4DFF
 
 | | The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia | | Descriptor: | 8,9-dimethoxy-1-(1,3-thiazol-5-yl)-5,6-dihydroimidazo[5,1-a]isoquinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Ho, G.D, Seganish, W.M, Bercovici, A, Tulshian, D, Greenlee, W.J, Van Rijn, R, Hruza, A, Xiao, L, Rindgen, D, Mullins, D, Guzzi, M, Zhang, X, Bleichardt, C, Hodgson, R. | | Deposit date: | 2012-01-23 | | Release date: | 2012-03-14 | | Last modified: | 2012-04-04 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | The SAR development of dihydroimidazoisoquinoline derivatives as phosphodiesterase 10A inhibitors for the treatment of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
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4DDL
 | | PDE10a Crystal Structure Complexed with Novel Inhibitor | | Descriptor: | 2-{1-[5-(6,7-dimethoxycinnolin-4-yl)-3-methylpyridin-2-yl]piperidin-4-yl}propan-2-ol, SULFATE ION, ZINC ION, ... | | Authors: | Chmait, S, Jordan, S, Zhang, J. | | Deposit date: | 2012-01-18 | | Release date: | 2012-03-21 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Discovery of potent, selective, and metabolically stable 4-(pyridin-3-yl)cinnolines as novel phosphodiesterase 10A (PDE10A) inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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5TKB
 | | CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 4D IN COMPLEX WITH A TETRAFLUORANLINE COMPOUND | | Descriptor: | ETHANOL, MAGNESIUM ION, N-[(2R)-2,3-dihydroxy-2-methylpropyl]-8-(methylamino)-6-[(2,3,5,6-tetrafluorophenyl)amino]imidazo[1,2-b]pyridazine-3-carboxamide, ... | | Authors: | Sack, J.S. | | Deposit date: | 2016-10-06 | | Release date: | 2016-12-28 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Identification of imidazo[1,2-b]pyridazine TYK2 pseudokinase ligands as potent and selective allosteric inhibitors of TYK2 signalling.
Medchemcomm, 8, 2017
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8B7I
 | | Human HSP90 alpha ATP Binding Domain, ATP-lid open conformation, R60A | | Descriptor: | HSP90AA1 protein | | Authors: | Rioual, E, Henot, F, Favier, A, Macek, P, Crublet, E, Josso, P, Brutscher, B, Frech, M, Gans, P, Loison, C, Boisbouvier, J. | | Deposit date: | 2022-09-30 | | Release date: | 2022-11-16 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Visualizing the transiently populated closed-state of human HSP90 ATP binding domain.
Nat Commun, 13, 2022
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7RY6
 | | Solution NMR structural bundle of the first cyclization domain from yersiniabactin synthetase (Cy1) impacted by dynamics | | Descriptor: | HMWP2 nonribosomal peptide synthetase | | Authors: | Kancherla, A.K, Mishra, S.H, Marincin, K.A, Nerli, S, Sgourakis, N.G, Dowling, D.P, Bouvignies, G, Frueh, D.P. | | Deposit date: | 2021-08-24 | | Release date: | 2022-07-13 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Global protein dynamics as communication sensors in peptide synthetase domains.
Sci Adv, 8, 2022
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1S26
 | | Structure of Anthrax Edema Factor-Calmodulin-alpha,beta-methyleneadenosine 5'-triphosphate Complex Reveals an Alternative Mode of ATP Binding to the Catalytic Site | | Descriptor: | CALCIUM ION, Calmodulin, Calmodulin-sensitive adenylate cyclase, ... | | Authors: | Shen, Y, Zhukovskaya, N.L, Bohm, A, Tang, W.-J. | | Deposit date: | 2004-01-08 | | Release date: | 2004-04-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Structure of anthrax edema factor-calmodulin-adenosine-5'-(alpha,beta-methylene)-triphosphate complex reveals an alternative mode of ATP binding to the catalytic site
Biochem.Biophys.Res.Commun., 317, 2004
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6GQ6
 | | Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Heat shock protein HSP 90-alpha, MAGNESIUM ION | | Authors: | Tassone, G, Pozzi, C, Mangani, S, Botta, M. | | Deposit date: | 2018-06-07 | | Release date: | 2018-10-03 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6K4V
 | | The solution structure of the smart chimeric peptide G6 | | Descriptor: | smart chimeric peptide G6 | | Authors: | Wang, J.H, Liu, X.H. | | Deposit date: | 2019-05-27 | | Release date: | 2019-06-12 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Development of chimeric peptides to facilitate the neutralisation of lipopolysaccharides during bactericidal targeting of multidrug-resistant Escherichia coli.
Commun Biol, 3, 2020
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8UZW
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4X2D
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8UIN
 | | Structure of the C3bBb-albicin complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Albicin, ... | | Authors: | Andersen, J.F, Lei, H. | | Deposit date: | 2023-10-10 | | Release date: | 2024-05-08 | | Last modified: | 2024-06-12 | | Method: | ELECTRON MICROSCOPY (3.86 Å) | | Cite: | Mechanism of complement inhibition by a mosquito protein revealed through cryo-EM.
Commun Biol, 7, 2024
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4X4V
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4X4R
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5U6O
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6KZM
 | | GluK3 receptor complex with kainate | | Descriptor: | Glutamate receptor ionotropic, kainate 3 | | Authors: | Kumar, J, Kumari, J, Burada, A.P. | | Deposit date: | 2019-09-24 | | Release date: | 2020-03-04 | | Method: | ELECTRON MICROSCOPY (9.6 Å) | | Cite: | Structural dynamics of the GluK3-kainate receptor neurotransmitter binding domains revealed by cryo-EM.
Int.J.Biol.Macromol., 149, 2020
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6L6F
 | | GluK3 receptor complex with UBP301 | | Descriptor: | Glutamate receptor ionotropic, kainate 3 | | Authors: | Kumar, J, Kumari, J, Burada, A.P. | | Deposit date: | 2019-10-28 | | Release date: | 2020-03-04 | | Method: | ELECTRON MICROSCOPY (10.6 Å) | | Cite: | Structural dynamics of the GluK3-kainate receptor neurotransmitter binding domains revealed by cryo-EM.
Int.J.Biol.Macromol., 149, 2020
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8BHT
 | | ABCG2 turnover-1 state with tariquidar bound | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Broad substrate specificity ATP-binding cassette transporter ABCG2, CHOLESTEROL, ... | | Authors: | Yu, Q, Kowal, J, Tajkhorshid, E, Locher, K.P. | | Deposit date: | 2022-10-31 | | Release date: | 2023-01-11 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Differential dynamics and direct interaction of bound ligands with lipids in multidrug transporter ABCG2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8BI0
 | | ABCG2 turnover-2 state with tariquidar bound | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, Broad substrate specificity ATP-binding cassette transporter ABCG2, CHOLESTEROL, ... | | Authors: | Yu, Q, Kowal, J, Tajkhorshid, E, Locher, K.P. | | Deposit date: | 2022-11-01 | | Release date: | 2023-01-11 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Differential dynamics and direct interaction of bound ligands with lipids in multidrug transporter ABCG2.
Proc.Natl.Acad.Sci.USA, 120, 2023
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6SGX
 | | Structure of protomer 1 of the ESX-3 core complex | | Descriptor: | ESX-3 secretion system EccB3, ESX-3 secretion system protein EccC3, ESX-3 secretion system protein EccD3, ... | | Authors: | Famelis, N, Rivera-Calzada, A, Llorca, O, Geibel, S. | | Deposit date: | 2019-08-05 | | Release date: | 2019-10-09 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Architecture of the mycobacterial type VII secretion system.
Nature, 576, 2019
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6SGY
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8BWB
 | | Spider toxin Pha1b (PnTx3-6) from Phoneutria nigriventer targeting CaV2.x calcium channels and TRPA1 channel | | Descriptor: | Omega-ctenitoxin-Pn4a | | Authors: | Mironov, P.A, Chernaya, E.M, Paramonov, A.S, Shenkarev, Z.O. | | Deposit date: | 2022-12-06 | | Release date: | 2023-06-21 | | Last modified: | 2023-07-05 | | Method: | SOLUTION NMR | | Cite: | Recombinant Production, NMR Solution Structure, and Membrane Interaction of the Ph alpha 1 beta Toxin, a TRPA1 Modulator from the Brazilian Armed Spider Phoneutria nigriventer .
Toxins, 15, 2023
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6SGW
 | | Structure of the ESX-3 core complex | | Descriptor: | ESX-3 secretion system ATPase EccB3, ESX-3 secretion system protein EccC3, ESX-3 secretion system protein EccD3, ... | | Authors: | Famelis, N, Rivera-Calzada, A, Llorca, O, Geibel, S. | | Deposit date: | 2019-08-05 | | Release date: | 2019-10-09 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Architecture of the mycobacterial type VII secretion system.
Nature, 576, 2019
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6SGZ
 | | Structure of protomer 2 of the ESX-3 core complex | | Descriptor: | ESX-3 secretion system ATPase EccB3, ESX-3 secretion system protein EccC3, ESX-3 secretion system protein EccD3, ... | | Authors: | Famelis, N, Rivera-Calzada, A, Llorca, O, Geibel, S. | | Deposit date: | 2019-08-05 | | Release date: | 2019-10-09 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Architecture of the mycobacterial type VII secretion system.
Nature, 576, 2019
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7N6W
 | | Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U2 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806 | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, S, Wang, K, Mao, Y. | | Deposit date: | 2021-06-09 | | Release date: | 2021-09-22 | | Last modified: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (4.7 Å) | | Cite: | Asymmetric Structures and Conformational Plasticity of the Uncleaved Full-Length Human Immunodeficiency Virus Envelope Glycoprotein Trimer.
J.Virol., 95, 2021
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7N6U
 | | Structure of uncleaved HIV-1 JR-FL Env glycoprotein trimer in state U1 bound to small Molecule HIV-1 Entry Inhibitor BMS-378806 | | Descriptor: | 1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Zhang, S, Wang, K, Mao, Y. | | Deposit date: | 2021-06-09 | | Release date: | 2021-09-22 | | Last modified: | 2021-12-08 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Asymmetric Structures and Conformational Plasticity of the Uncleaved Full-Length Human Immunodeficiency Virus Envelope Glycoprotein Trimer.
J.Virol., 95, 2021
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