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8USM
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BU of 8usm by Molmil
FmlH Lectin Domain UTI89 - AM4085
Descriptor: 4'-fluoro-6-(trifluoromethyl)[1,1'-biphenyl]-2-yl 2-acetamido-2-deoxy-beta-D-galactopyranoside, Fimbrial protein (Fragment)
Authors:Tamadonfar, K.O, Pinkner, J.P, Maddirala, A.R, Janetka, J.W, Hultgren, S.J.
Deposit date:2023-10-27
Release date:2024-02-14
Last modified:2024-03-27
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery of Orally Bioavailable FmlH Lectin Antagonists as Treatment for Urinary Tract Infections.
J.Med.Chem., 67, 2024
4UV2
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BU of 4uv2 by Molmil
Structure of the curli transport lipoprotein CsgG in a non-lipidated, pre-pore conformation
Descriptor: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
Authors:Goyal, P, Krasteva, P.V, Gerven, N.V, Gubellini, F, Broeck, I.V.D, Troupiotis-Tsailaki, A, Jonckheere, W, Pehau-Arnaudet, G, Pinkner, J.S, Chapman, M.R, Hultgren, S.J, Howorka, S, Fronzes, R, Remaut, H.
Deposit date:2014-08-04
Release date:2014-09-24
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural and Mechanistic Insights Into the Bacterial Amyloid Secretion Channel Csgg.
Nature, 516, 2014
4UV3
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BU of 4uv3 by Molmil
Structure of the curli transport lipoprotein CsgG in its membrane- bound conformation
Descriptor: CURLI PRODUCTION ASSEMBLY/TRANSPORT COMPONENT CSGG
Authors:Goyal, P, Krasteva, P.V, Gerven, N.V, Gubellini, F, Broeck, I.V.D, Troupiotis-Tsailaki, A, Jonckheere, W, Pehau-Arnaudet, G, Pinkner, J.S, Chapman, M.R, Hultgren, S.J, Howorka, S, Fronzes, R, Remaut, H.
Deposit date:2014-08-04
Release date:2014-09-24
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.59 Å)
Cite:Structural and Mechanistic Insights Into the Bacterial Amyloid Secretion Channel Csgg.
Nature, 516, 2014
5VQ5
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BU of 5vq5 by Molmil
Crystal Structure of the Lectin Domain From the F17-like Adhesin, UclD
Descriptor: Adhesin, IODIDE ION
Authors:Klein, R.D, Spaulding, C.N, Dodson, K.W, Pinkner, J.S, Hultgren, S.J, Fremont, D.
Deposit date:2017-05-08
Release date:2017-05-24
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Selective depletion of uropathogenic E. coli from the gut by a FimH antagonist.
Nature, 546, 2017
5JR4
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BU of 5jr4 by Molmil
Crystal structure of FimH A27V/V163A from E. coli UTI89 bound to FimG N-terminal extension
Descriptor: CALCIUM ION, FimG N-terminal extension, GLYCEROL, ...
Authors:Kalas, V, Hultgren, S.J.
Deposit date:2016-05-05
Release date:2017-02-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.596 Å)
Cite:Evolutionary fine-tuning of conformational ensembles in FimH during host-pathogen interactions.
Sci Adv, 3, 2017
6MAW
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BU of 6maw by Molmil
F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[S-methyl-6-(trifluoromethyl)-[1,1'-biphenyl]-3'-yl]oxy}oxan-3-yl]acetamide
Descriptor: Fimbrial adhesin FmlD, N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
Authors:Klein, R.D, Hultgren, S.J.
Deposit date:2018-08-28
Release date:2019-09-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design.
J.Med.Chem., 62, 2019
8DEZ
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BU of 8dez by Molmil
Abp2D Receptor Binding Domain ACICU
Descriptor: Abp2D Receptor Binding Domain, CITRATE ANION, SULFATE ION
Authors:Tamadonfar, K.O, Pinkner, J.P, Dodson, K.W, Kalas, V, Hultgren, S.J.
Deposit date:2022-06-21
Release date:2023-03-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Structure-function correlates of fibrinogen binding by Acinetobacter adhesins critical in catheter-associated urinary tract infections.
Proc.Natl.Acad.Sci.USA, 120, 2023
8DKA
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BU of 8dka by Molmil
Abp2D receptor binding domain R86E
Descriptor: Abp2D Receptor Binding Domain R86E
Authors:Tamadonfar, K.O, Pinkner, J.S, Dodson, K.W, Hultgren, S.J.
Deposit date:2022-07-05
Release date:2023-03-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-function correlates of fibrinogen binding by Acinetobacter adhesins critical in catheter-associated urinary tract infections.
Proc.Natl.Acad.Sci.USA, 120, 2023
8DF0
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BU of 8df0 by Molmil
Abp1D receptor binding domain
Descriptor: Abp1D Receptor Binding Domain
Authors:Tamadonfar, K.O, Pinkner, J.S, Dodson, K.W, Hultgren, S.J.
Deposit date:2022-06-21
Release date:2023-03-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-function correlates of fibrinogen binding by Acinetobacter adhesins critical in catheter-associated urinary tract infections.
Proc.Natl.Acad.Sci.USA, 120, 2023
6CD2
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BU of 6cd2 by Molmil
Crystal structure of the PapC usher bound to the chaperone-adhesin PapD-PapG
Descriptor: Chaperone protein PapD, Outer membrane usher protein PapC, PapGII adhesin protein
Authors:Omattage, N.S, Deng, Z, Yuan, P, Hultgren, S.J.
Deposit date:2018-02-07
Release date:2018-10-03
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.7 Å)
Cite:Structural basis for usher activation and intramolecular subunit transfer in P pilus biogenesis in Escherichia coli.
Nat Microbiol, 3, 2018
5JQI
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BU of 5jqi by Molmil
Crystal structure of FimH A62S from E. coli UTI89 bound to FimG N-terminal extension
Descriptor: FimG N-terminal extension, GLYCEROL, Type 1 fimbiral adhesin FimH
Authors:Kalas, V, Hultgren, S.J.
Deposit date:2016-05-05
Release date:2017-02-22
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.962 Å)
Cite:Evolutionary fine-tuning of conformational ensembles in FimH during host-pathogen interactions.
Sci Adv, 3, 2017
1TR7
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BU of 1tr7 by Molmil
FimH adhesin receptor binding domain from uropathogenic E. coli
Descriptor: (4S)-2-METHYL-2,4-PENTANEDIOL, CACODYLATE ION, FimH protein, ...
Authors:Bouckaert, J, Berglund, J, Schembri, M, De Genst, E, Cools, L, Wuhrer, M, Hung, C.S, Pinkner, J, Slattegard, R, Zavialov, A, Choudhury, D, Langermann, S, Hultgren, S.J, Wyns, L, Klemm, P, Oscarson, S, Knight, S.D, De Greve, H.
Deposit date:2004-06-21
Release date:2005-05-03
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Receptor binding studies disclose a novel class of high-affinity inhibitors of the Escherichia coli FimH adhesin
Mol.Microbiol., 55, 2005
5LNG
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BU of 5lng by Molmil
Lectin domain of E. coli F9 pilus adhesin FmlH
Descriptor: Putative Fml fimbrial adhesin FmlD, SULFATE ION
Authors:Ruer, S, Conover, M.S, Kalas, V, Taganna, J, De Greve, H, Pinkner, J.S, Dodson, K.W, Hultgren, S.J, Remaut, H.
Deposit date:2016-08-04
Release date:2016-10-05
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Inflammation-Induced Adhesin-Receptor Interaction Provides a Fitness Advantage to Uropathogenic E. coli during Chronic Infection.
Cell Host Microbe, 20, 2016
5LNE
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BU of 5lne by Molmil
E. coli F9 pilus adhesin FmlH bound to the Thomsen-Friedenreich (TF) antigen
Descriptor: NICKEL (II) ION, Putative Fml fimbrial adhesin FmlD, beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-alpha-D-galactopyranose
Authors:Ruer, S, Conover, M.S, Kalas, V, Taganna, J, De Greve, H, Pinkner, J.S, Dodson, K.W, Hultgren, S.J, Remaut, H.
Deposit date:2016-08-04
Release date:2016-10-05
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Inflammation-Induced Adhesin-Receptor Interaction Provides a Fitness Advantage to Uropathogenic E. coli during Chronic Infection.
Cell Host Microbe, 20, 2016
6MAP
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BU of 6map by Molmil
F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside 5-nitro-2'-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-carboxylic acid
Descriptor: 2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid, Fimbrial adhesin FmlD, GLYCEROL, ...
Authors:Klein, R.D, Hultgren, S.J.
Deposit date:2018-08-28
Release date:2019-09-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design.
J.Med.Chem., 62, 2019
6MAQ
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BU of 6maq by Molmil
F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside 2'-{[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-nitro-[1,1'-biphenyl]-3-carboxylic acid
Descriptor: 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid, Fimbrial adhesin FmlD, GLYCEROL
Authors:Klein, R.D, Hultgren, S.J.
Deposit date:2018-08-28
Release date:2019-09-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (1.31 Å)
Cite:Biphenyl Gal and GalNAc FmlH Lectin Antagonists of Uropathogenic E. coli (UPEC): Optimization through Iterative Rational Drug Design.
J.Med.Chem., 62, 2019
2J7L
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BU of 2j7l by Molmil
E. coli P Pilus chaperone PapD in complex with a pilus biogenesis inhibitor, pilicide 2c
Descriptor: (3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID, CHAPERONE PROTEIN PAPD
Authors:Remaut, H, Pinkner, J.S, Hultgren, S.J, Almqvist, F, Waksman, G.
Deposit date:2006-10-12
Release date:2006-11-01
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Rationally Designed Small Compounds Inhibit Pilus Biogenesis in Uropathogenic Bacteria.
Proc.Natl.Acad.Sci.USA, 103, 2006
5F2F
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BU of 5f2f by Molmil
Crystal structure of para-biphenyl-2-methyl-3', 5' di-methyl amide mannoside bound to FimH lectin domain
Descriptor: 5-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}1,~{N}3-dimethyl-benzene-1,3-dicarboxamide, GLYCEROL, Protein FimH
Authors:Kalas, V, Hultgren, S.J.
Deposit date:2015-12-01
Release date:2016-05-04
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.665 Å)
Cite:Antivirulence Isoquinolone Mannosides: Optimization of the Biaryl Aglycone for FimH Lectin Binding Affinity and Efficacy in the Treatment of Chronic UTI.
Chemmedchem, 11, 2016
5F3F
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BU of 5f3f by Molmil
Crystal structure of para-biphenyl-2-methyl-3'-methyl amide mannoside bound to FimH lectin domain
Descriptor: 3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide, Protein FimH
Authors:Klein, R.D, Hultgren, S.J.
Deposit date:2015-12-02
Release date:2016-12-07
Last modified:2024-01-03
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Antivirulence C-Mannosides as Antibiotic-Sparing, Oral Therapeutics for Urinary Tract Infections.
J.Med.Chem., 59, 2016
5FLU
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BU of 5flu by Molmil
Structure of a Chaperone-Usher pilus reveals the molecular basis of rod uncoilin
Descriptor: PAP FIMBRIAL MAJOR PILIN PROTEIN
Authors:Hospenthal, M.K, Redzej, A, Dodson, K, Ukleja, M, Frenz, B, Hultgren, S.J, DiMaio, F, Egelman, E.H, Waksman, G.
Deposit date:2015-10-28
Release date:2016-01-13
Last modified:2019-10-23
Method:ELECTRON MICROSCOPY (3.8 Å)
Cite:Structure of a Chaperone-Usher Pilus Reveals the Molecular Basis of Rod Uncoiling.
Cell(Cambridge,Mass.), 164, 2016
2WMP
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BU of 2wmp by Molmil
Structure of the E. coli chaperone PapD in complex with the pilin domain of the PapGII adhesin
Descriptor: CHAPERONE PROTEIN PAPD, PAPG PROTEIN
Authors:Ford, B.A, Verger, D, Elam, J.S, Dodson, K.W, Pinkner, J.S, Hultgren, S.J.
Deposit date:2009-07-02
Release date:2010-08-25
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure of the Papd-Papgii Pilin Complex Reveals an Open and Flexible P5 Pocket.
J.Bacteriol., 194, 2012
3MCY
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BU of 3mcy by Molmil
Crystal structure of FimH lectin domain bound to biphenyl mannoside meta-methyl ester.
Descriptor: CALCIUM ION, CHLORIDE ION, FimH, ...
Authors:Ford, B.A, Hultgren, S.J.
Deposit date:2010-03-29
Release date:2010-06-16
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structure-based drug design and optimization of mannoside bacterial FimH antagonists.
J.Med.Chem., 53, 2010
3ME0
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BU of 3me0 by Molmil
Structure of the E. coli chaperone PAPD in complex with the pilin domain of the PapGII adhesin
Descriptor: Chaperone protein papD, PapG protein
Authors:Ford, B.A, Elam, J.S, Dodson, K.W, Pinkner, J.S, Hultgren, S.J.
Deposit date:2010-03-31
Release date:2011-04-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.03 Å)
Cite:Structure of the E. Coli Chaperone PapD in Complex with the Pilin Domain of the PapGII Adhesin
To be Published
3PNT
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BU of 3pnt by Molmil
Crystal Structure of the Streptococcus pyogenes NAD+ glycohydrolase SPN in complex with IFS, the Immunity Factor for SPN
Descriptor: Immunity factor for SPN, NAD+-glycohydrolase
Authors:Smith, C.L, Stine Elam, J, Ellenberger, T, Ghosh, J, Pinkner, J.S, Hultgren, S.J, Caparon, M.G.
Deposit date:2010-11-19
Release date:2011-03-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Structural Basis of Streptococcus pyogenes Immunity to Its NAD(+) Glycohydrolase Toxin.
Structure, 19, 2011
6AOW
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BU of 6aow by Molmil
Crystal structure of lectin domain of F9 pilus adhesin FmlH from E. coli UTI89
Descriptor: F9 pilus adhesin FmlH, SULFATE ION
Authors:Kalas, V, Hultgren, S.J.
Deposit date:2017-08-16
Release date:2018-02-28
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Structure-based discovery of glycomimetic FmlH ligands as inhibitors of bacterial adhesion during urinary tract infection.
Proc.Natl.Acad.Sci.USA, 115, 2018

 

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