7QG0
| Inhibitor-induced hSARM1 duplex | Descriptor: | NAD(+) hydrolase SARM1 | Authors: | Zalk, R, Kahzma, T, Guez-Haddad, J. | Deposit date: | 2021-12-07 | Release date: | 2022-12-21 | Last modified: | 2024-07-17 | Method: | ELECTRON MICROSCOPY (4.02 Å) | Cite: | A duplex structure of SARM1 octamers stabilized by a new inhibitor. Cell.Mol.Life Sci., 80, 2022
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4XD6
| Phosphotriesterase Variant E2a | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-E2, ... | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | Deposit date: | 2014-12-19 | Release date: | 2015-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat.Chem.Biol., 12, 2016
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4XD5
| Phosphotriesterase variant R2 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-R2, ... | Authors: | Campbell, E, Kaltenbach, M, Tokuriki, N, Jackson, C.J. | Deposit date: | 2014-12-19 | Release date: | 2015-12-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat.Chem.Biol., 12, 2016
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4XAF
| Cycles of destabilization and repair underlie evolutionary transitions in enzymes | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-R1, ... | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | Deposit date: | 2014-12-14 | Release date: | 2015-12-16 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat.Chem.Biol., 12, 2016
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7R35
| Difference-refined structure of fatty acid photodecarboxylase 300 ns following 400-nm laser irradiation of the dark-state determined by SFX | Descriptor: | FLAVIN-ADENINE DINUCLEOTIDE, Fatty acid photodecarboxylase, chloroplastic, ... | Authors: | Hadjidemetriou, K, Coquelle, N, Barends, T.R.M, De Zitter, E, Schlichting, I, Colletier, J.P, Weik, W. | Deposit date: | 2022-02-06 | Release date: | 2022-09-14 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Time-resolved serial femtosecond crystallography on fatty-acid photodecarboxylase: lessons learned. Acta Crystallogr D Struct Biol, 78, 2022
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3SR2
| Crystal Structure of Human XLF-XRCC4 Complex | Descriptor: | DNA repair protein XRCC4, Non-homologous end-joining factor 1 | Authors: | Hammel, M, Classen, S, Tainer, J.A. | Deposit date: | 2011-07-06 | Release date: | 2011-07-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.9708 Å) | Cite: | XRCC4 Protein Interactions with XRCC4-like Factor (XLF) Create an Extended Grooved Scaffold for DNA Ligation and Double Strand Break Repair. J.Biol.Chem., 286, 2011
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4YHU
| Yeast Prp3 C-terminal fragment 296-469 | Descriptor: | U4/U6 small nuclear ribonucleoprotein PRP3, YTTRIUM (III) ION | Authors: | Liu, S, Wahl, M.C. | Deposit date: | 2015-02-27 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | A composite double-/single-stranded RNA-binding region in protein Prp3 supports tri-snRNP stability and splicing. Elife, 4, 2015
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4PBE
| Phosphotriesterase Variant Rev6 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-revR6, ... | Authors: | Campbell, E, Kaltenbach, M, Tokuriki, N, Jackson, C.J. | Deposit date: | 2014-04-12 | Release date: | 2015-05-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat. Chem. Biol., 12, 2016
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4PBF
| Phosphotriesterase variant Rev12 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, Phosphotriesterase variant PTE-revR12, ... | Authors: | Campbell, E, Kaltenbach, M, Tokuriki, N, Jackson, C.J. | Deposit date: | 2014-04-12 | Release date: | 2015-05-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat. Chem. Biol., 12, 2016
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4PCN
| Phosphotriesterase variant R22 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Phosphotriesterase variant PTE-R22, ZINC ION | Authors: | Jackson, C.J, Campbell, E, Kaltenbach, M, Tokuriki, N. | Deposit date: | 2014-04-16 | Release date: | 2015-05-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.54 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat. Chem. Biol., 12, 2016
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4PCP
| Crystal structure of Phosphotriesterase variant R0 | Descriptor: | CACODYLATE ION, Phosphotriesterase variant PTE-R0, ZINC ION | Authors: | Campbell, E, Kaltenbach, M, Tokuriki, N, Jackson, C.J. | Deposit date: | 2014-04-16 | Release date: | 2015-05-06 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The role of protein dynamics in the evolution of new enzyme function. Nat. Chem. Biol., 12, 2016
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6I3T
| Crystal structure of murine neuroglobin bound to CO at 40 K. | Descriptor: | ACETATE ION, CARBON MONOXIDE, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Ardiccioni, C, Exertier, C. | Deposit date: | 2018-11-07 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ligand pathways in neuroglobin revealed by low-temperature photodissociation and docking experiments. Iucrj, 6, 2019
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6I40
| Crystal structure of murine neuroglobin bound to CO at 15K under illumination using optical fiber | Descriptor: | ACETATE ION, CARBON MONOXIDE, FORMIC ACID, ... | Authors: | Savino, C, Montemiglio, L.C, Ardiccioni, C, Exertier, C, Vallone, B. | Deposit date: | 2018-11-08 | Release date: | 2019-09-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Ligand pathways in neuroglobin revealed by low-temperature photodissociation and docking experiments. Iucrj, 6, 2019
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5DPZ
| Endothiapepsin in complex with fragment 31 | Descriptor: | 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.328 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DQ2
| Endothiapepsin in complex with fragment 48 | Descriptor: | 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.514 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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5DQ1
| Endothiapepsin in complex with fragment 34 | Descriptor: | 1,2-ETHANEDIOL, 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one, Endothiapepsin, ... | Authors: | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | Deposit date: | 2015-09-14 | Release date: | 2016-09-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.489 Å) | Cite: | Crystallographic Fragment Screening of an Entire Library To Be Published
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1U6Q
| Substituted 2-Naphthamadine inhibitors of Urokinase | Descriptor: | TRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE, Urokinase-type plasminogen activator | Authors: | Bruncko, M, McClellan, W, Wendt, M.D, Sauer, D.R, Geyer, A, Dalton, C.R, Kaminski, M.K, Nienaber, V.L, Rockway, T.R, Giranda, V.L. | Deposit date: | 2004-07-30 | Release date: | 2004-10-19 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Naphthamidine urokinase plasminogen activator inhibitors with improved pharmacokinetic properties. Bioorg.Med.Chem.Lett., 15, 2005
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6EZ2
| Human butyrylcholinesterase carbamylated. | 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: | Brazzolotto, X, de la Mora, E, Dighe, S.N, Ross, B.P. | Deposit date: | 2017-11-14 | Release date: | 2018-12-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Rivastigmine and metabolite analogues with putative Alzheimer's disease-modifying properties in a Caenorhabditis elegans model. Commun Chem, 2019
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2BDF
| Src kinase in complex with inhibitor AP23451 | Descriptor: | Proto-oncogene tyrosine-protein kinase Src, {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL]AMINO}PHENYL)(HYDROXY)PHOSPHORYL]METHYL}PHOSPHONIC ACID | Authors: | Dalgarno, D, Stehle, T, Schelling, P, Sawyer, T, Narula, S. | Deposit date: | 2005-10-20 | Release date: | 2006-10-24 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural basis of Src tyrosine kinase inhibition with a new class of potent and selective trisubstituted purine-based compounds. Chem.Biol.Drug Des., 67, 2006
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4KJU
| Crystal structure of XIAP-Bir2 with a bound benzodiazepinone inhibitor. | Descriptor: | E3 ubiquitin-protein ligase XIAP, N-{(3S)-5-(4-aminobenzoyl)-1-[(2-methoxynaphthalen-1-yl)methyl]-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-3-yl}-N~2~-methyl-L-alaninamide, ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-05-03 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain. J.Med.Chem., 56, 2013
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4KJV
| Crystal structure of XIAP-Bir2 with a bound spirocyclic benzoxazepinone inhibitor. | Descriptor: | 6-methoxy-5-({(3S)-3-[(N-methyl-L-alanyl)amino]-4-oxo-2',3,3',4,5',6'-hexahydro-5H-spiro[1,5-benzoxazepine-2,4'-pyran]-5-yl}methyl)naphthalene-2-carboxylic acid, E3 ubiquitin-protein ligase XIAP, ZINC ION | Authors: | Lukacs, C.M, Janson, C.A. | Deposit date: | 2013-05-03 | Release date: | 2013-11-27 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Optimization of Benzodiazepinones as Selective Inhibitors of the X-Linked Inhibitor of Apoptosis Protein (XIAP) Second Baculovirus IAP Repeat (BIR2) Domain. J.Med.Chem., 56, 2013
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3TJP
| Crystal Structure of PI3K gamma with N6-(3,4-dimethoxyphenyl)-2-morpholino-[4,5'-bipyrimidine]-2',6-diamine | Descriptor: | N~6~-(3,4-dimethoxyphenyl)-2-(morpholin-4-yl)-4,5'-bipyrimidine-2',6-diamine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | Authors: | Knapp, M.S, Elling, R.A, Ornelas, E. | Deposit date: | 2011-08-24 | Release date: | 2012-08-29 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | The Identification of 5-(2,4-dimorpholinopyrimidin-6-yl)-4-(trifluoromethyl)pyridin-2-amine (NVP-BKM120) as a Potent, Selective and Orally Bioavailable Class I PI3 Kinase Inhibitor for the Treatment of Cancer To be Published
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2BDJ
| Src kinase in complex with inhibitor AP23464 | Descriptor: | 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL, Proto-oncogene tyrosine-protein kinase Src | Authors: | Dalgarno, D, Stehle, T, Schelling, P, Narula, S, Sawyer, T. | Deposit date: | 2005-10-20 | Release date: | 2006-10-24 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of Src tyrosine kinase inhibition with a new class of potent and selective trisubstituted purine-based compounds. Chem.Biol.Drug Des., 67, 2006
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2VK1
| Crystal structure of the Saccharomyces cerevisiae pyruvate decarboxylase variant D28A in complex with its substrate | Descriptor: | MAGNESIUM ION, PYRUVATE DECARBOXYLASE ISOZYME 1, PYRUVIC ACID, ... | Authors: | Kutter, S, Weik, M, Weiss, M.S, Konig, S. | Deposit date: | 2007-12-16 | Release date: | 2009-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Covalently Bound Substrate at the Regulatory Site of Yeast Pyruvate Decarboxylases Triggers Allosteric Enzyme Activation. J.Biol.Chem., 284, 2009
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2VK8
| Crystal structure of the Saccharomyces cerevisiae pyruvate decarboxylase variant E477Q in complex with its substrate | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, MAGNESIUM ION, PYRUVATE DECARBOXYLASE ISOZYME 1, ... | Authors: | Kutter, S, Weik, M, Weiss, M.S, Konig, S. | Deposit date: | 2007-12-17 | Release date: | 2009-01-27 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Covalently Bound Substrate at the Regulatory Site of Yeast Pyruvate Decarboxylases Triggers Allosteric Enzyme Activation. J.Biol.Chem., 284, 2009
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