5NGT
 
 | | Crystal structure of human MTH1 in complex with inhibitor 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, 7-(furan-2-yl)-5-methyl-1,3-benzoxazol-2-amine, SULFATE ION | | Authors: | Gustafsson, R, Rudling, A, Almlof, I, Homan, E, Scobie, M, Warpman Berglund, U, Helleday, T, Carlsson, J, Stenmark, P. | | Deposit date: | 2017-03-20 | | Release date: | 2017-10-04 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Fragment-Based Discovery and Optimization of Enzyme Inhibitors by Docking of Commercial Chemical Space.
J. Med. Chem., 60, 2017
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5DWE
 | | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with a 2-Chloro-substituted Triaryl-imine analog 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol | | Descriptor: | 4,4'-[(2-chlorophenyl)carbonimidoyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Wright, N.J, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-09-22 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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5DXK
 | | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol | | Descriptor: | 4,4'-[(9s)-bicyclo[3.3.1]non-9-ylmethanediyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-09-23 | | Release date: | 2016-05-04 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.226 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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5DY8
 | | Crystal Structure of the ER-alpha Ligand-binding Domain in Complex with the Cyclofenil Derivative 4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol | | Descriptor: | 4,4'-{[(3S)-3-ethylcyclohexylidene]methanediyl}diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | | Deposit date: | 2015-09-24 | | Release date: | 2016-05-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.031 Å) | | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor.
Mol.Syst.Biol., 12, 2016
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3R1S
 | | CDK2 in complex with inhibitor KVR-1-127 | | Descriptor: | 1,2-ETHANEDIOL, 2-{[(6-chloropyridin-3-yl)methyl]amino}-5-nitrobenzamide, Cyclin-dependent kinase 2 | | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | | Deposit date: | 2011-03-11 | | Release date: | 2012-08-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided optimization of novel CDK2 inhibitors discovered by high-throughput screening
To be Published
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5A77
 | | Crystal structure of the homing endonuclease I-CvuI in complex with I- CreI target (C1221) in the presence of 2 mM Mg revealing DNA cleaved | | Descriptor: | 10MER DNA, 5'-D(*GP*AP*CP*GP*TP*TP*TP*TP* GP*AP*DGP*AP*CP*GP*TP*TP*TP*TP*GP*A)-3', 14MER DNA, ... | | Authors: | Molina, R, Redondo, P, LopezMendez, B, Villate, M, Merino, N, Blanco, F.J, Valton, J, Grizot, S, Duchateau, P, Prieto, J, Montoya, G. | | Deposit date: | 2015-07-03 | | Release date: | 2015-09-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal Structure of the Homing Endonuclease I-Cvui Provides a New Template for Genome Modification
J.Biol.Chem., 290, 2015
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5AJ4
 | | Structure of the 55S mammalian mitoribosome. | | Descriptor: | 28S RIBOSOMAL PROTEIN S18B, MITOCHONDRIAL, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Greber, B.J, Bieri, P, Leibundgut, M, Leitner, A, Aebersold, R, Boehringer, D, Ban, N. | | Deposit date: | 2015-02-20 | | Release date: | 2015-04-22 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | The complete structure of the 55S mammalian mitochondrial ribosome.
Science, 348, 2015
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5AKF
 | | THE CRYSTAL STRUCTURE OF I-DMOI Q42AK120M IN COMPLEX WITH ITS TARGET DNA NICKED IN THE CODING STRAND A AND IN THE PRESENCE OF 2MM MN | | Descriptor: | 25MER, 5'-D(*GP*CP*CP*TP*TP*GP*CP*CP*GP*GP*GP*TP*AP*AP)-3', 5'-D(*GP*TP*TP*CP*CP*GP*GP*CP*GP*CP*GP)-3', ... | | Authors: | Molina, R, Marcaida, M.J, Redondo, P, Marenchino, M, D'Abramo, M, Montoya, G, Prieto, J. | | Deposit date: | 2015-03-03 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Engineering a Nickase on the Homing Endonuclease I-Dmoi Scaffold.
J.Biol.Chem., 290, 2015
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5NN7
 | | KSHV uracil-DNA glycosylase, apo form | | Descriptor: | Uracil-DNA glycosylase | | Authors: | Earl, C, Bagneris, C, Cole, A.R, Barrett, T, Savva, R. | | Deposit date: | 2017-04-08 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | A structurally conserved motif in gamma-herpesvirus uracil-DNA glycosylases elicits duplex nucleotide-flipping.
Nucleic Acids Res., 46, 2018
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5NNU
 | | KSHV uracil-DNA glycosylase, product complex with dsDNA exhibiting duplex nucleotide flipping | | Descriptor: | DNA, DNA containing an abasic site, Uracil-DNA glycosylase | | Authors: | Earl, C, Bagneris, C, Barrett, T, Savva, R. | | Deposit date: | 2017-04-10 | | Release date: | 2018-03-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.97 Å) | | Cite: | A structurally conserved motif in gamma-herpesvirus uracil-DNA glycosylases elicits duplex nucleotide-flipping.
Nucleic Acids Res., 46, 2018
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4ZWX
 | | Engineered Carbonic Anhydrase IX mimic in complex with glucosyl sulfamate inhibitor | | Descriptor: | (1S)-2,3,4,6-tetra-O-acetyl-1,5-anhydro-1-{[5-(sulfamoyloxy)pentyl]sulfamoyl}-D-allitol, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Mahon, B.P, Lomelino, C.L, Salguero, A.L, McKenna, R. | | Deposit date: | 2015-05-19 | | Release date: | 2015-10-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.696 Å) | | Cite: | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX Using Structure-Activity Relationships of Glucosyl-Based Sulfamates.
J.Med.Chem., 58, 2015
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5AHS
 | | 3-Sulfinopropionyl-Coenzyme A (3SP-CoA) desulfinase from Advenella mimgardefordensis DPN7T: holo crystal structure with the substrate analog succinyl-CoA | | Descriptor: | ACYL-COA DEHYDROGENASE, COENZYME A, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Cianci, M, Schuermann, M, Meijers, R, Schneider, T.R, Steinbuechel, A. | | Deposit date: | 2015-02-06 | | Release date: | 2015-06-03 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 3-Sulfinopropionyl-Coenzyme a (3Sp-Coa) Desulfinase from Advenella Mimigardefordensis Dpn7(T): Crystal Structure and Function of a Desulfinase with an Acyl-Coa Dehydrogenase Fold.
Acta Crystallogr.,Sect.D, 71, 2015
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4RPZ
 | | Human DNA Polymerase Beta With Gapped DNA Containing an 8-oxo-7,8-dihydro-Guanine (8-oxoG)and dCTP soaked with MgCl2 for 60 s | | Descriptor: | 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*(8OG)P*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... | | Authors: | Vyas, R, Reed, A.J, Suo, Z. | | Deposit date: | 2014-10-31 | | Release date: | 2015-04-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Viewing Human DNA Polymerase beta Faithfully and Unfaithfully Bypass an Oxidative Lesion by Time-Dependent Crystallography.
J.Am.Chem.Soc., 137, 2015
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4RRA
 | | N-terminal editing domain of threonyl-tRNA synthetase from Aeropyrum pernix with L-Thr3AA (snapshot 1) | | Descriptor: | 3'-deoxy-3'-(L-threonylamino)adenosine, MAGNESIUM ION, Probable threonine--tRNA ligase 2 | | Authors: | Ahmad, S, Muthukumar, S, Yerabham, A.S.K, Kamarthapu, V, Sankaranarayanan, R. | | Deposit date: | 2014-11-06 | | Release date: | 2015-07-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Specificity and catalysis hardwired at the RNA-protein interface in a translational proofreading enzyme.
Nat Commun, 6, 2015
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4RRN
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2014-12-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RR8
 | | N-terminal editing domain of threonyl-tRNA synthetase from Aeropyrum pernix with L-Ser3AA (snapshot 3) | | Descriptor: | MAGNESIUM ION, Probable threonine--tRNA ligase 2, SERINE-3'-AMINOADENOSINE | | Authors: | Ahmad, S, Muthukumar, S, Yerabham, A.S.K, Kamarthapu, V, Sankaranarayanan, R. | | Deposit date: | 2014-11-06 | | Release date: | 2015-07-15 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Specificity and catalysis hardwired at the RNA-protein interface in a translational proofreading enzyme.
Nat Commun, 6, 2015
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5A8L
 | | Human eRF1 and the hCMV nascent peptide in the translation termination complex | | Descriptor: | 28S RIBOSOMAL RNA, 60S RIBOSOMAL PROTEIN L12, 60S RIBOSOMAL PROTEIN L17, ... | | Authors: | Matheisl, S, Berninghausen, O, Becker, T, Beckmann, R. | | Deposit date: | 2015-07-16 | | Release date: | 2015-12-02 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Structure of a Human Translation Termination Complex.
Nucleic Acids Res., 43, 2015
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4RRJ
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5A3O
 | | Crystal structure of the LecB lectin from Pseudomonas aeruginosa in complex with Methyl 6-(cinnamido)-6-deoxy-alpha-D-mannopyranoside at 1.6 ansgtrom | | Descriptor: | CALCIUM ION, CHLORIDE ION, CINNAMIDE, ... | | Authors: | Sommer, R, Hauck, D, Varrot, A, Audfray, A, Imberty, A, Titz, A. | | Deposit date: | 2015-06-02 | | Release date: | 2015-07-22 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Cinnamide Derivatives of D-Mannose as Inhibitors of the Bacterial Virulence Factor Lecb from Pseudomonas Aeruginosa
Chemistryopen, 4, 2015
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5NPO
 | | Promiscuous Protein Self-Assembly as a Function of Protein Stability | | Descriptor: | Beta-lactamase, Beta-lactamase TEM, MAGNESIUM ION | | Authors: | Cohen-Khait, R, Dym, O, Hamer-Rogotner, S, Schreiber, G. | | Deposit date: | 2017-04-18 | | Release date: | 2017-12-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Promiscuous Protein Binding as a Function of Protein Stability.
Structure, 25, 2017
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5NQI
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5NRN
 | | Mtb TMK crystal structure in complex with compound 3 | | Descriptor: | 5-methyl-1-[1-[(6-phenoxypyridin-2-yl)methyl]piperidin-4-yl]pyrimidine-2,4-dione, CHLORIDE ION, Thymidylate kinase | | Authors: | Merceron, R, Song, L, Munier-Lehmann, H, Van Calenbergh, S, Savvides, S. | | Deposit date: | 2017-04-25 | | Release date: | 2018-08-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Mtb TMK crystal structure in complex with compound LS3080
To Be Published
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5AFK
 | | alpha7-AChBP in complex with lobeline and fragment 2 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETYLCHOLINE-BINDING PROTEIN, NEURONAL ACETYLCHOLINE RECEPTOR SUBUNIT ALPHA-7, ... | | Authors: | Spurny, R, Debaveye, S, Farinha, A, Veys, K, Gossas, T, Atack, J, Bertrand, D, Kemp, J, Vos, A, Danielson, U.H, Tresadern, G, Ulens, C. | | Deposit date: | 2015-01-22 | | Release date: | 2015-05-06 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.381 Å) | | Cite: | Molecular Blueprint of Allosteric Binding Sites in a Homologue of the Agonist-Binding Domain of the Alpha7 Nicotinic Acetylcholine Receptor.
Proc.Natl.Acad.Sci.USA, 112, 2015
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4RUY
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4RV5
 | | The crystal structure of a solute-binding protein from Anabaena variabilis ATCC 29413 in complex with pyruvic acid | | Descriptor: | Amino acid/amide ABC transporter substrate-binding protein, HAAT family, FORMIC ACID, ... | | Authors: | Tan, K, Li, H, Jedrzejczak, R, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2014-11-24 | | Release date: | 2014-12-10 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | The crystal structure of a solute-binding protein from Anabaena variabilis ATCC 29413 in complex with pyruvic acid
To be Published
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