1NME
 
 | | Structure of Casp-3 with tethered salicylate | | Descriptor: | 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID, 3-(2-MERCAPTO-ACETYLAMINO)-4-OXO-PENTANOIC ACID, Caspase-3 | | Authors: | Erlanson, D.A, Lam, J, Wiesmann, C, Luong, T.N, Simmons, B, DeLano, W, Choong, I.C, Flanagan, M, Lee, D, O'Brian, T. | | Deposit date: | 2003-01-09 | | Release date: | 2003-03-11 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | In situ assembly of enzyme inhibitors using extended tethering.
Nat.Biotechnol., 21, 2003
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5FUX
 | | catalytic domain of Thymidine kinase from Trypanosoma brucei with dTMP | | Descriptor: | MAGNESIUM ION, PHOSPHATE ION, THYMDINE KINASE, ... | | Authors: | Timm, J, Valente, M, Castillo-Acosta, V, Balzarini, T, Nettleship, J.E, Rada, H, Wilson, K.S, Gonzalez-Pacanowska, D. | | Deposit date: | 2016-01-31 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Cell Cycle Regulation and Novel Structural Features of Thymidine Kinase, an Essential Enzyme in Trypanosoma Brucei.
Mol.Microbiol., 102, 2016
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5FTQ
 | | Crystal structure of the ALK kinase domain in complex with Cmpd 17 | | Descriptor: | ALK TYROSINE KINASE RECEPTOR, GLYCEROL, N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE | | Authors: | Bossi, R, Canevari, G, Fasolini, M, Menichincheri, M, Ardini, E, Magnaghi, P, Avanzi, N, Banfi, P, Buffa, L, Ceriani, L, Colombo, M, Corti, L, Donati, D, Felder, E, Fiorelli, C, Fiorentini, F, Galvani, A, Isacchi, A, Lombardi Borgia, A, Marchionni, C, Nesi, M, Orrenius, C, Panzeri, A, Perrone, E, Pesenti, E, Rusconi, L, Saccardo, M.B, Vanotti, E, Orsini, P. | | Deposit date: | 2016-01-14 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
J.Med.Chem., 59, 2016
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5FIU
 | | Binding and structural studies of a 5,5-difluoromethyl adenosine nucleoside with the fluorinase enzyme | | Descriptor: | 5'-FLUORO-5'-DEOXY-ADENOSINE SYNTHASE, 5,5-DIFLUOROMETHYL ADENOSINE, L(+)-TARTARIC ACID | | Authors: | Thompson, S, McMahon, S.A, Naismith, J.H, O'Hagan, D. | | Deposit date: | 2015-10-02 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Exploration of a Potential Difluoromethyl-Nucleoside Substrate with the Fluorinase Enzyme.
Bioorg.Chem., 64, 2015
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5G0J
 | | Crystal structure of Danio rerio HDAC6 CD1 and CD2 (linker intact) in complex with Nexturastat A | | Descriptor: | CHLORIDE ION, HDAC6, NEXTURASTAT A, ... | | Authors: | Miyake, Y, Keusch, J.J, Wang, L, Saito, M, Hess, D, Wang, X, Melancon, B.J, Helquist, P, Gut, H, Matthias, P. | | Deposit date: | 2016-03-18 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition
Nat.Chem.Biol., 12, 2016
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4MHA
 | | Crystal structure of the catalytic domain of the proto-oncogene tyrosine-protein kinase MER in complex with inhibitor UNC1817 | | Descriptor: | 2-(butylamino)-4-[(trans-4-hydroxycyclohexyl)amino]-N-(4-sulfamoylbenzyl)pyrimidine-5-carboxamide, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Zhang, W, Mciver, A, Stashko, M.A, Deryckere, D, Branchford, B.R, Hunter, D, Kireev, D.B, Miley, D.B.M, Norris-Drouin, J, Stewart, W.M, Lee, M, Sather, S, Zhou, Y, Dipaola, J.A, Machius, M, Janzen, W.P, Earp, H.S, Graham, D.K, Frye, S, Wang, X. | | Deposit date: | 2013-08-29 | | Release date: | 2014-05-21 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Discovery of Mer specific tyrosine kinase inhibitors for the treatment and prevention of thrombosis.
J.Med.Chem., 56, 2013
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5FOZ
 | | De novo structure of the binary mosquito larvicide BinAB at pH 10 | | Descriptor: | LARVICIDAL TOXIN PROTEIN, SODIUM ION, TOXIN | | Authors: | Colletier, J.P, Sawaya, M.R, Gingery, M, Rodriguez, J.A, Cascio, D, Brewster, A.S, Michels-Clark, T, Boutet, S, Williams, G.J, Messerschmidt, M, DePonte, D.P, Sierra, R.G, Laksmono, H, Koglin, J.E, Hunter, M.S, W Park, H, Uervirojnangkoorn, M, Bideshi, D.L, Brunger, A.T, Federici, B.A, Sauter, N.K, Eisenberg, D.S. | | Deposit date: | 2015-11-26 | | Release date: | 2016-10-05 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | De Novo Phasing with X-Ray Laser Reveals Mosquito Larvicide Binab Structure.
Nature, 539, 2016
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5FIQ
 | | Exonuclease domain-containing 1 (Exd1) in the native conformation | | Descriptor: | EXD1 | | Authors: | Yang, Z, Chen, K.M, Pandey, R.R, Homolka, D, Reuter, M, Rodino Janeiro, B.K, Sachidanandam, R, Fauvarque, M.O, McCarthy, A.A, Pillai, R.S. | | Deposit date: | 2015-10-01 | | Release date: | 2015-12-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Piwi Slicing and Exd1 Drive Biogenesis of Nuclear Pirnas from Cytosolic Targets of the Mouse Pirna Pathway
Mol.Cell, 61, 2016
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4CL3
 | | 1.70 A resolution structure of the malate dehydrogenase from Chloroflexus aurantiacus | | Descriptor: | ACETATE ION, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Talon, R, Madern, D, Girard, E. | | Deposit date: | 2014-01-11 | | Release date: | 2014-02-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | An Experimental Point of View on Hydration/Solvation in Halophilic Proteins.
Front.Microbiol., 5, 2014
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5FM9
 | | human Notch 1, EGF 4-7 | | Descriptor: | CALCIUM ION, NEUROGENIC LOCUS NOTCH HOMOLOG PROTEIN 1 | | Authors: | Weisshuhn, P.C, Sheppard, D, Taylor, P, Whiteman, P, Lea, S.M, Handford, P.A, Redfield, C. | | Deposit date: | 2015-11-02 | | Release date: | 2016-04-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Non-Linear and Flexible Regions of the Human Notch1 Extracellular Domain Revealed by High-Resolution Structural Studies.
Structure, 24, 2016
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5FNU
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-(7-methoxy-1-methyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(4-methyl-3-(((R)-4-methyl-1,1-dioxido-3,4-dihydro-2H-benzo[b][1,4,5]oxathiazepin-2-yl)methyl)phenyl)propanoic acid, CHLORIDE ION, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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5G0I
 | | Crystal structure of Danio rerio HDAC6 CD1 and CD2 (linker cleaved) in complex with Nexturastat A | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, HDAC6, ... | | Authors: | Miyake, Y, Keusch, J.J, Wang, L, Saito, M, Hess, D, Wang, X, Melancon, B.J, Helquist, P, Gut, H, Matthias, P. | | Deposit date: | 2016-03-18 | | Release date: | 2016-07-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structural Insights Into Hdac6 Tubulin Deacetylation and its Selective Inhibition
Nat.Chem.Biol., 12, 2016
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3SGM
 | | Bromoderivative-2 of amyloid-related segment of alphaB-crystallin residues 90-100 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Alpha-crystallin B chain | | Authors: | Laganowsky, A, Sawaya, M.R, Cascio, D, Eisenberg, D. | | Deposit date: | 2011-06-15 | | Release date: | 2012-03-21 | | Method: | X-RAY DIFFRACTION (1.7006 Å) | | Cite: | Atomic view of a toxic amyloid small oligomer.
Science, 335, 2012
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1OEO
 | | PTP1B with the catalytic cysteine oxidized to sulfonic acid | | Descriptor: | PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | Authors: | Salmeen, A, Andersen, J.N, Myers, M.P, Meng, T.C, Hinks, J.A, Tonks, N.K, Barford, D. | | Deposit date: | 2003-03-28 | | Release date: | 2003-06-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Redox Regulation of Protein Tyrosine Phosphatase Involves a Sulfenyl-Amide Intermediate
Nature, 423, 2003
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5FYA
 | | Cubic crystal of the native PlpD | | Descriptor: | PATATIN-LIKE PROTEIN, PLPD | | Authors: | Vinicius da Mata Madeira, P, Zouhir, S, Basso, P, Neves, D, Laubier, A, Salacha, R, Bleves, S, Faudry, E, Contreras-Martel, C, Dessen, A. | | Deposit date: | 2016-03-04 | | Release date: | 2016-04-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.141 Å) | | Cite: | Structural Basis of Lipid Targeting and Destruction by the Type V Secretion System of Pseudomonas Aeruginosa.
J.Mol.Biol., 428, 2016
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4CHE
 | | Crystal structure of the putative cap-binding domain of the PB2 subunit of Thogoto virus polymerase | | Descriptor: | POLYMERASE BASIC PROTEIN 2 | | Authors: | Guilligay, D, Kadlec, J, Crepin, T, Lunardi, T, Bouvier, D, Kochs, G, Ruigrok, R.W.H, Cusack, S. | | Deposit date: | 2013-12-01 | | Release date: | 2014-02-05 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Comparative Structural and Functional Analysis of Orthomyxovirus Polymerase CAP-Snatching Domains.
Plos One, 9, 2014
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5FZG
 | | Crystal structure of the catalytic domain of human JARID1B in complex with MC3948 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Srikannathasan, V, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Rotili, D, Mai, A, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3948
To be Published
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4QX1
 | | Cry3A Toxin structure obtained by Serial Femtosecond Crystallography from in vivo grown crystals isolated from Bacillus thuringiensis and data processed with the CrystFEL software suite | | Descriptor: | Pesticidal crystal protein cry3Aa | | Authors: | Sawaya, M.R, Cascio, D, Gingery, M, Rodriguez, J, Goldschmidt, L, Colletier, J.-P, Messerschmidt, M, Boutet, S, Koglin, J.E, Williams, G.J, Brewster, A.S, Nass, K, Hattne, J, Botha, S, Doak, R.B, Shoeman, R.L, DePonte, D.P, Park, H.-W, Federici, B.A, Sauter, N.K, Schlichting, I, Eisenberg, D. | | Deposit date: | 2014-07-17 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Protein crystal structure obtained at 2.9 angstrom resolution from injecting bacterial cells into an X-ray free-electron laser beam.
Proc.Natl.Acad.Sci.USA, 111, 2014
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5FKI
 | | Pseudorabies virus (PrV) nuclear egress complex proteins fitted as a hexameric lattice into a sub-tomogram average derived from focused- ion beam milled lamellae electron cryo-microscopic data | | Descriptor: | CHLORIDE ION, UL31, UL34 protein, ... | | Authors: | Hagen, C, Dent, K.C, Zeev Ben Mordehai, T, Vasishtan, D, Antonin, W, Mettenleiter, T.C, Gruenewald, K. | | Deposit date: | 2015-10-16 | | Release date: | 2016-03-16 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (35 Å) | | Cite: | Crystal Structure of the Herpesvirus Nuclear Egress Complex Provides Insights Into Inner Nuclear Membrane Remodelling
Cell Rep., 13, 2015
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4I5M
 | | Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | | Descriptor: | 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide, Serine/threonine-protein kinase PLK2 | | Authors: | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P, Neitz, R.J, Yao, N, Lin, M, Tonn, G, Zhang, H, Bova, M.P, Ren, Z, Tam, D, Ruslim, L, Baker, J, Diep, L, Fitzgerald, K, Hoffman, J, Motter, R, Fauss, D, Tanaka, P, Dappen, M, Jagodzinski, J, Chan, W, Konradi, A.W, Latimer, L, Zhu, Y.L, Artis, D.R, Sham, H.L, Anderson, J.P, Bergeron, M. | | Deposit date: | 2012-11-28 | | Release date: | 2013-12-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.801 Å) | | Cite: | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain.
Chemmedchem, 8, 2013
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5FSG
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5FZF
 | | Crystal structure of the catalytic domain of human JARID1B in complex with MC3962 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Rotili, D, Mai, A, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3962
To be Published
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5FTL
 | | Cryo-EM structure of human p97 bound to ATPgS (Conformation I) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition
Science, 351, 2016
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5FZT
 | | The crystal structure of R7R8 in complex with a DLC1 fragment. | | Descriptor: | MALONATE ION, RHO GTPASE-ACTIVATING PROTEIN 7, TALIN-1 | | Authors: | Zacharchenko, T, Qian, X, Goult, B.T, Jethwa, D, Almeida, T, Ballestrem, C, Critchley, D.R, Lowy, D.R, Barsukov, I.L. | | Deposit date: | 2016-03-15 | | Release date: | 2016-04-27 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Ld Motif Recognition by Talin: Structure of the Talin-Dlc1 Complex.
Structure, 24, 2016
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5FNR
 | | Structure of the Keap1 Kelch domain in complex with a small molecule inhibitor. | | Descriptor: | (3S)-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid, KELCH-LIKE ECH-ASSOCIATED PROTEIN 1 | | Authors: | Davies, T.G, Wixted, W.E, Coyle, J.E, Griffiths-Jones, C, Hearn, K, McMenamin, R, Norton, D, Rich, S.J, Richardson, C, Saxty, G, Willems, H.M.G, Woolford, A.J, Cottom, J.E, Kou, J, Yonchuk, J.G, Feldser, H.G, Sanchez, Y, Foley, J.P, Bolognese, B.J, Logan, G, Podolin, P.L, Yan, H, Callahan, J.F, Heightman, T.D, Kerns, J.K. | | Deposit date: | 2015-11-16 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (Keap1:Nrf2) Protein-Protein Interaction with High Cell Potency Identified by Fragment-Based Discovery.
J.Med.Chem., 59, 2016
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