2INX
 
 | | Crystal Structure of Ketosteroid Isomerase D40N from Pseudomonas putida (pKSI) with bound 2,6-difluorophenol | | Descriptor: | 2,6-DIFLUOROPHENOL, Steroid delta-isomerase | | Authors: | Martinez Caaveiro, J.M, Pybus, B, Ringe, D, Petsko, G.A, Sigala, P, Kraut, D, Herschlag, D. | | Deposit date: | 2006-10-09 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Testing geometrical discrimination within an enzyme active site: constrained hydrogen bonding in the ketosteroid isomerase oxyanion hole.
J.Am.Chem.Soc., 130, 2008
|
|
6YVF
 | | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | | Descriptor: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-04-28 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
|
|
2J4Z
 | | Structure of Aurora-2 in complex with PHA-680626 | | Descriptor: | 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE, ARSENIC, SERINE THREONINE-PROTEIN KINASE 6 | | Authors: | Cameron, A.D, Izzo, G, Storici, P, Rusconi, L, Fancelli, D, Varasi, M, Berta, D, Bindi, S, Forte, B, Severino, D, Tonani, R, Vianello, P. | | Deposit date: | 2006-09-08 | | Release date: | 2006-11-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: identification of a potent Aurora kinase inhibitor with a favorable antitumor kinase inhibition profile.
J. Med. Chem., 49, 2006
|
|
4V2A
 | | human Unc5A ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, NETRIN RECEPTOR UNC5A | | Authors: | Seiradake, E, del Toro, D, Nagel, D, Cop, F, Haertl, R, Ruff, T, Seyit-Bremer, G, Harlos, K, Border, E.C, Acker-Palmer, A, Jones, E.Y, Klein, R. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Flrt Structure: Balancing Repulsion and Cell Adhesion in Cortical and Vascular Development
Neuron, 84, 2014
|
|
4W6V
 | | Crystal structure of a peptide transporter from Yersinia enterocolitica at 3 A resolution | | Descriptor: | Di-/tripeptide transporter | | Authors: | Jeckelmann, J.-M, Boggavarapu, R, Harder, D, Ucurum, Z, Fotiadis, D. | | Deposit date: | 2014-08-21 | | Release date: | 2015-07-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.01819 Å) | | Cite: | Role of electrostatic interactions for ligand recognition and specificity of peptide transporters.
Bmc Biol., 13, 2015
|
|
5MW6
 | | Crystal structure of the BCL6 BTB-domain with compound 1 | | Descriptor: | 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine, B-cell lymphoma 6 protein | | Authors: | Davies, D.R, Kessler, D. | | Deposit date: | 2017-01-18 | | Release date: | 2017-10-04 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6.
Cell Rep, 20, 2017
|
|
4V2D
 | | FLRT2 LRR domain | | Descriptor: | FIBRONECTIN LEUCINE RICH TRANSMEMBRANE PROTEIN 2 | | Authors: | Seiradake, E, del Toro, D, Nagel, D, Cop, F, Haertl, R, Ruff, T, Seyit-Bremer, G, Harlos, K, Border, E.C, Acker-Palmer, A, Jones, E.Y, Klein, R. | | Deposit date: | 2014-10-08 | | Release date: | 2014-11-05 | | Last modified: | 2015-07-22 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Flrt Structure: Balancing Repulsion and Cell Adhesion in Cortical and Vascular Development
Neuron, 84, 2014
|
|
5FGK
 | | CDK8-CYCC IN COMPLEX WITH 8-[3-(3-Amino-1H-indazol-6-yl)-5-chloro- pyridine-4-yl]-2,8-diaza-spiro[4.5]decan-1-one | | Descriptor: | 1,2-ETHANEDIOL, 8-[3-(3-azanyl-2~{H}-indazol-6-yl)-5-chloranyl-pyridin-4-yl]-2,8-diazaspiro[4.5]decan-1-one, Cyclin-C, ... | | Authors: | Musil, D, Blagg, J, Mallinger, A. | | Deposit date: | 2015-12-20 | | Release date: | 2016-02-03 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Discovery of Potent, Selective, and Orally Bioavailable Small-Molecule Modulators of the Mediator Complex-Associated Kinases CDK8 and CDK19.
J.Med.Chem., 59, 2016
|
|
3ZUL
 | |
3ZJE
 | | A20 OTU domain in reversibly oxidised (SOH) state | | Descriptor: | 1,2-ETHANEDIOL, A20P50, CHLORIDE ION | | Authors: | Kulathu, Y, Garcia, F.J, Mevissen, T.E.T, Busch, M, Arnaudo, N, Carroll, K.S, Barford, D, Komander, D. | | Deposit date: | 2013-01-17 | | Release date: | 2013-03-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Regulation of A20 and Other Otu Deubiquitinases by Reversible Oxidation
Nat.Commun., 4, 2013
|
|
4W63
 | | TORPEDO CALIFORNICA ACETYLCHOLINESTERASE IN COMPLEX WITH A TACRINE-BENZOFURAN HYBRID INHIBITOR | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | Authors: | Pesaresi, A, Samez, S, Lamba, D. | | Deposit date: | 2014-08-20 | | Release date: | 2015-09-09 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Novel Tacrine-Benzofuran Hybrids as Potent Multitarget-Directed Ligands for the Treatment of Alzheimer's Disease: Design, Synthesis, Biological Evaluation, and X-ray Crystallography.
J.Med.Chem., 59, 2016
|
|
3ZO8
 | | Wild-type chorismate mutase of Bacillus subtilis at 1.6 A resolution | | Descriptor: | CHORISMATE MUTASE AROH | | Authors: | Burschowsky, D, vanEerde, A, Okvist, M, Kienhofer, A, Kast, P, Hilvert, D, Krengel, U. | | Deposit date: | 2013-02-20 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4V0C
 | |
3ZE5
 | | Crystal structure of the integral membrane diacylglycerol kinase - delta4 | | Descriptor: | DIACYLGLYCEROL KINASE | | Authors: | Li, D, Vogeley, L, Pye, V.E, Lyons, J.A, Aragao, D, Caffrey, M. | | Deposit date: | 2012-12-03 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.101 Å) | | Cite: | Crystal Structure of the Integral Membrane Diacylglycerol Kinase.
Nature, 497, 2013
|
|
3ZE3
 | | Crystal structure of the integral membrane diacylglycerol kinase - delta7 | | Descriptor: | (2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, (2S)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE, ACETATE ION, ... | | Authors: | Li, D, Pye, V.E, Lyons, J.A, Vogeley, L, Aragao, D, Caffrey, M. | | Deposit date: | 2012-12-03 | | Release date: | 2013-05-22 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Crystal Structure of the Integral Membrane Diacylglycerol Kinase.
Nature, 497, 2013
|
|
3ZE4
 | | Crystal structure of the integral membrane diacylglycerol kinase - wild-type | | Descriptor: | DIACYLGLYCEROL KINASE | | Authors: | Li, D, Lyons, J.A, Pye, V.E, Vogeley, L, Aragao, D, Caffrey, M. | | Deposit date: | 2012-12-03 | | Release date: | 2013-05-22 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (3.702 Å) | | Cite: | Crystal Structure of the Integral Membrane Diacylglycerol Kinase.
Nature, 497, 2013
|
|
3ZOP
 | | Arg90Cit chorismate mutase of Bacillus subtilis at 1.6 A resolution | | Descriptor: | CHORISMATE MUTASE AROH | | Authors: | Burschowsky, D, vanEerde, A, Okvist, M, Kienhofer, A, Kast, P, Hilvert, D, Krengel, U. | | Deposit date: | 2013-02-22 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
3ZP4
 | | Arg90Cit chorismate mutase of Bacillus subtilis in complex with a transition state analog | | Descriptor: | 8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-ENE-3,5-DICARBOXYLIC ACID, CHORISMATE MUTASE AROH | | Authors: | Burschowsky, D, vanEerde, A, Okvist, M, Kienhofer, A, Kast, P, Hilvert, D, Krengel, U. | | Deposit date: | 2013-02-26 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.798 Å) | | Cite: | Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
3ZP7
 | | Arg90Cit chorismate mutase of Bacillus subtilis in complex with chorismate and prephenate | | Descriptor: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid, CHORISMATE MUTASE AROH, PREPHENIC ACID | | Authors: | Burschowsky, D, vanEerde, A, Okvist, M, Kienhofer, A, Kast, P, Hilvert, D, Krengel, U. | | Deposit date: | 2013-02-26 | | Release date: | 2014-04-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Electrostatic Transition State Stabilization Rather Than Reactant Destabilization Provides the Chemical Basis for Efficient Chorismate Mutase Catalysis.
Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
3ZJF
 | | A20 OTU domain with irreversibly oxidised Cys103 from 270 min H2O2 soak. | | Descriptor: | A20P50, CHLORIDE ION | | Authors: | Kulathu, Y, Garcia, F.J, Mevissen, T.E.T, Busch, M, Arnaudo, N, Carroll, K.S, Barford, D, Komander, D. | | Deposit date: | 2013-01-17 | | Release date: | 2013-03-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Regulation of A20 and Other Otu Deubiquitinases by Reversible Oxidation
Nat.Commun., 4, 2013
|
|
3ZNX
 | | Crystal structure of the OTU domain of OTULIN D336A mutant | | Descriptor: | CALCIUM ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Keusekotten, K, Elliott, P.R, Glockner, L, Kulathu, Y, Wauer, T, Krappmann, D, Hofmann, K, Komander, D. | | Deposit date: | 2013-02-18 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Otulin Antagonizes Lubac Signaling by Specifically Hydrolyzing met1-Linked Polyubiquitin.
Cell(Cambridge,Mass.), 153, 2013
|
|
2IQ7
 | | Crystal structure of the polygalacturonase from Colletotrichum lupini and its implications for the interaction with polygalacturonase-inhibiting proteins | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Bonivento, D, Federici, L, Matteo, A.D. | | Deposit date: | 2006-10-13 | | Release date: | 2007-10-23 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Crystal structure of the endopolygalacturonase from the phytopathogenic fungus Colletotrichum lupini and its interaction with polygalacturonase-inhibiting proteins
Proteins, 70, 2008
|
|
3ZJG
 | | A20 OTU domain with irreversibly oxidised Cys103 from 60 min H2O2 soak. | | Descriptor: | CHLORIDE ION, TUMOR NECROSIS FACTOR ALPHA-INDUCED PROTEIN 3 | | Authors: | Kulathu, Y, Garcia, F.J, Mevissen, T.E.T, Busch, M, Arnaudo, N, Carroll, K.S, Barford, D, Komander, D. | | Deposit date: | 2013-01-17 | | Release date: | 2013-03-06 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Regulation of A20 and Other Otu Deubiquitinases by Reversible Oxidation
Nat.Commun., 4, 2013
|
|
3ZNZ
 | | Crystal structure of OTULIN OTU domain (C129A) in complex with Met1- di ubiquitin | | Descriptor: | POLYUBIQUITIN-C, PROTEIN FAM105B, SULFATE ION | | Authors: | Keusekotten, K, Elliott, P.R, Glockner, L, Kulathu, Y, Wauer, T, Krappmann, D, Hofmann, K, Komander, D. | | Deposit date: | 2013-02-18 | | Release date: | 2013-06-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Otulin Antagonizes Lubac Signaling by Specifically Hydrolyzing met1-Linked Polyubiquitin.
Cell(Cambridge,Mass.), 153, 2013
|
|
6C98
 | | Crystal structure of FcRn bound to UCB-84 | | Descriptor: | 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one, Beta-2-microglobulin, CYSTEINE, ... | | Authors: | Fox III, D, Lukacs, C.M. | | Deposit date: | 2018-01-25 | | Release date: | 2018-05-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Insight into small molecule binding to the neonatal Fc receptor by X-ray crystallography and 100 kHz magic-angle-spinning NMR.
PLoS Biol., 16, 2018
|
|
