5RGB
 
 | | Crystal Structure of Kemp Eliminase HG3.3b with bound transition state analogue, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3.3b, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RGD
 | | Crystal Structure of Kemp Eliminase HG3.14 with bound transition state analogue, 277K | | Descriptor: | 6-NITROBENZOTRIAZOLE, Kemp Eliminase HG3.14, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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4FX0
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5RG6
 | | Crystal Structure of Kemp Eliminase HG3.7 in unbound state, 277K | | Descriptor: | Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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5RG5
 | | Crystal Structure of Kemp Eliminase HG3.3b in unbound state, 277K | | Descriptor: | ACETATE ION, Kemp Eliminase HG3, SULFATE ION | | Authors: | Broom, A, Rakotoharisoa, R.V, Thompson, M.C, Fraser, J.S, Chica, R.A. | | Deposit date: | 2020-03-19 | | Release date: | 2020-07-22 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Ensemble-based enzyme design can recapitulate the effects of laboratory directed evolution in silico.
Nat Commun, 11, 2020
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2JBR
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2JBS
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2JBT
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4HXP
 | | Brd4 Bromodomain 1 complex with 4-(2-OXO-1,3-OXAZOLIDIN-3-YL)BENZAMIDE inhibitor | | Descriptor: | 4-(2-oxo-1,3-oxazolidin-3-yl)benzamide, Bromodomain-containing protein 4 | | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | | Deposit date: | 2012-11-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
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4HXN
 | | Brd4 Bromodomain 1 complex with 4-(2-FLUOROPHENYL)-1,3-THIAZOL-2(3H)-ONE inhibitor | | Descriptor: | 4-(2-fluorophenyl)-1,3-thiazol-2(3H)-one, Bromodomain-containing protein 4 | | Authors: | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | | Deposit date: | 2012-11-12 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain.
J.Med.Chem., 56, 2013
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3DAJ
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2N3T
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2N3W
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2N3U
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4L91
 | | Crystal structure of Human Hsp90 with X29 | | Descriptor: | 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
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4L94
 | | Crystal structure of Human Hsp90 with S46 | | Descriptor: | (4-hydroxyphenyl)(4-methylpiperazin-1-yl)methanone, Heat shock protein HSP 90-alpha | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.649 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
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1DKW
 | | CRYSTAL STRUCTURE OF TRIOSE-PHOSPHATE ISOMERASE WITH MODIFIED SUBSTRATE BINDING SITE | | Descriptor: | TERTIARY-BUTYL ALCOHOL, TRIOSEPHOSPHATE ISOMERASE | | Authors: | Norledge, B.V, Lambeir, A.M, Abagyan, R.A, Rottman, A, Fernandez, A.M, Filimonov, V.V, Peter, M.G, Wierenga, R.K. | | Deposit date: | 1999-12-08 | | Release date: | 2000-11-03 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Modeling, mutagenesis, and structural studies on the fully conserved phosphate-binding loop (loop 8) of triosephosphate isomerase: toward a new substrate specificity.
Proteins, 42, 2001
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7LVT
 | | Structure of full-length GluK1 with L-Glu | | Descriptor: | Isoform Glur5-2 of Glutamate receptor ionotropic, kainate 1 | | Authors: | Meyerson, J.R, Selvakumar, P. | | Deposit date: | 2021-02-26 | | Release date: | 2021-11-03 | | Last modified: | 2024-10-09 | | Method: | ELECTRON MICROSCOPY (4.6 Å) | | Cite: | Structural and compositional diversity in the kainate receptor family.
Cell Rep, 37, 2021
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2CYE
 | | Crystal structure of Thioesterase complexed with coenzyme A and Zn from Thermus thermophilus HB8 | | Descriptor: | COENZYME A, Putative thioesterase, ZINC ION | | Authors: | Hosaka, T, Kato-Murayama, M, Murayama, K, Kishishita, S, Handa, N, Shirouzu, M, Yokoyama, S, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | | Deposit date: | 2005-07-06 | | Release date: | 2006-01-06 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of the putative thioesterase protein TTHA1846 from Thermus thermophilus HB8 complexed with coenzyme A and a zinc ion.
Acta Crystallogr.,Sect.D, 65, 2009
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2N3V
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4L8Z
 | | Crystal structure of Human Hsp90 with RL1 | | Descriptor: | Heat shock protein HSP 90-alpha, [5-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2,4-dihydroxyphenyl](3,4-dihydroisoquinolin-2(1H)-yl)methanone | | Authors: | Li, J, Ren, J, Yang, M, Xiong, B, He, J. | | Deposit date: | 2013-06-18 | | Release date: | 2014-06-18 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.703 Å) | | Cite: | Identification of a new series of potent diphenol HSP90 inhibitors by fragment merging and structure-based optimization
Bioorg.Med.Chem.Lett., 24, 2014
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2KBH
 | | solution structure of BmKalphaTx11 (major conformation) | | Descriptor: | Toxin Bmka2 | | Authors: | Zhu, J, Wu, H. | | Deposit date: | 2008-11-28 | | Release date: | 2009-12-08 | | Last modified: | 2019-12-11 | | Method: | SOLUTION NMR | | Cite: | Solution structure of BmKalphaTx11, a toxin from the venom of the Chinese scorpion Buthus martensii Karsch
Biochem.Biophys.Res.Commun., 391, 2010
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2PET
 | | Lutheran glycoprotein, N-terminal domains 1 and 2. | | Descriptor: | Lutheran blood group glycoprotein | | Authors: | Burton, N, Brady, R.L. | | Deposit date: | 2007-04-03 | | Release date: | 2007-12-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | The Laminin 511/521-binding site on the Lutheran blood group glycoprotein is located at the flexible junction of Ig domains 2 and 3.
Blood, 110, 2007
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2PF6
 | | Lutheran glycoprotein, N-terminal domains 1 and 2 | | Descriptor: | Lutheran blood group glycoprotein | | Authors: | Burton, N, Brady, R.L. | | Deposit date: | 2007-04-04 | | Release date: | 2007-12-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The Laminin 511/521-binding site on the Lutheran blood group glycoprotein is located at the flexible junction of Ig domains 2 and 3.
Blood, 110, 2007
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1X8H
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