8OKU
 
 | | Salt-Inducible Kinase 3 in complex with an inhibitor | | Descriptor: | Serine/threonine-protein kinase SIK3, ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide | | Authors: | Flower, T.G, Leonard, P.M, Lamers, M.B.A.C, Mollat, P. | | Deposit date: | 2023-03-29 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Optimization of Selectivity and Pharmacokinetic Properties of Salt-Inducible Kinase Inhibitors that Led to the Discovery of Pan-SIK Inhibitor GLPG3312.
J.Med.Chem., 67, 2024
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1AGX
 | | REFINED CRYSTAL STRUCTURE OF ACINETOBACTER GLUTAMINASIFICANS GLUTAMINASE-ASPARAGINASE | | Descriptor: | GLUTAMINASE-ASPARAGINASE | | Authors: | Lubkowski, J, Wlodawer, A, Housset, D, Weber, I.T, Ammon, H.L, Murphy, K.C, Swain, A.L. | | Deposit date: | 1994-07-13 | | Release date: | 1994-12-20 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Refined crystal structure of Acinetobacter glutaminasificans glutaminase-asparaginase.
Acta Crystallogr.,Sect.D, 50, 1994
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6WBB
 | | Structure of Mouse Importin alpha - MLH1-E475A NLS peptide complex | | Descriptor: | DNA mismatch repair protein Mlh1, Importin subunit alpha-1 | | Authors: | De Barros, A.C, Da Silva, T.D, Oliveira, H.C, Fukuda, C.A, Fontes, M.R.M. | | Deposit date: | 2020-03-26 | | Release date: | 2021-07-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.663 Å) | | Cite: | Structural and calorimetric studies reveal specific determinants for the binding of a high-affinity NLS to mammalian importin-alpha.
Biochem.J., 478, 2021
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4ZVJ
 | | Structure of human triose phosphate isomerase K13M | | Descriptor: | POTASSIUM ION, SODIUM ION, Triosephosphate isomerase | | Authors: | Amrich, C.G, Smith, C, Heroux, A, VanDemark, A.P. | | Deposit date: | 2015-05-18 | | Release date: | 2016-03-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6996 Å) | | Cite: | Triosephosphate isomerase I170V alters catalytic site, enhances stability and induces pathology in a Drosophila model of TPI deficiency.
Biochim. Biophys. Acta, 1852, 2015
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6ET6
 | | Crystal structure of muramidase from Acinetobacter baumannii AB 5075UW prophage | | Descriptor: | GLYCEROL, Lysozyme, SULFATE ION | | Authors: | Boyko, K.M, Nikolaeva, A.Y, Sykilinda, N.N, Shneider, M.M, Miroshnikov, K.A, Popov, V.O. | | Deposit date: | 2017-10-25 | | Release date: | 2018-09-05 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structure of anAcinetobacterBroad-Range Prophage Endolysin Reveals a C-Terminal alpha-Helix with the Proposed Role in Activity against Live Bacterial Cells.
Viruses, 10, 2018
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6QDI
 | | anti-sigma factor domain-containing protein from Clostridium clariflavum | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, PA14 domain-containing protein | | Authors: | Voronov, M, Bayer, E.A, Livnah, O. | | Deposit date: | 2019-01-01 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Distinctive ligand-binding specificities of tandem PA14 biomass-sensory elements from Clostridium thermocellum and Clostridium clariflavum.
Proteins, 87, 2019
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5I3M
 | | Crystal structure of the catalytic domain of MMP-12 in complex with a selective sugar-conjugated thiourea-linked carboxylate zinc-chelator water-soluble inhibitor (DC31). | | Descriptor: | (2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name), 1,2-ETHANEDIOL, 1,4-DIETHYLENE DIOXIDE, ... | | Authors: | Stura, E.A, Rosalia, L, Cuffaro, D, Tepshi, L, Ciccone, L, Rossello, A. | | Deposit date: | 2016-02-10 | | Release date: | 2016-07-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.17 Å) | | Cite: | Sugar-Based Arylsulfonamide Carboxylates as Selective and Water-Soluble Matrix Metalloproteinase-12 Inhibitors.
Chemmedchem, 11, 2016
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6F0F
 | | Crystal structure ASF1-ip2_s | | Descriptor: | Histone chaperone ASF1A, ip2_s | | Authors: | Gaubert, A, Guichard, B, Murciano, B, Le Du, M.H, Ochsenbein, F, Guerois, R, Andreani, J. | | Deposit date: | 2017-11-20 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design on a Rational Basis of High-Affinity Peptides Inhibiting the Histone Chaperone ASF1.
Cell Chem Biol, 26, 2019
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6ETS
 | | Crystal structure of KDM4D with tetrazolhydrazide compound 1 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Lysine-specific demethylase 4D, ... | | Authors: | Malecki, P.H, Link, A, Weiss, M.S, Heinemann, U. | | Deposit date: | 2017-10-27 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.333 Å) | | Cite: | Structure-Based Screening of Tetrazolylhydrazide Inhibitors versus KDM4 Histone Demethylases.
Chemmedchem, 14, 2019
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5KJ8
 | | Structure of the Ca2+-bound synaptotagmin-1 SNARE complex (long unit cell form) - from synchrotron diffraction | | Descriptor: | CALCIUM ION, Synaptosomal-associated protein 25, Synaptotagmin-1, ... | | Authors: | Lyubimov, A.Y, Uervirojnangkoorn, M, Zhou, Q, Zhao, M, Sauter, N.K, Brewster, A.S, Weis, W.I, Brunger, A.T. | | Deposit date: | 2016-06-17 | | Release date: | 2016-10-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Advances in X-ray free electron laser (XFEL) diffraction data processing applied to the crystal structure of the synaptotagmin-1 / SNARE complex.
Elife, 5, 2016
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5L4R
 | | X-ray structure of the adduct between thaumatin and cisplatin | | Descriptor: | Cisplatin, GLYCEROL, L(+)-TARTARIC ACID, ... | | Authors: | Russo Krauss, I, Ferraro, G, Merlino, A. | | Deposit date: | 2016-05-26 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Cisplatin-Protein Interactions: Unexpected Drug Binding to N-Terminal Amine and Lysine Side Chains.
Inorg.Chem., 55, 2016
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4UNN
 | | Mtb TMK in complex with compound 8 | | Descriptor: | 4-[3-cyano-6-(3-methoxyphenyl)-2-oxo-1H-pyridin-4-yl]benzoic acid, THYMIDYLATE KINASE | | Authors: | Read, J.A, Hussein, S, Gingell, H, Tucker, J. | | Deposit date: | 2014-05-29 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structure Guided Lead Generation for M. Tuberculosis Thymidylate Kinase (Mtb Tmk): Discovery of 3-Cyanopyridone and 1,6-Naphthyridin-2-One as Potent Inhibitors.
J.Med.Chem., 58, 2015
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6F1D
 | | CUB2 domain of C1r | | Descriptor: | CALCIUM ION, Complement C1r subcomponent, SODIUM ION | | Authors: | Almitairi, J.O.M, Venkatraman Girija, U, Furze, C.M, Simpson-Gray, X, Badakshi, F, Marshall, J.E, Mitchell, D.A, Moody, P.C.E, Wallis, R. | | Deposit date: | 2017-11-21 | | Release date: | 2018-01-17 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structure of the C1r-C1s interaction of the C1 complex of complement activation.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6F0G
 | | Crystal structure ASF1-ip3 | | Descriptor: | Histone chaperone ASF1A, SULFATE ION, ip3 | | Authors: | Gaubert, A, Guichard, B, Richet, N, Le Du, M.H, Andreani, J, Guerois, R, Ochsenbein, F. | | Deposit date: | 2017-11-20 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design on a Rational Basis of High-Affinity Peptides Inhibiting the Histone Chaperone ASF1.
Cell Chem Biol, 26, 2019
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4ZYN
 | | Crystal Structure of Parkin E3 ubiquitin ligase (linker deletion; delta 86-130) | | Descriptor: | E3 ubiquitin-protein ligase parkin, SULFATE ION, ZINC ION | | Authors: | Lilov, A, Sauve, V, Trempe, J.F, Rodionov, D, Wang, J, Gehring, K. | | Deposit date: | 2015-05-21 | | Release date: | 2015-08-19 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | A Ubl/ubiquitin switch in the activation of Parkin.
Embo J., 34, 2015
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8P1I
 | | Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution | | Descriptor: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL), 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline, Efflux pump membrane transporter, ... | | Authors: | Boernsen, C, Mueller, R.T, Pos, K.M, Frangakis, A.S. | | Deposit date: | 2023-05-12 | | Release date: | 2024-01-17 | | Last modified: | 2024-01-31 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Pyridylpiperazine efflux pump inhibitor boosts in vivo antibiotic efficacy against K. pneumoniae.
Embo Mol Med, 16, 2024
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5ABQ
 | | CRYSTAL STRUCTURE ANALYSIS OF FUNGAL VERSATILE PEROXIDASE FROM PLEUROTUS ERYNGII. MUTANT VPi-SS. MUTATED RESIDUES T2K, A49C, A61C, D69S, T70D, S86E, A131K, D146T, Q202L, Q219K, H232E, Q239R, L288R, S301K, A308R,A309K AND A314R. | | Descriptor: | CALCIUM ION, PROTOPORPHYRIN IX CONTAINING FE, VERSATILE PEROXIDASE | | Authors: | Medrano, F.J, Romero, A. | | Deposit date: | 2015-08-07 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.293 Å) | | Cite: | Improving the Ph-Stability of Versatile Peroxidase by Comparative Structural Analysis with a Naturally-Stable Manganese Peroxidase.
Plos One, 10, 2015
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6F22
 | | Complex between MTH1 and compound 29 (a 4-amino-2,7-diazaindole derivative) | | Descriptor: | (3~{S})-3-phenyl-4-(2~{H}-pyrazolo[3,4-b]pyridin-4-yl)morpholine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Viklund, J, Talagas, A, Tresaugues, L, Andersson, M, Ericsson, U, Forsblom, R, Ginman, T, Hallberg, K, Lindstrom, J, Persson, L, Silvander, C, Rahm, F. | | Deposit date: | 2017-11-23 | | Release date: | 2018-03-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Creation of a Novel Class of Potent and Selective MutT Homologue 1 (MTH1) Inhibitors Using Fragment-Based Screening and Structure-Based Drug Design.
J. Med. Chem., 61, 2018
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1AI8
 | | HUMAN ALPHA-THROMBIN TERNARY COMPLEX WITH THE EXOSITE INHIBITOR HIRUGEN AND ACTIVE SITE INHIBITOR PHCH2OCO-D-DPA-PRO-BOROMPG | | Descriptor: | ALPHA-THROMBIN (LARGE SUBUNIT), ALPHA-THROMBIN (SMALL SUBUNIT), HIRUDIN IIIB, ... | | Authors: | Skordalakes, E, Dodson, G, Elgendy, S, Goodwin, C.A, Green, D, Tyrrel, R, Scully, M.F, Freyssinet, J, Kakkar, V.V, Deadman, J. | | Deposit date: | 1997-05-01 | | Release date: | 1997-10-15 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The refined 1.9-A X-ray crystal structure of D-Phe-Pro-Arg chloromethylketone-inhibited human alpha-thrombin: structure analysis, overall structure, electrostatic properties, detailed active-site geometry, and structure-function relationships.
Protein Sci., 1, 1992
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5L7Y
 | | 17beta-hydroxysteroid dehydrogenase 14 variant T205 in complex with a non-steroidal inhibitor. | | Descriptor: | (4-fluoranyl-3-oxidanyl-phenyl)-[6-(2-fluoranyl-3-oxidanyl-phenyl)pyridin-2-yl]methanone, 17-beta-hydroxysteroid dehydrogenase 14, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | | Authors: | Bertoletti, N, Braun, F, Marchais-Oberwinkler, S, Heine, A, Klebe, G. | | Deposit date: | 2016-06-04 | | Release date: | 2016-12-21 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.912 Å) | | Cite: | First Structure-Activity Relationship of 17 beta-Hydroxysteroid Dehydrogenase Type 14 Nonsteroidal Inhibitors and Crystal Structures in Complex with the Enzyme.
J. Med. Chem., 59, 2016
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6Q2Y
 | | Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd3 | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, Metallo-beta-lactamase type 2, ... | | Authors: | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | Deposit date: | 2018-12-03 | | Release date: | 2019-04-24 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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6CHL
 | | Phosphopantetheine adenylyltransferase (CoaD) in complex with (R)-3-(3-chlorophenyl)-3-((5-methyl-7-oxo-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino)propanenitrile | | Descriptor: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase, ... | | Authors: | Mamo, M, Appleton, B.A. | | Deposit date: | 2018-02-22 | | Release date: | 2018-04-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery and Optimization of Phosphopantetheine Adenylyltransferase Inhibitors with Gram-Negative Antibacterial Activity.
J. Med. Chem., 61, 2018
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6J39
 | | Crystal structure of CmiS2 with inhibitor | | Descriptor: | (3R)-3-[(carboxymethyl)sulfanyl]nonanoic acid, FAD-dependent glycine oxydase, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Kawasaki, D, Chisuga, T, Miyanaga, A, Kudo, F, Eguchi, T. | | Deposit date: | 2019-01-04 | | Release date: | 2019-06-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Structural Analysis of the Glycine Oxidase Homologue CmiS2 Reveals a Unique Substrate Recognition Mechanism for Formation of a beta-Amino Acid Starter Unit in Cremimycin Biosynthesis.
Biochemistry, 58, 2019
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4UOZ
 | | beta-(1,6)-galactosidase from Bifidobacterium animalis subsp. lactis Bl-04 nucleophile mutant E324A in complex with galactose | | Descriptor: | BETA-GALACTOSIDASE, TRIETHYLENE GLYCOL, ZINC ION, ... | | Authors: | Viborg, A.H, Fredslund, F, Katayama, T, Nielsen, S.K, Svensson, B, Kitaoka, M, Lo Leggio, L, Abou Hachem, M. | | Deposit date: | 2014-06-11 | | Release date: | 2014-10-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | A beta 1-6/ beta 1-3 galactosidase from Bifidobacterium animalis subsp. lactis Bl-04 gives insight into sub-specificities of beta-galactoside catabolism within Bifidobacterium.
Mol. Microbiol., 2014
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5L9C
 | | Crystal structure of an endoglucanase from Penicillium verruculosum in complex with cellobiose | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-glucopyranose-(1-4)-beta-D-glucopyranose, ... | | Authors: | Nemashkalov, V, Vakhrusheva, A, Tishchenko, S, Gabdulkhakov, A, Kravchenko, O, Gusakov, A, Sinisyn, A. | | Deposit date: | 2016-06-10 | | Release date: | 2017-06-28 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of an endoglucanase from Penicillium verruculosum in complex with cellobiose
to be published
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