PDB: 72744 resultsInfo pagesStatus searchChemie searchBIRD

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5E4M	Hydroxynitrile lyase from the fern Davallia tyermanii in complex with p-hydroxybenzaldehyde Descriptor: Hydroxynitrile lyase, P-HYDROXYBENZALDEHYDE Authors: Pavkov-Keller, T, Diepold, M, Gruber, K. Deposit date: 2015-10-06 Release date: 2016-10-05 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.801 Å) Cite: Enzyme discovery beyond homology: a unique hydroxynitrile lyase in the Bet v1 superfamily. Sci Rep, 7, 2017
5E4B	Hydroxynitrile lyase from the fern Davallia tyermanii in complex with (R)-mandelonitrile / benzaldehyde Descriptor: (2R)-hydroxy(phenyl)ethanenitrile, Hydroxynitrile lyase, benzaldehyde Authors: Pavkov-Keller, T, Diepold, M, Gruber, K. Deposit date: 2015-10-05 Release date: 2016-10-05 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Enzyme discovery beyond homology: a unique hydroxynitrile lyase in the Bet v1 superfamily. Sci Rep, 7, 2017
4J2P	Crystal structure of LuxF from Photobacterium leiognathi Descriptor: Non-fluorescent flavoprotein Authors: Winkler, A, Macheroux, P, Gruber, K. Deposit date: 2013-02-05 Release date: 2014-02-05 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Structural and biochemical properties of LuxF from Photobacterium leiognathi. Biochim. Biophys. Acta, 1854, 2015
6E9N	E. coli D-galactonate:proton symporter in the inward open form Descriptor: D-galactonate transport, D-gluconic acid, nonyl beta-D-glucopyranoside Authors: Leano, J.B, Edwards, R.H, Stroud, R.M. Deposit date: 2018-08-01 Release date: 2019-05-22 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.915 Å) Cite: Structures suggest a mechanism for energy coupling by a family of organic anion transporters. Plos Biol., 17, 2019
5BRU	Catalytic Improvement of an Artificial Metalloenzyme by Computational Design Descriptor: Carbonic anhydrase 2, SULFATE ION, ZINC ION, ... Authors: Heinisch, T, Pellizzoni, M, Duerrenberger, M, Tinberg, C.E, Koehler, V, Klehr, J, Haeussinger, D, Baker, D, Ward, T.R. Deposit date: 2015-06-01 Release date: 2015-06-24 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.6 Å) Cite: Improving the Catalytic Performance of an Artificial Metalloenzyme by Computational Design. J.Am.Chem.Soc., 137, 2015
5E4D	Hydroxynitrile lyase from the fern Davallia tyermanii in complex with benzoic acid Descriptor: BENZOIC ACID, Hydroxynitrile lyase Authors: Pavkov-Keller, T, Diepold, M, Gruber, K. Deposit date: 2015-10-05 Release date: 2016-10-12 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Enzyme discovery beyond homology: a unique hydroxynitrile lyase in the Bet v1 superfamily. Sci Rep, 7, 2017
5BK2	Crystal structure of maltose binding protein in complex with a peristeric synthetic antibody Descriptor: CHLORIDE ION, GLYCEROL, Maltose-binding periplasmic protein, ... Authors: Mukherjee, S, Kossiakoff, A.A. Deposit date: 2017-09-12 Release date: 2018-01-17 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Engineered synthetic antibodies as probes to quantify the energetic contributions of ligand binding to conformational changes in proteins. J. Biol. Chem., 293, 2018
5BK1	Crystal structure of maltose binding protein in complex with an endosteric synthetic antibody Descriptor: CHLORIDE ION, GLYCEROL, Maltose binding protein, ... Authors: Mukherjee, S, Kossiakoff, A.A. Deposit date: 2017-09-12 Release date: 2018-01-17 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Engineered synthetic antibodies as probes to quantify the energetic contributions of ligand binding to conformational changes in proteins. J. Biol. Chem., 293, 2018
5C27	Crystal structure of SYK in complex with compound 2 Descriptor: 3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide, GLU-VAL-TYR-GLU-SER, GLYCEROL, ... Authors: Han, S, Chang, J. Deposit date: 2015-06-15 Release date: 2015-10-07 Last modified: 2016-02-03 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Imidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP). Chemmedchem, 11, 2016
5E46	Hydroxynitrile lyase from the fern Davallia tyermanii Descriptor: Hydroxynitrile lyase Authors: Pavkov-Keller, T, Diepold, M, Gruber, K. Deposit date: 2015-10-05 Release date: 2016-10-05 Last modified: 2020-12-23 Method: X-RAY DIFFRACTION (1.854 Å) Cite: Enzyme discovery beyond homology: a unique hydroxynitrile lyase in the Bet v1 superfamily. Sci Rep, 7, 2017
6O0I	NMR ensemble of computationally designed protein XAA Descriptor: Design construct XAA Authors: Wei, K.Y, Moschidi, D, Nerli, S, Sgourakis, N, Baker, D. Deposit date: 2019-02-16 Release date: 2020-04-22 Last modified: 2024-05-15 Method: SOLUTION NMR Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
1E5U	NMR Representative Structure of Intimin-190 (Int190) from Enteropathogenic E. coli Descriptor: INTIMIN Authors: Prasannan, S, Matthews, S.J, Batchelor, M, Daniell, S, Reece, S, Frankel, G, Dougan, G, Connerton, I, Bloomberg, G. Deposit date: 2000-08-02 Release date: 2000-08-16 Last modified: 2024-10-16 Method: SOLUTION NMR Cite: Structural Basis for Recognition of the Translocated Intimin Receptor (Tir) by Intimin from Enteropathogenic E. Coli Embo J., 19, 2000
6X4O	Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (compound 21) Descriptor: (2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A Authors: Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. Deposit date: 2020-05-22 Release date: 2020-06-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
6NY8	Crystal structure of computationally designed protein XAA_GVDQ with calcium Descriptor: CALCIUM ION, CHLORIDE ION, Design construct XAA_GVDQ Authors: Wei, K.Y, Bick, M.J. Deposit date: 2019-02-11 Release date: 2020-04-22 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
6NYE	Crystal structure of computationally designed protein XAX Descriptor: Design construct XAX Authors: Wei, K.Y, Bick, M.J. Deposit date: 2019-02-11 Release date: 2020-04-22 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
6NZ1	Crystal structure of computationally designed protein XXA_GVDQ Descriptor: Design construct XXA_GVDQ Authors: Wei, K.Y, Bick, M.J. Deposit date: 2019-02-12 Release date: 2020-04-22 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
6NXM	Crystal structure of computationally designed protein XAA_GVDQ Descriptor: Design construct XAA_GVDQ Authors: Wei, K.Y, Bick, M.J. Deposit date: 2019-02-08 Release date: 2020-04-22 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
6X3R	Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors Descriptor: Peptidyl-prolyl cis-trans isomerase A, methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate Authors: Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. Deposit date: 2020-05-21 Release date: 2020-06-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
6X4P	Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone (compound 28) Descriptor: (2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-15-oxa-3,9,12,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone, Peptidyl-prolyl cis-trans isomerase A Authors: Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. Deposit date: 2020-05-22 Release date: 2020-06-24 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (1.5 Å) Cite: Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
6NX2	Crystal structure of computationally designed protein AAA Descriptor: BROMIDE ION, Design construct AAA Authors: Wei, K.Y, Bick, M.J. Deposit date: 2019-02-07 Release date: 2020-04-22 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
6NZ3	Crystal structure of computationally designed protein XAA_GGHN Descriptor: CHLORIDE ION, Design construct XAA_GGHN Authors: Wei, K.Y, Bick, M.J. Deposit date: 2019-02-12 Release date: 2020-04-22 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
5SV0	Structure of the ExbB/ExbD complex from E. coli at pH 7.0 Descriptor: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Biopolymer transport protein ExbB, CALCIUM ION Authors: Celia, H, Botos, I, Lloubes, R, Buchanan, S.K, Noinaj, N. Deposit date: 2016-08-04 Release date: 2016-09-28 Last modified: 2019-12-11 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structural insight into the role of the Ton complex in energy transduction. Nature, 538, 2016
6NYI	Crystal structure of computationally designed protein XXA Descriptor: Design construct XXA Authors: Wei, K.Y, Bick, M.J. Deposit date: 2019-02-11 Release date: 2020-04-22 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
6NYK	Crystal structure of computationally designed protein XAX_GGDQ Descriptor: Design construct XAX_GGDQ Authors: Wei, K.Y, Bick, M.J. Deposit date: 2019-02-11 Release date: 2020-04-22 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Computational design of closely related proteins that adopt two well-defined but structurally divergent folds. Proc.Natl.Acad.Sci.USA, 117, 2020
8DCT	Lysozyme cluster 3 dual apo structure Descriptor: 2-acetamido-2-deoxy-alpha-D-glucopyranose, BENZAMIDINE, CHLORIDE ION, ... Authors: Soares, A.S, Yamada, Y, Jakoncic, J, Schneider, D.K, Bernstein, H.J. Deposit date: 2022-06-17 Release date: 2022-08-17 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2 Å) Cite: Serial crystallography with multi-stage merging of thousands of images. Acta Crystallogr.,Sect.F, 78, 2022

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