PDB: 68717 resultsInfo pagesStatus searchChemie searchBIRD

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5R29	PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G09, DMSO-free Descriptor: (2R)-2-(acetylamino)-4-phenylbutanoic acid, Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.105 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R2R	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 15, DMSO-Free Descriptor: Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.048 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R38	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 32, DMSO-Free Descriptor: Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (1.076 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R3N	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 47, DMSO-Free Descriptor: Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.059 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R1V	PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry C04, DMSO-free Descriptor: 2-hydrazinyl-4-methoxypyrimidine, Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (0.94 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R2A	PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H02, DMSO-free Descriptor: 3-cyclopentyl-1-(piperazin-1-yl)propan-1-one, Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.049 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R2N	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 11, DMSO-Free Descriptor: Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.078 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R33	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 27, DMSO-Free Descriptor: Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (0.92 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R3I	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 42, DMSO-Free Descriptor: Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.039 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R3Y	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 58, DMSO-Free Descriptor: Endothiapepsin Authors: Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. Deposit date: 2020-02-13 Release date: 2020-06-03 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.038 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
6A8B	Ribokinase from Leishmania donovani with AMPPCP Descriptor: CHLORIDE ION, GLYCEROL, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... Authors: Gatreddi, S, Pillalamarri, V, Qureshi, I.A. Deposit date: 2018-07-06 Release date: 2019-07-10 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.01 Å) Cite: Unraveling structural insights of ribokinase from Leishmania donovani. Int.J.Biol.Macromol., 136, 2019
6AMQ	Crystal structure of the DNA polymerase III subunit beta from Enterobacter cloacae Descriptor: DNA polymerase III subunit beta, SULFATE ION Authors: McGrath, A.E, Oakley, A.J. Deposit date: 2017-08-11 Release date: 2017-11-01 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.67 Å) Cite: Crystal structures and biochemical characterization of DNA sliding clamps from three Gram-negative bacterial pathogens. J. Struct. Biol., 204, 2018
5ZFT	Crystal structure of beta-lactamase PenP mutant-E166Y in complex with cephaloridine as "pre-deacylation" intermediate Descriptor: 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Beta-lactamase Authors: Pan, X, Zhao, Y. Deposit date: 2018-03-07 Release date: 2019-03-20 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (1.93 Å) Cite: The hydrolytic water molecule of Class A beta-lactamase relies on the acyl-enzyme intermediate ES* for proper coordination and catalysis. Sci Rep, 10, 2020
5IQF	Aminoglycoside Phosphotransferase (2'')-Ia (CTD of APH(6')-Ie/APH(2'')-Ia) in complex with GDP and Magnesium Descriptor: Bifunctional AAC/APH, CHLORIDE ION, GLYCEROL, ... Authors: Caldwell, S.J, Berghuis, A.M. Deposit date: 2016-03-10 Release date: 2016-05-25 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Antibiotic Binding Drives Catalytic Activation of Aminoglycoside Kinase APH(2)-Ia. Structure, 24, 2016
5IQI	Aminoglycoside Phosphotransferase (2'')-Ia (CTD of AAC(6')-Ie/APH(2'')-Ia) Y237F mutant in complex with GMPPNP and Magnesium Descriptor: Bifunctional AAC/APH, CHLORIDE ION, MAGNESIUM ION, ... Authors: Caldwell, S.J, Berghuis, A.M. Deposit date: 2016-03-10 Release date: 2016-05-25 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Antibiotic Binding Drives Catalytic Activation of Aminoglycoside Kinase APH(2)-Ia. Structure, 24, 2016
5ZG6	Crystal structure of beta-lactamase PenP mutant-E166Y in complex with cephaloridine as "post-acylation" intermediate Descriptor: 5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-ETHYL]-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID, Beta-lactamase Authors: Pan, X, Zhao, Y. Deposit date: 2018-03-07 Release date: 2019-03-20 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2 Å) Cite: The hydrolytic water molecule of Class A beta-lactamase relies on the acyl-enzyme intermediate ES* for proper coordination and catalysis. Sci Rep, 10, 2020
5ZDO	Crystal Structure Analysis of TtQRS in co-crystallised with ATP Descriptor: CHLORIDE ION, Glutamine-tRNA ligase Authors: Mutharasappan, N, Jain, V, Sharma, A, Manickam, Y, Jeyaraman, J. Deposit date: 2018-02-23 Release date: 2018-12-05 Last modified: 2024-11-06 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Structural and functional analysis of Glutaminyl-tRNA synthetase (TtGlnRS) from Thermus thermophilus HB8 and its complexes Int. J. Biol. Macromol., 120, 2018
5J7Q	Macrophage Migration Inhibitory Factor bound to Inhibitor K664 Derivative Descriptor: 4-(imidazo[1,2-a]pyridin-2-yl)benzene-1,2-diol, GLYCEROL, ISOPROPYL ALCOHOL, ... Authors: Robertson, M.J, Jorgensen, W.L. Deposit date: 2016-04-06 Release date: 2016-05-04 Last modified: 2023-09-27 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Irregularities in enzyme assays: The case of macrophage migration inhibitory factor. Bioorg.Med.Chem.Lett., 26, 2016
6B1V	Crystal structure of Ps i-CgsB C78S in complex with i-neocarratetraose Descriptor: 1,2-ETHANEDIOL, 3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose-(1-3)-4-O-sulfo-beta-D-galactopyranose-(1-4)-3,6-anhydro-2-O-sulfo-alpha-D-galactopyranose-(1-3)-4-O-sulfo-beta-D-galactopyranose, CALCIUM ION, ... Authors: Hettle, A.G, Boraston, A.B. Deposit date: 2017-09-19 Release date: 2018-03-14 Last modified: 2023-10-04 Method: X-RAY DIFFRACTION (2.84 Å) Cite: The Molecular Basis of Polysaccharide Sulfatase Activity and a Nomenclature for Catalytic Subsites in this Class of Enzyme. Structure, 26, 2018
5ZDL	Crystal Structure Analysis of TtQRS in co-crystallised with ATP Descriptor: ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Glutamine--tRNA ligase Authors: Mutharasappan, N, Jain, V, Sharma, A, Manickam, Y, Jeyaraman, J. Deposit date: 2018-02-23 Release date: 2018-12-05 Last modified: 2023-11-22 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structural and functional analysis of Glutaminyl-tRNA synthetase (TtGlnRS) from Thermus thermophilus HB8 and its complexes Int. J. Biol. Macromol., 120, 2018
5HBL	Native rhodanese domain of YgaP prepared with 1mM DDT is S-nitrosylated Descriptor: Inner membrane protein YgaP Authors: Eichmann, C, Tzitzilonis, C, Nakamura, T, Kwiatkowski, W, Maslennikov, I, Choe, S, Lipton, S.A, Riek, R. Deposit date: 2015-12-31 Release date: 2016-08-10 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (1.617 Å) Cite: S-Nitrosylation Induces Structural and Dynamical Changes in a Rhodanese Family Protein. J.Mol.Biol., 428, 2016
6A4N	HEWL crystals soaked in 2.5M GuHCl for 8 minutes Descriptor: CHLORIDE ION, GLYCEROL, GUANIDINE, ... Authors: Tushar, R, Kini, R.M, Koh, C.Y, Hosur, M.V. Deposit date: 2018-06-20 Release date: 2019-03-13 Last modified: 2024-10-09 Method: X-RAY DIFFRACTION (1.75 Å) Cite: X-ray crystallographic analysis of time-dependent binding of guanidine hydrochloride to HEWL: First steps during protein unfolding. Int. J. Biol. Macromol., 122, 2019
5JMG	X-ray structure of the complex between bovine pancreatic ribonuclease and pentachlorocarbonyliridate(III) (4 days of soaking) Descriptor: CARBON MONOXIDE, CHLORIDE ION, IRIDIUM ION, ... Authors: Caterino, M, Petruk, A.A, Vergara, A, Ferraro, G, Merlino, A. Deposit date: 2016-04-29 Release date: 2016-07-27 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Mapping the protein-binding sites for iridium(iii)-based CO-releasing molecules. Dalton Trans, 45, 2016
5JML	X-ray structure of the complex between bovine pancreatic ribonuclease and penthachlorocarbonyliridate(III) (2 months of soaking) Descriptor: CARBON MONOXIDE, CHLORIDE ION, IRIDIUM ION, ... Authors: Caterino, M, Petruk, A.A, Vergara, A, Ferraro, G, Merlino, A. Deposit date: 2016-04-29 Release date: 2016-07-27 Last modified: 2024-10-16 Method: X-RAY DIFFRACTION (2.29 Å) Cite: Mapping the protein-binding sites for iridium(iii)-based CO-releasing molecules. Dalton Trans, 45, 2016
5J16	Crystal structure of Inositol monophosphate bound SaIMPase-II Descriptor: CALCIUM ION, D-MYO-INOSITOL-1-PHOSPHATE, Inositol monophosphatase family protein, ... Authors: Dutta, A, Bhattacharyya, S, Das, A.K. Deposit date: 2016-03-29 Release date: 2017-02-08 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.4 Å) Cite: Crystal structure of Inositol monophosphate bound SaIMPase-II To Be Published

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