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4CST
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BU of 4cst by Molmil
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
4CSS
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BU of 4css by Molmil
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
7BKU
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BU of 7bku by Molmil
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
7BKS
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BU of 7bks by Molmil
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
7BKV
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BU of 7bkv by Molmil
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
7BKW
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BU of 7bkw by Molmil
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
7NT1
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BU of 7nt1 by Molmil
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
7NT2
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BU of 7nt2 by Molmil
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
7NUK
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BU of 7nuk by Molmil
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
7NT3
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BU of 7nt3 by Molmil
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
7NTV
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BU of 7ntv by Molmil
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
5L4W
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BU of 5l4w by Molmil
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
5L4X
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BU of 5l4x by Molmil
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
5L4U
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BU of 5l4u by Molmil
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
5L4Y
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BU of 5l4y by Molmil
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
5L4T
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BU of 5l4t by Molmil
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
5L4V
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BU of 5l4v by Molmil
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
5MCA
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BU of 5mca by Molmil
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
7BKZ
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BU of 7bkz by Molmil
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
7BKY
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BU of 7bky by Molmil
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
7BKR
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BU of 7bkr by Molmil
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
4XO9
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BU of 4xo9 by Molmil
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
4XO8
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BU of 4xo8 by Molmil
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
4XOD
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BU of 4xod by Molmil
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
4XOC
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BU of 4xoc by Molmil
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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