7SPO
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![BU of 7spo by Molmil](/molmil-images/mine/7spo) | Crystal structure of the SARS-CoV-2 receptor binding domain in complex with VNAR 3B4 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ... | Authors: | Shi, K, Aihara, H. | Deposit date: | 2021-11-02 | Release date: | 2022-01-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Mechanisms of SARS-CoV-2 neutralization by shark variable new antigen receptors elucidated through X-ray crystallography. Nat Commun, 12, 2021
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7SZO
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![BU of 7szo by Molmil](/molmil-images/mine/7szo) | Structure of a bacterial fimbrial tip containing FocH | Descriptor: | Chaperone protein FimC, FimF protein, FimG, ... | Authors: | Stenkamp, R.E, Le Trong, I, Aprikian, P, Sokurenko, E.V. | Deposit date: | 2021-11-29 | Release date: | 2021-12-29 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Recombinant FimH Adhesin Demonstrates How the Allosteric Catch Bond Mechanism Can Support Fast and Strong Bacterial Attachment in the Absence of Shear. J.Mol.Biol., 434, 2022
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4BBX
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![BU of 4bbx by Molmil](/molmil-images/mine/4bbx) | Discovery of a potent, selective and orally active PDE10A inhibitor for the treatment of schizophrenia | Descriptor: | 4-[3-[1-[(2S)-2-methoxypropyl]pyrazol-4-yl]-2-methyl-imidazo[1,2-a]pyrazin-8-yl]morpholine, CAMP AND CAMP-INHIBITED CGMP 3', 5'-CYCLIC PHOSPHODIESTERASE 10A, ... | Authors: | Bartolome-Nebreda, J.M, Conde-Ceide, S, Delgado, F, Martin, M.L, Martinez-Viturro, C.M, Pastor, J, Tong, H.M, Iturrino, L, Macdonald, G.J, Sanderson, W, Megens, A, Langlois, X, Somers, M, Vanhoof, G. | Deposit date: | 2012-09-28 | Release date: | 2013-10-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery of a Potent, Selective and Orally Active Pde10A Inhibitor for the Potential Treatment of Schizophrenia. J.Med.Chem., 57, 2014
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4DXB
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![BU of 4dxb by Molmil](/molmil-images/mine/4dxb) | |
5LQ4
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![BU of 5lq4 by Molmil](/molmil-images/mine/5lq4) | The Structure of ThcOx, the First Oxidase Protein from the Cyanobactin Pathways | Descriptor: | CyaGox, FLAVIN MONONUCLEOTIDE | Authors: | Bent, A.F, Wagner, A, Naismith, J.H. | Deposit date: | 2016-08-16 | Release date: | 2016-11-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure of the cyanobactin oxidase ThcOx from Cyanothece sp. PCC 7425, the first structure to be solved at Diamond Light Source beamline I23 by means of S-SAD. Acta Crystallogr D Struct Biol, 72, 2016
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4DXC
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![BU of 4dxc by Molmil](/molmil-images/mine/4dxc) | |
4E90
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![BU of 4e90 by Molmil](/molmil-images/mine/4e90) | Human phosphodiesterase 9 in complex with inhibitors | Descriptor: | 6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(tetrahydro-2H-pyran-4-yl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Liu, S. | Deposit date: | 2012-03-20 | Release date: | 2013-02-27 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
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3H0E
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![BU of 3h0e by Molmil](/molmil-images/mine/3h0e) | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as Potent Non-Peptidic Inhibitors of Caspase-3 | Descriptor: | (10S)-3,3-dimethyl-8-{[(2S)-2-(phenoxymethyl)pyrrolidin-1-yl]sulfonyl}-2,3,4,10-tetrahydropyrimido[1,2-a]indol-10-ol, Caspase-3 | Authors: | Xu, W. | Deposit date: | 2009-04-09 | Release date: | 2009-11-17 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.997 Å) | Cite: | 3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3 Bioorg.Med.Chem., 17, 2009
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3GQ2
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![BU of 3gq2 by Molmil](/molmil-images/mine/3gq2) | |
3GRL
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![BU of 3grl by Molmil](/molmil-images/mine/3grl) | |
3IR2
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![BU of 3ir2 by Molmil](/molmil-images/mine/3ir2) | |
6CBJ
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![BU of 6cbj by Molmil](/molmil-images/mine/6cbj) | Crystal Structure of DH270.3 Fab in complex with Man9 | Descriptor: | DH270.3 Fab heavy chain, DH270.3 Fab light chain, PHOSPHATE ION, ... | Authors: | Fera, D, Harrison, S.C. | Deposit date: | 2018-02-03 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | HIV envelope V3 region mimic embodies key features of a broadly neutralizing antibody lineage epitope. Nat Commun, 9, 2018
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6CSN
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![BU of 6csn by Molmil](/molmil-images/mine/6csn) | Crystal structure of the designed light-gated anion channel iC++ at pH8.5 | Descriptor: | CHLORIDE ION, OLEIC ACID, RETINAL, ... | Authors: | Kato, H.E, Kim, Y, Yamashita, K, Kobilka, B.K, Deisseroth, K. | Deposit date: | 2018-03-21 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural mechanisms of selectivity and gating in anion channelrhodopsins. Nature, 561, 2018
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6CSM
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![BU of 6csm by Molmil](/molmil-images/mine/6csm) | Crystal structure of the natural light-gated anion channel GtACR1 | Descriptor: | GtACR1, OLEIC ACID, RETINAL | Authors: | Kato, H.E, Kim, Y, Yamashita, K, Kobilka, B.K, Deisseroth, K. | Deposit date: | 2018-03-21 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural mechanisms of selectivity and gating in anion channelrhodopsins. Nature, 561, 2018
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6CBP
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![BU of 6cbp by Molmil](/molmil-images/mine/6cbp) | |
6CSO
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![BU of 6cso by Molmil](/molmil-images/mine/6cso) | Crystal structure of the designed light-gated anion channel iC++ at pH6.5 | Descriptor: | OLEIC ACID, RETINAL, iC++ | Authors: | Kato, H.E, Kim, Y, Yamashita, K, Kobilka, B.K, Deisseroth, K. | Deposit date: | 2018-03-21 | Release date: | 2018-09-05 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural mechanisms of selectivity and gating in anion channelrhodopsins. Nature, 561, 2018
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3JWN
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![BU of 3jwn by Molmil](/molmil-images/mine/3jwn) | Complex of FimC, FimF, FimG and FimH | Descriptor: | Chaperone protein fimC, FimH protein, GLYCEROL, ... | Authors: | Le Trong, I, Aprikian, P, Stenkamp, R.E, Sokurenko, E.V. | Deposit date: | 2009-09-18 | Release date: | 2010-06-16 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.69 Å) | Cite: | Structural basis for mechanical force regulation of the adhesin FimH via finger trap-like beta sheet twisting. Cell(Cambridge,Mass.), 141, 2010
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3A2O
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![BU of 3a2o by Molmil](/molmil-images/mine/3a2o) | Crystal Structure of HIV-1 Protease Complexed with KNI-1689 | Descriptor: | (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop -2-en-1-yl)-1,3-thiazolidine-4-carboxamide, GLYCEROL, PROTEASE | Authors: | Adachi, M, Tamada, T, Hidaka, K, Kimura, T, Kiso, Y, Kuroki, R. | Deposit date: | 2009-05-26 | Release date: | 2010-03-02 | Last modified: | 2024-05-29 | Method: | X-RAY DIFFRACTION (0.88 Å) | Cite: | Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket. J.Med.Chem., 52, 2009
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3CB8
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![BU of 3cb8 by Molmil](/molmil-images/mine/3cb8) | |
6UVS
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![BU of 6uvs by Molmil](/molmil-images/mine/6uvs) | |
4G2L
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![BU of 4g2l by Molmil](/molmil-images/mine/4g2l) | Human PDE9 in complex with selective compound | Descriptor: | 1-cyclopentyl-6-{(1R)-1-[3-(pyrimidin-2-yl)azetidin-1-yl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Liu, S. | Deposit date: | 2012-07-12 | Release date: | 2013-05-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
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4G2J
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![BU of 4g2j by Molmil](/molmil-images/mine/4g2j) | Human pde9 in complex with selective compound | Descriptor: | 1-cyclopentyl-6-[(1R)-1-(3-phenoxyazetidin-1-yl)ethyl]-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A, MAGNESIUM ION, ... | Authors: | Liu, S. | Deposit date: | 2012-07-12 | Release date: | 2013-05-29 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Application of structure-based drug design and parallel chemistry to identify selective, brain penetrant, in vivo active phosphodiesterase 9A inhibitors. J.Med.Chem., 55, 2012
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6UVT
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![BU of 6uvt by Molmil](/molmil-images/mine/6uvt) | |
6UVR
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![BU of 6uvr by Molmil](/molmil-images/mine/6uvr) | |
6V2F
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![BU of 6v2f by Molmil](/molmil-images/mine/6v2f) | Crystal structure of the HIV capsid hexamer bound to the small molecule long-acting inhibitor, GS-6207 | Descriptor: | HIV-1 capsid, N-[(1S)-1-(3-{4-chloro-3-[(methylsulfonyl)amino]-1-(2,2,2-trifluoroethyl)-1H-indazol-7-yl}-6-[3-methyl-3-(methylsulfonyl)but-1-yn-1-yl]pyridin-2-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(3bS,4aR)-5,5-difluoro-3-(trifluoromethyl)-3b,4,4a,5-tetrahydro-1H-cyclopropa[3,4]cyclopenta[1,2-c]pyrazol-1-yl]acetamide | Authors: | Appleby, T.C, Link, J.O, Yant, S.R, Villasenor, A.G, Somoza, J.R, Hu, E.Y, Schroeder, S.D, Cihlar, T. | Deposit date: | 2019-11-22 | Release date: | 2020-07-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Clinical targeting of HIV capsid protein with a long-acting small molecule. Nature, 584, 2020
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