4CST
| Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile | Descriptor: | 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile, PROTEIN FIMH | Authors: | Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B. | Deposit date: | 2014-03-10 | Release date: | 2015-02-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem., 58, 2015
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4CSS
| Crystal structure of FimH in complex with a sulfonamide biphenyl alpha D-mannoside | Descriptor: | 4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide, GLYCEROL, PROTEIN FIMH | Authors: | Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B. | Deposit date: | 2014-03-10 | Release date: | 2015-02-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.069 Å) | Cite: | Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem., 58, 2015
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7BKU
| Endothiapepsin structure obtained at 100K with fragment JFD03909 bound | Descriptor: | 1,10-PHENANTHROLINE, DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Endothiapepsin structure obtained at 100K with fragment JFD03909 bound To Be Published
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7BKS
| 100K endothiapepsin structure obtained in presence of 40 mM DMSO | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | 100K endothiapepsin structure obtained in presence of 40 mM DMSO To Be Published
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7BKV
| Endothiapepsin structure obtained at 100K with fragment AC39729 bound | Descriptor: | 5-fluoranylpyridin-2-amine, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Endothiapepsin structure obtained at 100K with fragment AC39729 bound To Be Published
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7BKW
| Endothiapepsin structure obtained at 100K with fragment BTB09871 bound | Descriptor: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | Authors: | Engilberge, S, Huang, C.-Y, Smith, K.M.L, Eris, D, Marsh, M, Wang, M, Wojdyla, J.A. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Endothiapepsin structure obtained at 100K with fragment BTB09871 bound To Be Published
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7NT1
| Crystal structure of SARS CoV2 main protease in complex with FSP007 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, [(2R)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxidanylidene-butan-2-yl] prop-2-enoate | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | Deposit date: | 2021-03-08 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT2
| Crystal structure of SARS CoV2 main protease in complex with FSP006 | Descriptor: | 3C-like proteinase, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | Deposit date: | 2021-03-08 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.145 Å) | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NUK
| Crystal structure of SARS CoV2 main protease in complex with EG009 (modelled using PanDDA event map) | Descriptor: | 2-[2-chloranylethanoyl(propyl)amino]-~{N}-(2-methoxyphenyl)ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | Deposit date: | 2021-03-12 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NT3
| Crystal structure of SARS CoV2 main protease in complex with FSCU015 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | Deposit date: | 2021-03-08 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.325 Å) | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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7NTV
| Crystal structure of SARS CoV2 main protease in complex with DN_EG_002 (modelled using PanDDA event map) | Descriptor: | 2-acetamido-N-cyclopropyl-5-phenyl-thiophene-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Oerlemans, R, Eris, D, Wang, M, Sharpe, M, Domling, A, Groves, M.R. | Deposit date: | 2021-03-10 | Release date: | 2021-06-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.065 Å) | Cite: | Combining High-Throughput Synthesis and High-Throughput Protein Crystallography for Accelerated Hit Identification. Angew.Chem.Int.Ed.Engl., 60, 2021
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5L4W
| Crystal structure of FimH lectin domain in complex with 3-Fluoro-Heptylmannoside | Descriptor: | Protein FimH, heptyl 3-fluoro-alpha-D-mannopyranoside | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | Deposit date: | 2016-05-26 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible To Be Published
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5L4X
| Crystal structure of FimH lectin domain in complex with 4-Deoxy-Heptylmannoside | Descriptor: | Protein FimH, heptyl 4-deoxy-4-deoxy-alpha-D-mannopyranoside | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | Deposit date: | 2016-05-26 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible To Be Published
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5L4U
| Crystal structure of FimH lectin domain in complex with 2-Fluoro-Heptylmannoside | Descriptor: | Protein FimH, heptyl 2-fluoro-alpha-D-mannopyranoside | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | Deposit date: | 2016-05-26 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible To Be Published
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5L4Y
| Crystal structure of FimH lectin domain in complex with 4-Fluoro-Heptylmannoside | Descriptor: | Protein FimH, heptyl 4-deoxy-4-fluoro-alpha-D-mannopyranoside | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | Deposit date: | 2016-05-26 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible To Be Published
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5L4T
| Crystal structure of FimH lectin domain in complex with 2-Deoxy-Heptylmannoside | Descriptor: | Protein FimH, heptyl 2-deoxy-alpha-D-mannopyranoside | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, B. | Deposit date: | 2016-05-26 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible To Be Published
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5L4V
| Crystal structure of FimH lectin domain in complex with 3-Deoxy-Heptylmannoside | Descriptor: | Protein FimH, heptyl 3-deoxy-alpha-D-mannopyranoside | Authors: | Jakob, R.P, Zihlmann, P, Rabbani, S, Maier, T, Ernst, T. | Deposit date: | 2016-05-26 | Release date: | 2017-06-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.99 Å) | Cite: | High-Affinity Carbohydrate-Lectin Interactions: How Nature Makes it Possible To Be Published
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5MCA
| Crystal structure of FimH-LD R60P variant in the apo state | Descriptor: | Protein FimH, SULFATE ION | Authors: | Jakob, R.P, Rabbani, S, Ernst, B, Maier, T. | Deposit date: | 2016-11-09 | Release date: | 2017-12-06 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.604 Å) | Cite: | Conformational switch of the bacterial adhesin FimH in the absence of the regulatory domain: Engineering a minimalistic allosteric system. J. Biol. Chem., 293, 2018
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7BKZ
| Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Endothiapepsin structure obtained at 298K after a soaking with fragment AC39729 from a dataset collected with JUNGFRAU detector To Be Published
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7BKY
| Endothiapepsin structure obtained at 298K with fragment BTB09871 bound from a dataset collected with JUNGFRAU detector | Descriptor: | DIMETHYL SULFOXIDE, Endothiapepsin, PENTAETHYLENE GLYCOL, ... | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Endothiapepsin structure obtained at 298K with fragment BTB09871 bound from a dataset collected with JUNGFRAU detector To Be Published
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7BKR
| Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector | Descriptor: | DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, Endothiapepsin, ... | Authors: | Engilberge, S, Huang, C.-Y, Leonarski, F, Wojdyla, J.A, Marsh, M, Olieric, V, Wang, M. | Deposit date: | 2021-01-17 | Release date: | 2022-03-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Endothiapepsin structure obtained at 298K and 40 mM DMSO from a dataset collected with JUNGFRAU detector To Be Published
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4XO9
| Crystal structure of a FimH*DsG complex from E.coli K12 in space group C2 | Descriptor: | Minor component of type 1 fimbriae, Protein FimH | Authors: | Jakob, R.P, Eras, J, Glockshuber, R, Maier, T. | Deposit date: | 2015-01-16 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun, 7, 2016
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4XO8
| Crystal structure of the FimH lectin domain from E.coli K12 in complex with heptyl alpha-D-mannopyrannoside | Descriptor: | Protein FimH, heptyl alpha-D-mannopyranoside | Authors: | Jakob, R.P, Eras, J, Navarra, G, Ernst, B, Glockshuber, R, Maier, T. | Deposit date: | 2015-01-16 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.698 Å) | Cite: | Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun, 7, 2016
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4XOD
| Crystal structure of a FimH*DsG complex from E.coli F18 | Descriptor: | FimG protein, FimH protein | Authors: | Jakob, R.P, Sauer, M.M, Glockshuber, R, Maier, T. | Deposit date: | 2015-01-16 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.14 Å) | Cite: | Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun, 7, 2016
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4XOC
| Crystal structure of the FimH lectin domain from E.coli F18 in complex with heptyl alpha-D-mannopyrannoside | Descriptor: | FimH protein, heptyl alpha-D-mannopyranoside | Authors: | Jakob, R.P, Sauer, M.M, Navarra, G, Ernst, B, Glockshuber, R, Maier, T. | Deposit date: | 2015-01-16 | Release date: | 2016-01-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Catch-bond mechanism of the bacterial adhesin FimH. Nat Commun, 7, 2016
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