CoV-2 beta-Spike glycoprotein | | 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: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2021-11-12 | | Release date: | 2021-12-15 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Cell Host Microbe, 30, 2022
|
|
8PPK
 | | Bat-Hp-CoV Nsp1 and eIF1 bound to the human 40S small ribosomal subunit | | Descriptor: | 18S rRNA, 40S ribosomal protein S10, 40S ribosomal protein S11, ... | | Authors: | Schubert, K, Karousis, E.D, Ban, I, Lapointe, C.P, Leibundgut, M, Baeumlin, E, Kummerant, E, Scaiola, A, Schoenhut, T, Ziegelmueller, J, Puglisi, J.D, Muehlemann, O, Ban, N. | | Deposit date: | 2023-07-07 | | Release date: | 2023-10-18 | | Last modified: | 2024-04-24 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Universal features of Nsp1-mediated translational shutdown by coronaviruses.
Mol.Cell, 83, 2023
|
|
7Q6E
 | | Beta049 fab in complex with SARS-CoV2 beta-Spike glycoprotein, The Beta mAb response underscores the antigenic distance to other SARS-CoV-2 variants | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-49 heavy chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2021-11-07 | | Release date: | 2021-12-15 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Cell Host Microbe, 30, 2022
|
|
6POL
 | | Crystal structure of the human NELL1 EGF1-3-Robo3 FN1 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, GLYCEROL, ... | | Authors: | Wang, J, Pak, J.S, Ozkan, E. | | Deposit date: | 2019-07-04 | | Release date: | 2020-05-06 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | NELL2-Robo3 complex structure reveals mechanisms of receptor activation for axon guidance.
Nat Commun, 11, 2020
|
|
7Q9I
 | | Beta-43 fab in complex with SARS-CoV-2 beta-Spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-43 heavy chain, ... | | Authors: | Duyvesteyn, H.M.E, Ren, J, Stuart, D.I. | | Deposit date: | 2021-11-12 | | Release date: | 2021-12-15 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (4.9 Å) | | Cite: | The antibody response to SARS-CoV-2 Beta underscores the antigenic distance to other variants.
Cell Host Microbe, 30, 2022
|
|
8BV0
 | | Binary complex between the NB-ARC domain from the Tomato immune receptor NRC1 and the SPRY domain-containing effector SS15 from the potato cyst nematode | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, NRC1, Truncated secreted SPRY domain-containing protein 15 (Fragment) | | Authors: | Contreras, M.P, Pai, H, Muniyandi, S, Toghani, A, Lawson, D.M, Tumtas, Y, Duggan, C, Yuen, E.L.H, Stevenson, C.E.M, Harant, A, Wu, C.H, Bozkurt, T.O, Kamoun, S, Derevnina, L. | | Deposit date: | 2022-12-01 | | Release date: | 2022-12-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Resurrection of plant disease resistance proteins via helper NLR bioengineering.
Sci Adv, 9, 2023
|
|
