6LYR
 
 | | Structure of the BAM complex | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Xiao, L, Huang, Y. | | Deposit date: | 2020-02-15 | | Release date: | 2021-01-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.28 Å) | | Cite: | Structures of the beta-barrel assembly machine recognizing outer membrane protein substrates.
Faseb J., 35, 2021
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6LYU
 | | Structure of the BAM complex | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Xiao, L, Huang, Y. | | Deposit date: | 2020-02-15 | | Release date: | 2021-01-13 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (4.2 Å) | | Cite: | Structures of the beta-barrel assembly machine recognizing outer membrane protein substrates.
Faseb J., 35, 2021
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6LYQ
 | | Structure of the BAM complex | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Xiao, L, Huang, Y. | | Deposit date: | 2020-02-15 | | Release date: | 2021-01-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.19 Å) | | Cite: | Structures of the beta-barrel assembly machine recognizing outer membrane protein substrates.
Faseb J., 35, 2021
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6LYS
 | | Structure of the BAM complex | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Xiao, L, Huang, Y. | | Deposit date: | 2020-02-15 | | Release date: | 2021-01-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Structures of the beta-barrel assembly machine recognizing outer membrane protein substrates.
Faseb J., 35, 2021
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8ERT
 | | NLRP3 PYD filament | | Descriptor: | NACHT, LRR and PYD domains-containing protein 3 | | Authors: | Wu, H, Xiao, L. | | Deposit date: | 2022-10-12 | | Release date: | 2022-12-14 | | Last modified: | 2023-02-01 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Cryo-EM structures of the active NLRP3 inflammasome disc.
Nature, 613, 2023
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6DCG
 | | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | | Descriptor: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | | Deposit date: | 2018-05-06 | | Release date: | 2018-08-08 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
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3UI7
 | | Discovery of orally active pyrazoloquinoline as a potent PDE10 inhibitor for the management of schizophrenia | | Descriptor: | 6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, ZINC ION, ... | | Authors: | Yang, S, Smotryski, J, Mcelroy, W, Ho, G, Tulshian, D, Greenlee, W.J, Hodgson, R, Xiao, L, Hruza, A. | | Deposit date: | 2011-11-04 | | Release date: | 2011-12-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Discovery of orally active pyrazoloquinolines as potent PDE10 inhibitors for the management of schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
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3UUO
 | | The discovery of potent, selectivity, and orally bioavailable pyrozoloquinolines as PDE10 inhibitors for the treatment of Schizophrenia | | Descriptor: | 6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Ho, G.D, Yang, S, Smotryski, J, Bercovici, A, Nechuta, T, Smith, E.M, McElroy, W, Tan, Z, Tulshian, D, Mckittrick, B, Greenlee, W.J, Hruza, A, Xiao, L, Rindgen, D, Guzzi, M, Zhang, X, Bleickardt, C, Mullins, D, Hodgson, R. | | Deposit date: | 2011-11-28 | | Release date: | 2012-01-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | The discovery of potent, selective, and orally active pyrazoloquinolines as PDE10A inhibitors for the treatment of Schizophrenia.
Bioorg.Med.Chem.Lett., 22, 2012
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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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1R55
 | | Crystal structure of the catalytic domain of human ADAM 33 | | Descriptor: | (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ADAM 33, CALCIUM ION, ... | | Authors: | Orth, P, Reichert, P, Wang, W, Prosise, W.W, Yarosh-Tomaine, T, Hammond, G, Xiao, L, Mirza, U.A, Zou, J, Strickland, C, Taremi, S.S, Le, H.V, Madison, V. | | Deposit date: | 2003-10-09 | | Release date: | 2004-10-12 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystal structre of the catalytic domain of human ADAM33
J.Mol.Biol., 335, 2004
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1R54
 | | Crystal structure of the catalytic domain of human ADAM33 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADAM 33, CALCIUM ION, ... | | Authors: | Orth, P, Reicher, P, Wang, W, Prosise, W.W, Yarosh-Tomaine, T, Hammond, G, Xiao, L, Mirza, U.A, Zou, J, Strickland, C, Taremi, S.S. | | Deposit date: | 2003-10-09 | | Release date: | 2004-10-12 | | Last modified: | 2021-10-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structre of the catalytic domain of human ADAM33
J.Mol.Biol., 335, 2004
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5U6I
 | | Discovery of MLi-2, an Orally Available and Selective LRRK2 Inhibitor that Reduces Brain Kinase Activity | | Descriptor: | 3-[2-(morpholin-4-yl)pyridin-4-yl]-5-[(propan-2-yl)oxy]-1H-indazole, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Scott, J.D, DeMong, D.E, Fell, M.J, Mirescu, C, Basu, K, Greshock, T.J, Morrow, J.A, Xiao, L, Hruza, A, Harris, J, Tiscia, H.E, Chang, R.K, Embrey, M.W, McCauley, J.A, Li, W, Lin, S, Liu, H, Dai, X, Baptista, M, Agnihotri, G, Columbus, J, Mei, H, Poirier, M, Zhou, X, Lin, Y, Yin, Z, Sanders, J.M, Drolet, R.E, Kern, J.T, Kennedy, M.E, Parker, E.M, Stamford, A.W, Nargund, R, Miller, M.W. | | Deposit date: | 2016-12-08 | | Release date: | 2017-03-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Discovery of a 3-(4-Pyrimidinyl) Indazole (MLi-2), an Orally Available and Selective Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitor that Reduces Brain Kinase Activity.
J. Med. Chem., 60, 2017
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7L1U
 | | Orexin Receptor 2 (OX2R) in Complex with G Protein and Natural Peptide-Agonist Orexin B (OxB) | | Descriptor: | Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | | Deposit date: | 2020-12-15 | | Release date: | 2021-02-10 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation.
Nat Commun, 12, 2021
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7L1V
 | | Orexin Receptor 2 (OX2R) in Complex with G Protein and Small-Molecule Agonist Compound 1 | | Descriptor: | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide, Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | | Deposit date: | 2020-12-15 | | Release date: | 2021-02-10 | | Last modified: | 2021-02-17 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation.
Nat Commun, 12, 2021
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4NP4
 | | Clostridium difficile toxin B CROP domain in complex with FAB domains of neutralizing antibody bezlotoxumab | | Descriptor: | Toxin B, bezlotoxumab heavy chain, bezlotoxumab light chain | | Authors: | Orth, P, Xiao, L, Hernandez, L.D, Reichert, P, Sheth, P, Beaumont, M, Murgolo, N, Ermakov, G, DiNunzio, E, Racine, F, Karczewski, J, Secore, S, Ingram, R.N, Mayhood, T, Strickland, C, Therien, A.G. | | Deposit date: | 2013-11-20 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Mechanism of Action and Epitopes of Clostridium difficile Toxin B-neutralizing Antibody Bezlotoxumab Revealed by X-ray Crystallography.
J.Biol.Chem., 289, 2014
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4QYY
 | | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | | Descriptor: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | | Deposit date: | 2014-07-26 | | Release date: | 2014-11-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
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3JZI
 | | Crystal structure of biotin carboxylase from E. Coli in complex with benzimidazole series | | Descriptor: | 7-amino-2-[(2-chlorobenzyl)amino]-1-{[(1S,2S)-2-hydroxycycloheptyl]methyl}-1H-benzimidazole-5-carboxamide, Biotin carboxylase | | Authors: | Cheng, C, Shipps, G.W, Yang, Z, Sun, B, Kawahata, N, Soucy, K, Soriano, A, Orth, P, Xiao, L, Mann, P, Black, T. | | Deposit date: | 2009-09-23 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Discovery and optimization of antibacterial AccC inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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8EJ4
 | | Cryo-EM structure of the active NLRP3 inflammasome disk | | Descriptor: | MAGNESIUM ION, NACHT, LRR and PYD domains-containing protein 3, ... | | Authors: | Hao, W, Le, X. | | Deposit date: | 2022-09-16 | | Release date: | 2022-12-14 | | Last modified: | 2023-02-01 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Cryo-EM structures of the active NLRP3 inflammasome disc.
Nature, 613, 2023
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6IRL
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6KX9
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7YUI
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7YUJ
 | | Crystal structure of HOIL-1L(365-510) | | Descriptor: | DI(HYDROXYETHYL)ETHER, RanBP-type and C3HC4-type zinc finger-containing protein 1, ZINC ION | | Authors: | Xiao, L, Pan, L. | | Deposit date: | 2022-08-17 | | Release date: | 2023-08-30 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.865 Å) | | Cite: | Mechanistic insights into the enzymatic activity of E3 ligase HOIL-1L and its regulation by the linear ubiquitin chain binding.
Sci Adv, 9, 2023
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4TOT
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4WAF
 | | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2014-08-29 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5ENZ
 | | S. aureus MnaA-UDP co-structure | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Chemical Genetic Analysis and Functional Characterization of Staphylococcal Wall Teichoic Acid 2-Epimerases Reveals Unconventional Antibiotic Drug Targets.
Plos Pathog., 12, 2016
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