9C0Z
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![BU of 9c0z by Molmil](/molmil-images/mine/9c0z) | Clathrin terminal domain complexed with pitstop 2d | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | Authors: | Bulut, H, Horatscheck, A, Krauss, M, Santos, K.F, McCluskey, A, Wahl, C.W, Nazare, M, Haucke, V. | Deposit date: | 2024-05-28 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Acute inhibition of clathrin-mediated endocytosis by next-generation small molecule inhibitors of clathrin function To Be Published
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1VRM
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7YC9
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![BU of 7yc9 by Molmil](/molmil-images/mine/7yc9) | Co-crystal structure of BTK kinase domain with inhibitor | Descriptor: | (7~{S})-2-(4-bromanyl-3,5-dimethoxy-phenyl)-7-(1-propanoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide, 1,2-ETHANEDIOL, Tyrosine-protein kinase BTK | Authors: | Zhou, X. | Deposit date: | 2022-07-01 | Release date: | 2023-05-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of BGB-8035, a Highly Selective Covalent Inhibitor of Bruton's Tyrosine Kinase for B-Cell Malignancies and Autoimmune Diseases. J.Med.Chem., 66, 2023
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4FE1
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![BU of 4fe1 by Molmil](/molmil-images/mine/4fe1) | Improving the Accuracy of Macromolecular Structure Refinement at 7 A Resolution | Descriptor: | 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, BETA-CAROTENE, ... | Authors: | Fromme, R, Adams, P.D, Fromme, P, Levitt, M, Schroeder, G.F, Brunger, A.T. | Deposit date: | 2012-05-29 | Release date: | 2012-08-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (4.9228 Å) | Cite: | Improving the accuracy of macromolecular structure refinement at 7 A resolution. Structure, 20, 2012
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2FNO
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5DP4
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![BU of 5dp4 by Molmil](/molmil-images/mine/5dp4) | Crystal Structure of EV71 3C Proteinase in complex with compound 3 | Descriptor: | 3C proteinase, ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | Authors: | Wu, C, Zhang, L, Li, P, Cai, Q, Peng, X, Li, N, Cai, Y, Li, J, Lin, T. | Deposit date: | 2015-09-12 | Release date: | 2016-03-30 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | Fragment-wise design of inhibitors to 3C proteinase from enterovirus 71 Biochim.Biophys.Acta, 1860, 2016
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4NZZ
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6ZJ8
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3C0F
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![BU of 3c0f by Molmil](/molmil-images/mine/3c0f) | Crystal Structure of a novel non-Pfam protein AF1514 from Archeoglobus fulgidus DSM 4304 solved by S-SAD using a Cr X-ray source | Descriptor: | Uncharacterized protein AF_1514 | Authors: | Li, Y, Bahti, P, Shaw, N, Song, G, Yin, J, Zhu, J.-Y, Zhang, H, Xu, H, Wang, B.-C, Liu, Z.-J. | Deposit date: | 2008-01-20 | Release date: | 2008-02-05 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Crystal structure of a novel non-Pfam protein AF1514 from Archeoglobus fulgidus DSM 4304 solved by S-SAD using a Cr X-ray source. Proteins, 71, 2008
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8ETR
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![BU of 8etr by Molmil](/molmil-images/mine/8etr) | CryoEM Structure of NLRP3 NACHT domain in complex with G2394 | Descriptor: | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Murray, J.M, Johnson, M.C. | Deposit date: | 2022-10-17 | Release date: | 2022-11-02 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor. J.Med.Chem., 65, 2022
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6K0R
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![BU of 6k0r by Molmil](/molmil-images/mine/6k0r) | Ruvbl1-Ruvbl2 with truncated domain II in complex with phosphorylated Cordycepin | Descriptor: | 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Zhang, W, Chen, L, Li, W, Ju, D, Huang, N, Zhang, E. | Deposit date: | 2019-05-07 | Release date: | 2020-05-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.502 Å) | Cite: | Chemical perturbations reveal that RUVBL2 regulates the circadian phase in mammals. Sci Transl Med, 12, 2020
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7CMZ
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![BU of 7cmz by Molmil](/molmil-images/mine/7cmz) | Crystal Structure of BRCT7/8 in Complex with the APS Motif of PHF8 | Descriptor: | DNA topoisomerase 2-binding protein 1, Histone lysine demethylase PHF8, POTASSIUM ION, ... | Authors: | Che, S.Y, Ma, S, Cao, C, Yao, Z, Shi, L, Yang, N. | Deposit date: | 2020-07-29 | Release date: | 2021-03-17 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.695 Å) | Cite: | PHF8-promoted TOPBP1 demethylation drives ATR activation and preserves genome stability. Sci Adv, 7, 2021
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4O2P
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![BU of 4o2p by Molmil](/molmil-images/mine/4o2p) | Kinase domain of cSrc in complex with a substituted pyrazolopyrimidine | Descriptor: | 1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Proto-oncogene tyrosine-protein kinase Src | Authors: | Richters, A, Rauh, D. | Deposit date: | 2013-12-17 | Release date: | 2015-03-04 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma. J.Med.Chem., 58, 2015
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6QV1
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![BU of 6qv1 by Molmil](/molmil-images/mine/6qv1) | Structure of ATPgS-bound outward-facing TM287/288 in complex with nanobody Nb_TM1 | Descriptor: | ABC transporter, ATP-binding protein, MAGNESIUM ION, ... | Authors: | Hutter, C.A.J, Huerlimann, L.M, Zimmermann, I, Egloff, P, Seeger, M.A. | Deposit date: | 2019-03-01 | Release date: | 2019-05-29 | Last modified: | 2019-06-05 | Method: | X-RAY DIFFRACTION (3.48 Å) | Cite: | The extracellular gate shapes the energy profile of an ABC exporter. Nat Commun, 10, 2019
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6QV2
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![BU of 6qv2 by Molmil](/molmil-images/mine/6qv2) | Structure of ATPgS-bound outward-facing TM287/288 in complex with nanobody Nb_TM#2 | Descriptor: | ABC transporter, ATP-binding protein, MAGNESIUM ION, ... | Authors: | Hutter, C.A.J, Huerlimann, L.M, Zimmermann, I, Egloff, P, Seeger, M.A. | Deposit date: | 2019-03-01 | Release date: | 2019-05-29 | Last modified: | 2019-06-05 | Method: | X-RAY DIFFRACTION (4.23 Å) | Cite: | The extracellular gate shapes the energy profile of an ABC exporter. Nat Commun, 10, 2019
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7LMX
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![BU of 7lmx by Molmil](/molmil-images/mine/7lmx) | A HIGHLY SPECIFIC INHIBITOR OF INTEGRIN ALPHA-V BETA-6 WITH A DISULFIDE | Descriptor: | Integrin inhibitor | Authors: | Dong, X, Bera, A.K, Roy, A, Shi, L, Springer, T.A, Baker, D. | Deposit date: | 2021-02-06 | Release date: | 2022-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8. Nat Commun, 14, 2023
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7LMV
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![BU of 7lmv by Molmil](/molmil-images/mine/7lmv) | SPECIFIC INHIBITOR OF INTEGRIN ALPHA-V BETA-6 | Descriptor: | Integrin inhibitor | Authors: | Dong, X, Bera, A.K, Roy, A, Shi, L, Springer, T.A, Baker, D. | Deposit date: | 2021-02-05 | Release date: | 2022-08-10 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8. Nat Commun, 14, 2023
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6QUZ
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![BU of 6quz by Molmil](/molmil-images/mine/6quz) | Structure of ATPgS-bound outward-facing TM287/288 in complex with sybody Sb_TM35 | Descriptor: | ABC transporter, ATP-binding protein, MAGNESIUM ION, ... | Authors: | Hutter, C.A.J, Huerlimann, L.M, Zimmermann, I, Egloff, P, Seeger, M.A. | Deposit date: | 2019-03-01 | Release date: | 2019-05-29 | Last modified: | 2019-06-05 | Method: | X-RAY DIFFRACTION (3.21 Å) | Cite: | The extracellular gate shapes the energy profile of an ABC exporter. Nat Commun, 10, 2019
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6KTC
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![BU of 6ktc by Molmil](/molmil-images/mine/6ktc) | Crystal structure of YBX1 CSD with m5C RNA | Descriptor: | Nuclease-sensitive element-binding protein 1, RNA (5'-R(P*GP*(5MC)P*CP*U)-3') | Authors: | Zou, F, Li, S. | Deposit date: | 2019-08-27 | Release date: | 2020-02-05 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.008 Å) | Cite: | DrosophilaYBX1 homolog YPS promotes ovarian germ line stem cell development by preferentially recognizing 5-methylcytosine RNAs. Proc.Natl.Acad.Sci.USA, 117, 2020
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6KUG
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![BU of 6kug by Molmil](/molmil-images/mine/6kug) | Crystal structure of YBX1 CSD with RNA | Descriptor: | Nuclease-sensitive element-binding protein 1, RNA (5'-R(P*GP*CP*CP*U)-3') | Authors: | Zou, F, Li, S. | Deposit date: | 2019-09-02 | Release date: | 2020-02-05 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | DrosophilaYBX1 homolog YPS promotes ovarian germ line stem cell development by preferentially recognizing 5-methylcytosine RNAs. Proc.Natl.Acad.Sci.USA, 117, 2020
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6D3W
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![BU of 6d3w by Molmil](/molmil-images/mine/6d3w) | Chromosomal trehalose-6-phosphate phosphatase from P. aeruginosa | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CALCIUM ION, ... | Authors: | Hofmann, A, Cross, M, Park, S.-Y. | Deposit date: | 2018-04-17 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Trehalose 6-phosphate phosphatases of Pseudomonas aeruginosa. FASEB J., 32, 2018
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6D3V
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![BU of 6d3v by Molmil](/molmil-images/mine/6d3v) | Chromosomal trehalose-6-phosphate phosphatase from P. aeruginosa | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, NICKEL (II) ION, ... | Authors: | Hofmann, A, Cross, M, Park, S.-Y. | Deposit date: | 2018-04-17 | Release date: | 2018-05-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Trehalose 6-phosphate phosphatases of Pseudomonas aeruginosa. FASEB J., 32, 2018
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4TZR
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![BU of 4tzr by Molmil](/molmil-images/mine/4tzr) | Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1561 | Descriptor: | 1-{4-amino-3-[2-(cyclopropyloxy)quinolin-6-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}-2-methylpropan-2-ol, Calmodulin-domain protein kinase 1 | Authors: | Merritt, E.A. | Deposit date: | 2014-07-10 | Release date: | 2014-08-27 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of an Orally Available and Central Nervous System (CNS) Penetrant Toxoplasma gondii Calcium-Dependent Protein Kinase 1 (TgCDPK1) Inhibitor with Minimal Human Ether-a-go-go-Related Gene (hERG) Activity for the Treatment of Toxoplasmosis. J. Med. Chem., 59, 2016
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8RI9
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![BU of 8ri9 by Molmil](/molmil-images/mine/8ri9) | Late alpha-Synuclein fibril structure from liquid-liquid phase separations. | Descriptor: | Alpha-synuclein | Authors: | De Simone, A, Barritt, J.D, Chen, S, Cascella, R, Cecchi, C, Bigi, A, Jarvis, J.A, Chiti, F, Dobson, C.M, Fusco, G. | Deposit date: | 2023-12-18 | Release date: | 2024-03-06 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Structure-Toxicity Relationship in Intermediate Fibrils from alpha-Synuclein Condensates. J.Am.Chem.Soc., 146, 2024
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7WJL
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![BU of 7wjl by Molmil](/molmil-images/mine/7wjl) | Crystal structure of S. cerevisiae Hos3 | Descriptor: | ACETATE ION, Histone deacetylase HOS3, ZINC ION | Authors: | Pang, N.N, Che, S.Y, Yang, N. | Deposit date: | 2022-01-07 | Release date: | 2023-01-11 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural characterization of fungus-specific histone deacetylase Hos3 provides insights into developing selective inhibitors with antifungal activity. J.Biol.Chem., 298, 2022
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