6C2W
| Crystal structure of human prothrombin mutant S101C/A470C | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, Prothrombin, ... | Authors: | Chinnaraj, M, Chen, Z, Pelc, L, Grese, Z, Bystranowska, D, Di Cera, E, Pozzi, N. | Deposit date: | 2018-01-09 | Release date: | 2018-02-28 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (4.12 Å) | Cite: | Structure of prothrombin in the closed form reveals new details on the mechanism of activation. Sci Rep, 8, 2018
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3PM6
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6C75
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7NTU
| X-ray structure of the complex between human alpha thrombin and two duplex/quadruplex aptamers: NU172 and HD22_27mer | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide, HD22_27mer, ... | Authors: | Troisi, R, Santamaria, A, Sica, F. | Deposit date: | 2021-03-10 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structural and functional analysis of the simultaneous binding of two duplex/quadruplex aptamers to human alpha-thrombin. Int.J.Biol.Macromol., 181, 2021
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6C7L
| Structure of Iron containing alcohol dehydrogenase from Thermococcus thioreducens in a tetragonal crystal form | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Jones, J.A, Larson, S.B, McPherson, A. | Deposit date: | 2018-01-22 | Release date: | 2019-02-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | The structure of an iron-containing alcohol dehydrogenase from a hyperthermophilic archaeon in two chemical states. Acta Crystallogr F Struct Biol Commun, 75, 2019
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6CBG
| Macrophage Migration Inhibitory Factor in Complex with a Pyrazole Inhibitor (5) | Descriptor: | 3-(1H-pyrazol-4-yl)benzoic acid, GLYCEROL, Macrophage migration inhibitory factor, ... | Authors: | Robertson, M.J, Krimmer, S.G, Jorgensen, W.L. | Deposit date: | 2018-02-02 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Optimization of Pyrazoles as Phenol Surrogates to Yield Potent Inhibitors of Macrophage Migration Inhibitory Factor. ChemMedChem, 13, 2018
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3PMB
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6BIA
| Crystal structure of Ps i-CgsB | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, CITRIC ACID, ... | Authors: | Hettle, A.G, Boraston, A.B. | Deposit date: | 2017-11-01 | Release date: | 2018-03-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The Molecular Basis of Polysaccharide Sulfatase Activity and a Nomenclature for Catalytic Subsites in this Class of Enzyme. Structure, 26, 2018
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5IQF
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7SV6
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7SV5
| Crystal structure of SpaA-SLH/G109A in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAcOMe | Descriptor: | GLYCEROL, Surface (S-) layer glycoprotein, methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside | Authors: | Legg, M.S.G, Evans, S.V. | Deposit date: | 2021-11-18 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | The S-layer homology domains of Paenibacillus alvei surface protein SpaA bind to cell wall polysaccharide through the terminal monosaccharide residue. J.Biol.Chem., 298, 2022
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7SV3
| Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAcOMe | Descriptor: | Surface (S-) layer glycoprotein, methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside | Authors: | Legg, M.S.G, Evans, S.V. | Deposit date: | 2021-11-18 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The S-layer homology domains of Paenibacillus alvei surface protein SpaA bind to cell wall polysaccharide through the terminal monosaccharide residue. J.Biol.Chem., 298, 2022
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7SV4
| Crystal structure of SpaA-SLH in complex with 4,6-Pyr-beta-D-ManNAc-(1->4)-beta-D-GlcNAc-(1->3)-4,6-Pyr-beta-D-ManNAcOMe | Descriptor: | GLYCEROL, Surface (S-) layer glycoprotein, methyl 2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl-(1->4)-2-acetamido-2-deoxy-beta-D-glucopyranosyl-(1->3)-2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside | Authors: | Legg, M.S.G, Evans, S.V. | Deposit date: | 2021-11-18 | Release date: | 2022-03-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | The S-layer homology domains of Paenibacillus alvei surface protein SpaA bind to cell wall polysaccharide through the terminal monosaccharide residue. J.Biol.Chem., 298, 2022
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6C19
| FGFR1 kinase complex with inhibitor SN36985 | Descriptor: | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-{(3S)-1-[(2E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl}-7-(methylamino)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Fibroblast growth factor receptor 1, SULFATE ION | Authors: | Yosaatmadja, Y, Smaill, J.B, Squire, C.J. | Deposit date: | 2018-01-04 | Release date: | 2019-01-16 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Understanding the structural requirements for covalent inhibition of FGFR1-3 To Be Published
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3S99
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7THA
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6C76
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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: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.29 Å) | Cite: | Mapping the protein-binding sites for iridium(iii)-based CO-releasing molecules. Dalton Trans, 45, 2016
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5JN8
| Crystal Structure for the complex of human carbonic anhydrase IV and acetazolamide | Descriptor: | 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, ACETATE ION, Carbonic anhydrase 4, ... | Authors: | Chen, Z, Waheed, A, Di Cera, E, Sly, W.S. | Deposit date: | 2016-04-29 | Release date: | 2017-05-03 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV. Eur. Biophys. J., 47, 2018
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5J7P
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5R26
| PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry G02, DMSO-free | Descriptor: | Endothiapepsin, methyl [3-(aminomethyl)phenoxy]acetate | 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 (1.058 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R2K
| PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 07, 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 (1.029 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R30
| PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 24, 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
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5R3G
| PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 40, 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 (1.106 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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5R3X
| PanDDA analysis group deposition -- Auto-refined data of Endothiapepsin for ground state model 57, 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 (1.165 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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