PDB: 66478 resultsInfo pagesStatus searchChemie searchBIRD

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3Q89	Crystal structure of Staphylococcus aureus nucleoside diphosphate kinase complexed with CDP Descriptor: CYTIDINE-5'-DIPHOSPHATE, MAGNESIUM ION, Nucleoside diphosphate kinase Authors: Srivastava, S.K, Rajasree, K, Gopal, B. Deposit date: 2011-01-06 Release date: 2011-07-27 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.9 Å) Cite: Conformational basis for substrate recognition and regulation of catalytic activity in Staphylococcus aureus nucleoside di-phosphate kinase. Biochim.Biophys.Acta, 2011
3Q8U	Crystal structure of Staphylococcus aureus nucleoside diphosphate kinase complexed with ADP Descriptor: ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Nucleoside diphosphate kinase Authors: Srivastava, S.K, Rajasree, K, Gopal, B. Deposit date: 2011-01-07 Release date: 2011-07-27 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.22 Å) Cite: Conformational basis for substrate recognition and regulation of catalytic activity in Staphylococcus aureus nucleoside di-phosphate kinase. Biochim.Biophys.Acta, 1814, 2011
3QGN	The allosteric E*-E equilibrium is a key property of the trypsin fold Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, IODIDE ION, ... Authors: Niu, W, Gohara, D, Chen, Z, Di Cera, E. Deposit date: 2011-01-24 Release date: 2011-07-06 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Crystallographic and kinetic evidence of allostery in a trypsin-like protease. Biochemistry, 50, 2011
5R1Y	PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry D10, DMSO-free Descriptor: 2-methyl-N-(4-methylphenyl)-L-alanine, 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.038 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R2B	PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry H03, DMSO-free Descriptor: Endothiapepsin, N-[(benzyloxy)carbonyl]-N-methyl-L-alanine 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.019 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R2P	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 13, 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.179 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R34	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 28, 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: 2020-07-08 Method: X-RAY DIFFRACTION (0.999 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R3J	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 43, 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.077 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R40	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 60, 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.069 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
6CBF	Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (6a) Descriptor: 2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid, Macrophage migration inhibitory factor, SULFATE ION Authors: Robertson, M.J, Krimmer, S.G, Jorgensen, W.L. Deposit date: 2018-02-02 Release date: 2018-04-04 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem, 13, 2018
5R25	PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry F08, DMSO-free Descriptor: 4-[(methylamino)methyl]phenol, ACETATE ION, 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.078 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R2L	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 09, 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: 2020-07-08 Method: X-RAY DIFFRACTION (0.999 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R31	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 25, 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: 2020-07-08 Method: X-RAY DIFFRACTION (0.92 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
5R3H	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 41, 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.039 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
3REP	Crystal structure of the ILK/alpha-parvin core complex (MnATP) Descriptor: ADENOSINE-5'-TRIPHOSPHATE, Alpha-parvin, Integrin-linked kinase, ... Authors: Fukuda, K, Qin, J. Deposit date: 2011-04-04 Release date: 2011-04-27 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Crystal structure of the ILK/alpha-parvin core complex (MnATP) To be Published
5R3W	PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 56, 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.188 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
3TPZ	2.1 Angstrom crystal structure of the L114P mutant of E. Coli KsgA Descriptor: CHLORIDE ION, PHOSPHATE ION, Ribosomal RNA small subunit methyltransferase A Authors: Scarsdale, J.N, Musayev, F.N, Rife, J.P. Deposit date: 2011-09-08 Release date: 2012-02-15 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Control of Substrate Specificity by a Single Active Site Residue of the KsgA Methyltransferase. Biochemistry, 51, 2012
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: 2020-07-08 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: 2020-07-08 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: 2020-07-08 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: 2020-07-08 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: 2020-07-08 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.038 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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: 2020-07-08 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: 2020-07-08 Method: X-RAY DIFFRACTION (1.048 Å) Cite: F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020

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