4X5Q
 
 | | Crystal structure of FimH in complex with 5-nitro-indolinylphenyl alpha-D-mannopyranoside | | Descriptor: | 4-(5-nitro-1H-indol-1-yl)phenyl alpha-D-mannopyranoside, Protein FimH | | Authors: | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | | Deposit date: | 2014-12-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Chembiochem, 16, 2015
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4X50
 | | Crystal structure of FimH in complex with biphenyl alpha-D-mannopyranoside | | Descriptor: | Protein FimH, biphenyl-4-yl alpha-D-mannopyranoside | | Authors: | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | | Deposit date: | 2014-12-04 | | Release date: | 2015-05-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Chembiochem, 16, 2015
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4X5R
 | | Crystal structure of FimH in complex with a squaryl-phenyl alpha-D-mannopyranoside derivative | | Descriptor: | 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside, Protein FimH, SULFATE ION | | Authors: | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | | Deposit date: | 2014-12-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Chembiochem, 16, 2015
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4X5P
 | | Crystal structure of FimH in complex with a benzoyl-amidophenyl alpha-D-mannopyranoside | | Descriptor: | 4-{[3-chloro-4-(alpha-D-mannopyranosyloxy)phenyl]carbamoyl}benzoic acid, Protein FimH | | Authors: | Preston, R.C, Jakob, R.P, Fiege, B, Zihlmann, P, Rabbani, S, Schwardt, O, Jiang, X, Ernst, B, Maier, T. | | Deposit date: | 2014-12-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (0.997 Å) | | Cite: | The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X-ray Crystallography.
Chembiochem, 16, 2015
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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: | 2024-11-13 | | 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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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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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: | 2024-11-13 | | 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: | 2024-10-16 | | 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: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | E-selectin lectin with different glycomimetic ligands
To Be Published
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5CGB
 | | Crystal structure of FimH in complex with heptyl alpha-D-septanoside | | Descriptor: | (6R)-1,6-anhydro-2-O-heptyl-6-(hydroxymethyl)-D-galactitol, Protein FimH, SULFATE ION | | Authors: | Jakob, R.P, Preston, R.P, Zihlmann, P, Fiege, B, Sager, C.P, Vannam, R, Rabbani, S, Zalewski, A, Maier, T, Ernst, B, Peczuh, M. | | Deposit date: | 2015-07-09 | | Release date: | 2016-07-20 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | The price of flexibility - a case study on septanoses as pyranose mimetics.
Chem Sci, 9, 2018
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4Z3H
 | | Crystal structure of the lectin domain of PapG from E. coli BI47 in complex with 4-methoxyphenyl beta-D-galabiose in space group P21 | | Descriptor: | 4-methoxyphenol, PapG, lectin domain, ... | | Authors: | Jakob, R.P, Navarra, G, Zihlmann, P, Stangier, K, Preston, R.C, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2015-03-31 | | Release date: | 2016-04-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity.
Chembiochem, 18, 2017
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4Z3J
 | | Crystal structure of the lectin domain of PapG from E. coli BI47 in space group P1 | | Descriptor: | PapG, lectin domain | | Authors: | Jakob, R.P, Navarra, G, Zihlmann, P, Stangier, K, Preston, R.C, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2015-03-31 | | Release date: | 2016-04-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity.
Chembiochem, 18, 2017
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4Z3F
 | | Crystal structure of the lectin domain of PapG from E. coli BI47 in complex with SSEA4 in space group P21 | | Descriptor: | N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)-alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose, PapG, lectin domain, ... | | Authors: | Jakob, R.P, Navarra, G, Zihlmann, P, Stangier, K, Preston, R.C, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2015-03-31 | | Release date: | 2016-04-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity.
Chembiochem, 18, 2017
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4Z3E
 | | Crystal structure of the lectin domain of PapG from E. coli BI47 in complex with SSEA4 in space group P212121 | | Descriptor: | PapG, lectin domain, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose-(1-3)-alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Jakob, R.P, Navarra, G, Zihlmann, P, Stangier, K, Preston, R.C, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2015-03-31 | | Release date: | 2016-04-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity.
Chembiochem, 18, 2017
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4Z3I
 | | Crystal structure of the lectin domain of PapG from E. coli BI47 in spacegroup P21212 | | Descriptor: | PapG, lectin domain | | Authors: | Jakob, R.P, Navarra, G, Zihlmann, P, Stangier, K, Preston, R.C, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2015-03-31 | | Release date: | 2016-04-13 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.739 Å) | | Cite: | Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity.
Chembiochem, 18, 2017
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4Z3G
 | | Crystal structure of the lectin domain of PapG from E. coli BI47 in complex with 4-methoxyphenyl beta-D-galabiose in space group P212121 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-methoxyphenol, PapG, ... | | Authors: | Jakob, R.P, Navarra, G, Zihlmann, P, Stangier, K, Preston, R.C, Rabbani, S, Maier, T, Ernst, B. | | Deposit date: | 2015-03-31 | | Release date: | 2016-04-13 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Carbohydrate-Lectin Interactions: An Unexpected Contribution to Affinity.
Chembiochem, 18, 2017
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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: | 2024-11-13 | | 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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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: | 2024-11-06 | | 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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4BUQ
 | | Crystal structure of wild type FimH lectin domain 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: | 2013-06-23 | | Release date: | 2014-02-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.199 Å) | | Cite: | Validation of Reactivity Descriptors to Assess the Aromatic Stacking within the Tyrosine Gate of Fimh
Acs Med.Chem.Lett., 4, 2013
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