3ZOO
 
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5ARB
 | | Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase | | Descriptor: | 5-methyl-2-(5-methylpyridin-2-yl)pyridine, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Sharma, M, Diaz-Rodriguez, A, Offen, W.A, Palm-Espling, M.E, Pordea, A, Wormald, M.R, Mcdonough, M, Davies, G.J, Davis, B.G. | | Deposit date: | 2015-09-24 | | Release date: | 2016-09-14 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Cooperative Bio-Metallic Selectivity in a Tailored Protease Enables Creation of a C-C Cross-Coupling Heckase
To be Published
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1UNJ
 | | Crystal structure of a 7-Aminoactinomycin D complex with non-complementary DNA | | Descriptor: | 5'-D(*TP*TP*AP*GP*BRU*TP)-3', 7-AMINO-ACTINOMYCIN D | | Authors: | Alexopoulos, E.C, Klement, R, Jares-Erijman, E.A, Uson, I, Jovin, T.M, Sheldrick, G.M. | | Deposit date: | 2003-09-10 | | Release date: | 2004-12-16 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal and Solution Structures of 7-Amino-Actinomycin D Complexes with D(Ttagbrut), D(Ttagtt) and D(Tttagttt)
Acta Crystallogr.,Sect.D, 61, 2005
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1UKC
 | | Crystal Structure of Aspergillus niger EstA | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Bourne, Y, Hasper, A.A, Chahinian, H, Juin, M, De Graaff, L.H, Marchot, P. | | Deposit date: | 2003-08-19 | | Release date: | 2004-07-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Aspergillus niger protein EstA defines a new class of fungal esterases within the alpha/beta hydrolase fold superfamily of proteins
STRUCTURE, 12, 2004
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5BK5
 | | Crystal structure of the anti-circumsporozoite protein 663 germline antibody | | Descriptor: | 663 germline antibody, heavy chain, light chain, ... | | Authors: | Scally, S.W, Bosch, A, Triller, G, Wardemann, H, Julien, J.P. | | Deposit date: | 2017-09-12 | | Release date: | 2017-12-13 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Natural Parasite Exposure Induces Protective Human Anti-Malarial Antibodies.
Immunity, 47, 2017
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5BJY
 | | x-ray structure of the PglF 4,5-dehydratase from campylobacter jejuni, variant M405Y, in complex with UDP | | Descriptor: | 1,2-ETHANEDIOL, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ... | | Authors: | Riegert, A.S, Thoden, J.B, Holden, H.M. | | Deposit date: | 2017-09-12 | | Release date: | 2017-11-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structural and Biochemical Investigation of PglF from Campylobacter jejuni Reveals a New Mechanism for a Member of the Short Chain Dehydrogenase/Reductase Superfamily.
Biochemistry, 56, 2017
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6EGW
 | | Crystal Structure of the Protein-Kinase A catalytic subunit from Criteculus Griseus in complex with compounds RKp017 and RKp117 | | Descriptor: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid, alpha-D-ribofuranose, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Mueller, J.M, Heine, A, Klebe, G. | | Deposit date: | 2017-09-12 | | Release date: | 2018-10-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Conceptional Design of Self-Assembling Bisubstrate-like Inhibitors of Protein Kinase A Resulting in a Boronic Acid Glutamate Linkage
Acs Omega, 2019
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3ZY7
 | | Crystal structure of computationally redesigned gamma-adaptin appendage domain forming a symmetric homodimer | | Descriptor: | AP-1 COMPLEX SUBUNIT GAMMA-1, DI(HYDROXYETHYL)ETHER, ISOPROPYL ALCOHOL | | Authors: | Stranges, P.B, Machius, M, Miley, M.J, Tripathy, A, Kuhlman, B. | | Deposit date: | 2011-08-17 | | Release date: | 2011-12-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Computational Design of a Symmetric Homodimer Using Beta-Strand Assembly.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3ZT2
 | | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | | Descriptor: | 5-[(E)-(2-OXO-2,3-DIHYDRO-1H-INDEN-1-YLIDENE)METHYL]-1,3-BENZODIOXOLE-4-CARBOXYLIC ACID, ACETATE ION, INTEGRASE, ... | | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | | Deposit date: | 2011-07-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
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3ZCF
 | | Structure of recombinant human cytochrome c | | Descriptor: | CYTOCHROME C, HEME C | | Authors: | Rajagopal, B.S, Worrall, J.A.R, Hough, M.A. | | Deposit date: | 2012-11-20 | | Release date: | 2013-10-23 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The Hydrogen Peroxide Induced Radical Behaviour in Human Cytochrome C Phospholipid Complexes: Implications for the Enhanced Pro-Apoptotic Activity of the G41S Mutant
Biochem.J., 456, 2013
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6EGT
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3ZF3
 | | Phage dUTPases control transfer of virulence genes by a proto-oncogenic G protein-like mechanism. (Staphylococcus bacteriophage 80alpha dUTPase Y84I mutant). | | Descriptor: | DUTPASE, NICKEL (II) ION | | Authors: | Tormo-Mas, M.A, Donderis, J, Garcia-Caballer, M, Alt, A, Mir-Sanchis, I, Marina, A, Penades, J.R. | | Deposit date: | 2012-12-10 | | Release date: | 2013-01-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Phage Dutpases Control Transfer of Virulence Genes by a Proto-Oncogenic G Protein-Like Mechanism.
Mol.Cell, 49, 2013
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5BOP
 | | Crystal structure of the artificial nanobody octarellinV.1 complex | | Descriptor: | Nanobody, Octarellin V.1 | | Authors: | Figueroa, M, Sleutel, M, Pardon, E, Steyaert, J, Martial, J.A, van de Weerdt, C. | | Deposit date: | 2015-05-27 | | Release date: | 2016-05-25 | | Last modified: | 2016-06-08 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | The unexpected structure of the designed protein Octarellin V.1 forms a challenge for protein structure prediction tools.
J.Struct.Biol., 195, 2016
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3ZSW
 | | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based drug design | | Descriptor: | (R)-[2-[[(2R)-butan-2-yl]carbamoyl]phenyl]methyl-[[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]-prop-2-enyl-azanium, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Peat, T.S, Newman, J, Rhodes, D.I, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L, Deadman, J.J. | | Deposit date: | 2011-07-01 | | Release date: | 2012-07-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design.
Plos One, 7, 2012
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4MHR
 | | Crystal structure of EctD from S. alaskensis in its apoform | | Descriptor: | Ectoine hydroxylase | | Authors: | Widderich, N, Hoeppner, A, Pittelkow, M, Heider, J, Smits, S.H, Bremer, E. | | Deposit date: | 2013-08-30 | | Release date: | 2014-09-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of the ectoine hydroxylase, a snapshot of the active site.
J.Biol.Chem., 289, 2014
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3X0A
 | | Crystal structure of PIP4KIIBETA F205L complex with GMP | | Descriptor: | GUANOSINE-5'-MONOPHOSPHATE, Phosphatidylinositol 5-phosphate 4-kinase type-2 beta | | Authors: | Takeuchi, K, Lo, Y.H, Sumita, K, Senda, M, Terakawa, J, Dimitoris, A, Locasale, J.W, Sasaki, M, Yoshino, H, Zhang, Y, Kahoud, E.R, Takano, T, Yokota, T, Emerling, B, Asara, J.A, Ishida, T, Shimada, I, Daikoku, T, Cantley, L.C, Senda, T, Sasaki, A.T. | | Deposit date: | 2014-10-09 | | Release date: | 2015-10-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The Lipid Kinase PI5P4K beta Is an Intracellular GTP Sensor for Metabolism and Tumorigenesis
Mol.Cell, 61, 2016
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4MI1
 | | Crystal structure of the double mutant (S112A, H303A) of B.anthracis mycrocine immunity protein (MccF) with aspartyl sulfamoyl adenylates | | Descriptor: | 5'-O-(L-alpha-aspartylsulfamoyl)adenosine, Microcin immunity protein MccF, SULFATE ION | | Authors: | Nocek, B, Severinov, K, Anderson, W.F, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | | Deposit date: | 2013-08-30 | | Release date: | 2014-04-23 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of the double mutant (S112A, H303A) of B.anthracis mycrocine immunity protein (MccF) with aspartyl sulfamoyl adenylates
TO BE PUBLISHED
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7RIZ
 | | Crystal structure of RPA3624, a beta-propeller lactonase from Rhodopseudomonas palustris, with active-site bound 2-hydroxyquinoline | | Descriptor: | Beta-propeller lactonase, CALCIUM ION, QUINOLIN-2(1H)-ONE, ... | | Authors: | Bingman, C.A, Hall, B.W, Smith, R.W, Fox, B.G, Donohue, T.J. | | Deposit date: | 2021-07-20 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | A broad specificity beta-propeller enzyme from Rhodopseudomonas palustris that hydrolyzes many lactones including gamma-valerolactone.
J.Biol.Chem., 299, 2022
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2P0E
 | | Human nicotinamide riboside kinase 1 in complex with tiazofurin | | Descriptor: | (1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL, CHLORIDE ION, Nicotinamide riboside kinase 1, ... | | Authors: | Rabeh, W.M, Tempel, W, Nedyalkova, L, Landry, R, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Brenner, C, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2007-02-28 | | Release date: | 2007-05-08 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Nicotinamide Riboside Kinase Structures Reveal New Pathways to NAD(+).
Plos Biol., 5, 2007
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1TTD
 | | SOLUTION-STATE STRUCTURE OF A DNA DODECAMER DUPLEX CONTAINING A CIS-SYN THYMINE CYCLOBUTANE DIMER | | Descriptor: | DNA (5'-D(*CP*TP*TP*AP*AP*TP*TP*CP*GP*TP*GP*C)-3'), DNA (5'-D(*GP*CP*AP*CP*GP*AP*AP*(TTD)P*AP*AP*G)-3') | | Authors: | Mcateer, K, Jing, Y, Kao, J, Taylor, J.-S, Kennedy, M.A. | | Deposit date: | 1999-01-20 | | Release date: | 1999-02-02 | | Last modified: | 2023-12-27 | | Method: | SOLUTION NMR | | Cite: | Solution-state structure of a DNA dodecamer duplex containing a Cis-syn thymine cyclobutane dimer, the major UV photoproduct of DNA.
J.Mol.Biol., 282, 1998
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1KHE
 | | PEPCK complex with nonhydrolyzable GTP analog, MAD data | | Descriptor: | MANGANESE (II) ION, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, Phosphoenolpyruvate Carboxykinase, ... | | Authors: | Dunten, P, Belunis, C, Crowther, R, Hollfelder, K, Kammlott, U, Levin, W, Michel, H, Ramsey, G.B, Swain, A, Weber, D, Wertheimer, S.J. | | Deposit date: | 2001-11-29 | | Release date: | 2002-02-27 | | Last modified: | 2017-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of human cytosolic phosphoenolpyruvate carboxykinase reveals a new GTP-binding site.
J.Mol.Biol., 316, 2002
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8PRX
 | | Crystal structure of human cathepsin L after reaction with the bound ketoamide inhibitor 13b | | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | | Deposit date: | 2023-07-12 | | Release date: | 2023-08-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors.
J.Med.Chem., 67, 2024
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3ZN5
 | | VP16, a capsid protein of bacteriophage P23-77 (VP16-virus-derived) | | Descriptor: | CHLORIDE ION, VP16 | | Authors: | Rissanen, I, Grimes, J.M, Pawlowski, A, Mantynen, S, Harlos, K, Bamford, J.K.H, Stuart, D.I. | | Deposit date: | 2013-02-13 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Bacteriophage P23-77 Capsid Protein Structures Reveal the Archetype of an Ancient Branch from a Major Virus Lineage.
Structure, 21, 2013
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4MJO
 | | Human liver fructose-1,6-bisphosphatase(d-fructose-1,6-bisphosphate, 1-phosphohydrolase) (e.c.3.1.3.11) complexed with the allosteric inhibitor 3 | | Descriptor: | Fructose-1,6-bisphosphatase 1, N-({4-bromo-6-[(methylcarbamoyl)amino]pyridin-2-yl}carbamoyl)-5-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide | | Authors: | Ruf, A, Joseph, C, Tetaz, T, Benz, J. | | Deposit date: | 2013-09-04 | | Release date: | 2013-11-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Determination of protein-ligand binding constants of a cooperatively regulated tetrameric enzyme using electrospray mass spectrometry.
Acs Chem.Biol., 9, 2014
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8C7W
 | | Crystal structure of the ACVR1 (ALK2) kinase in complex with the compound M4K2304 | | Descriptor: | 1,2-ETHANEDIOL, 6-methyl-9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,7-dihydropyrido[4,3-d][2]benzazepine, Activin receptor type I, ... | | Authors: | Cros, J, Williams, E.P, Sweeney, M.N, Smil, D, Gonzalez-Alvarez, H, Al-awar, R, Bullock, A.N. | | Deposit date: | 2023-01-17 | | Release date: | 2023-02-08 | | Last modified: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Discovery of Conformationally Constrained ALK2 Inhibitors.
J.Med.Chem., 67, 2024
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