4C16
 
 | | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic antagonist | | Descriptor: | (1R,2R,3S)-3-methylcyclohexane-1,2-diol, (S)-CYCLOHEXYL LACTIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Preston, R.C, Jakob, R.P, Binder, F.P.C, Sager, C.P, Ernst, B, Maier, T. | | Deposit date: | 2013-08-09 | | Release date: | 2014-08-20 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | E-Selectin Ligand Complexes Adopt an Extended High-Affinity Conformation.
J.Mol.Cell.Biol., 8, 2016
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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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4CA4
 | | Crystal structure of FimH lectin domain with the Tyr48Ala mutation, in complex with heptyl alpha-D-mannopyrannoside | | Descriptor: | FIMH, heptyl alpha-D-mannopyranoside | | Authors: | Rabbani, S, Bouckaert, J, Zalewski, A, Preston, R, Eid, S, Thompson, A, Puorger, C, Glockshuber, R, Ernst, B. | | Deposit date: | 2013-10-06 | | Release date: | 2014-10-29 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Mutation of Tyr137 of the universal Escherichia coli fimbrial adhesin FimH relaxes the tyrosine gate prior to mannose binding.
IUCrJ, 4, 2017
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6G2S
 | | Crystal structure of FimH in complex with a pentaflourinated biphenyl alpha D-mannoside | | Descriptor: | (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin | | Authors: | Jakob, R.P, Schoenemann, W, Cramer, J, Muehlethaler, T, Daetwyler, P, Zihlmann, P, Fiege, B, Sager, C.P, Smiesko, M, Rabbani, S, Eris, D, Schwardt, O, Maier, T, Ernst, B. | | Deposit date: | 2018-03-23 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Chemmedchem, 14, 2019
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6G2R
 | | Crystal structure of FimH in complex with a tetraflourinated biphenyl alpha D-mannoside | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile, SULFATE ION, ... | | Authors: | Jakob, R.P, Schoenemann, W, Cramer, J, Muehlethaler, T, Daetwyler, P, Zihlmann, P, Fiege, B, Sager, C.P, Smiesko, M, Rabbani, S, Eris, D, Schwardt, O, Maier, T, Ernst, B. | | Deposit date: | 2018-03-23 | | Release date: | 2019-03-20 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Chemmedchem, 14, 2019
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4CSY
 | | E-selectin lectin, EGF-like and two SCR domains complexed with Sialyl Lewis X | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, E-SELECTIN, ... | | Authors: | Preston, R.C, Jakob, R.P, Binder, F.P.C, Sager, C.P, Ernst, B, Maier, T. | | Deposit date: | 2014-03-11 | | Release date: | 2014-09-24 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | E-Selectin Ligand Complexes Adopt an Extended High-Affinity Conformation.
J.Mol.Cell.Biol., 8, 2016
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2N7A
 | | Solution structure of the human Siglec-8 lectin domain | | Descriptor: | Sialic acid-binding Ig-like lectin 8 | | Authors: | Proepster, J.M, Yang, F, Rabbani, S, Ernst, B, Allain, F.H.-T, Schubert, M. | | Deposit date: | 2015-09-07 | | Release date: | 2016-07-06 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Structural basis for sulfation-dependent self-glycan recognition by the human immune-inhibitory receptor Siglec-8.
Proc.Natl.Acad.Sci.USA, 113, 2016
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2N7B
 | | Solution structure of the human Siglec-8 lectin domain in complex with 6'sulfo sialyl Lewisx | | Descriptor: | 3-aminopropan-1-ol, N-acetyl-alpha-neuraminic acid-(2-3)-6-O-sulfo-beta-D-galactopyranose-(1-4)-[alpha-L-fucopyranose-(1-3)]2-acetamido-2-deoxy-beta-D-glucopyranose, Sialic acid-binding Ig-like lectin 8 | | Authors: | Proepster, J.M, Yang, F, Rabbani, S, Ernst, B, Allain, F.H.-T, Schubert, M. | | Deposit date: | 2015-09-07 | | Release date: | 2016-07-06 | | Last modified: | 2020-07-29 | | Method: | SOLUTION NMR | | Cite: | Structural basis for sulfation-dependent self-glycan recognition by the human immune-inhibitory receptor Siglec-8.
Proc.Natl.Acad.Sci.USA, 113, 2016
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7AYN
 | | Crystal structure of the lectin domain of the FimH variant Arg98Ala, in complex with Methyl 3-chloro-4-D-mannopyranosyloxy-3-biphenylcarboxylate | | Descriptor: | 1,2-ETHANEDIOL, Type 1 fimbrin D-mannose specific adhesin, methyl 3-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]benzoate | | Authors: | Jakob, R.P, Tomasic, T, Rabbani, S, Reisner, A, Jakopin, Z, Maier, T, Ernst, B, Anderluh, M. | | Deposit date: | 2020-11-12 | | Release date: | 2020-12-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Does targeting Arg98 of FimH lead to high affinity antagonists?
Eur.J.Med.Chem., 211, 2020
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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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6EYK
 | | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV355 | | Descriptor: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R},3~{S})-3-methyl-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxy-cyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | | Deposit date: | 2017-11-13 | | Release date: | 2018-11-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | E-selectin lectin with different glycomimetic ligands
To Be Published
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6EYJ
 | | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand NV354 | | Descriptor: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | | Deposit date: | 2017-11-13 | | Release date: | 2018-11-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | E-selectin lectin with different glycomimetic ligands
To Be Published
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6EYI
 | | E-selectin lectin, EGF-like and two SCR domains complexed with glycomimetic ligand BW69669 | | Descriptor: | (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | Authors: | Jakob, R.P, Zihlmann, P, Preston, R.C, Varga, N, Ernst, B, Maier, T. | | Deposit date: | 2017-11-13 | | Release date: | 2018-11-21 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | E-selectin lectin with different glycomimetic ligands
To Be Published
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6GU0
 | | Crystal structure of a FimH*DsG complex from E.coli F18 with bound dimannoside Man(alpha1-3)Man in space group P213 | | Descriptor: | FimG protein, FimH protein, SULFATE ION, ... | | Authors: | Jakob, R.P, Sauer, M.M, Luber, T, Canonica, F, Navarra, G, Ernst, B, Unverzagt, C, Maier, T, Glockshuber, R. | | Deposit date: | 2018-06-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.501 Å) | | Cite: | Binding of the Bacterial Adhesin FimH to Its Natural, Multivalent High-Mannose Type Glycan Targets.
J.Am.Chem.Soc., 141, 2019
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6GTY
 | | Crystal structure of the FimH lectin domain from E.coli K12 in complex with the dimannoside Man(alpha1-6)Man | | Descriptor: | Type 1 fimbrin D-mannose specific adhesin, alpha-D-mannopyranose-(1-6)-methyl alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Sauer, M.M, Luber, T, Canonica, F, Navarra, G, Ernst, B, Unverzagt, C, Maier, T, Glockshuber, R. | | Deposit date: | 2018-06-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Binding of the Bacterial Adhesin FimH to Its Natural, Multivalent High-Mannose Type Glycan Targets.
J.Am.Chem.Soc., 141, 2019
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6GTX
 | | Crystal structure of the FimH lectin domain from E.coli K12 in complex with the dimannoside Man(alpha1-2)Man | | Descriptor: | SULFATE ION, Type 1 fimbrin D-mannose specific adhesin, alpha-D-mannopyranose-(1-2)-methyl alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Sauer, M.M, Luber, T, Canonica, F, Navarra, G, Ernst, B, Unverzagt, C, Maier, T, Glockshuber, R. | | Deposit date: | 2018-06-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Binding of the Bacterial Adhesin FimH to Its Natural, Multivalent High-Mannose Type Glycan Targets.
J.Am.Chem.Soc., 141, 2019
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6GTW
 | | Crystal structure of the FimH lectin domain from E.coli F18 in complex with trimannose | | Descriptor: | CALCIUM ION, FimH protein, alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose | | Authors: | Jakob, R.P, Sauer, M.M, Luber, T, Canonica, F, Navarra, G, Ernst, B, Unverzagt, C, Maier, T, Glockshuber, R. | | Deposit date: | 2018-06-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Binding of the Bacterial Adhesin FimH to Its Natural, Multivalent High-Mannose Type Glycan Targets.
J.Am.Chem.Soc., 141, 2019
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6GTZ
 | | Crystal structure of a FimH*DsG complex from E.coli F18 with bound dimannoside Man(alpha1-3)Man in space group P21 | | Descriptor: | FimG protein, FimH protein, alpha-D-mannopyranose-(1-3)-methyl alpha-D-mannopyranoside | | Authors: | Jakob, R.P, Sauer, M.M, Luber, T, Canonica, F, Navarra, G, Ernst, B, Unverzagt, C, Maier, T, Glockshuber, R. | | Deposit date: | 2018-06-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.719 Å) | | Cite: | Binding of the Bacterial Adhesin FimH to Its Natural, Multivalent High-Mannose Type Glycan Targets.
J.Am.Chem.Soc., 141, 2019
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6GTV
 | | Crystal structure of a FimH*DsG complex from E.coli F18 with bound trimannose | | Descriptor: | DI(HYDROXYETHYL)ETHER, FimG protein, FimH protein, ... | | Authors: | Jakob, R.P, Sauer, M.M, Luber, T, Canonica, F, Navarra, G, Ernst, B, Unverzagt, C, Maier, T, Glockshuber, R. | | Deposit date: | 2018-06-19 | | Release date: | 2019-01-16 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Binding of the Bacterial Adhesin FimH to Its Natural, Multivalent High-Mannose Type Glycan Targets.
J.Am.Chem.Soc., 141, 2019
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5MUC
 | | Crystal structure of the FimH lectin domain in complex with 1,5-Anhydromannitol | | Descriptor: | 1-deoxy-alpha-D-mannopyranose, Protein FimH | | Authors: | Jakob, R.P, Rabbani, S, Ernst, B, Maier, T. | | Deposit date: | 2017-01-13 | | Release date: | 2018-02-14 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | KinITC-One Method Supports both Thermodynamic and Kinetic SARs as Exemplified on FimH Antagonists.
Chemistry, 24, 2018
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5FS5
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5FWR
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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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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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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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