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5L7I
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BU of 5l7i by Molmil
Structure of human Smoothened in complex with Vismodegib
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-chloranyl-~{N}-(4-chloranyl-3-pyridin-2-yl-phenyl)-4-methylsulfonyl-benzamide, SODIUM ION, ...
Authors:Byrne, E.X.B, Sircar, R, Miller, P.S, Hedger, G, Luchetti, G, Nachtergaele, S, Tully, M.D, Mydock-McGrane, L, Covey, D.F, Rambo, R.F, Sansom, M.S.P, Newstead, S, Rohatgi, R, Siebold, C.
Deposit date:2016-06-03
Release date:2016-07-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structural basis of Smoothened regulation by its extracellular domains.
Nature, 535, 2016
5L7D
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BU of 5l7d by Molmil
Structure of human Smoothened in complex with cholesterol
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, SODIUM ION, ...
Authors:Byrne, E.F.X, Sircar, R, Miller, P.S, Hedger, G, Luchetti, G, Nachtergaele, S, Tully, M.D, Mydock-McGrane, L, Covey, D.F, Rambo, R.P, Sansom, M.S.P, Newstead, S, Rohatgi, R, Siebold, C.
Deposit date:2016-06-03
Release date:2016-07-20
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structural basis of Smoothened regulation by its extracellular domains.
Nature, 535, 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
7ZI0
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BU of 7zi0 by Molmil
Structure of human Smoothened in complex with cholesterol and SAG
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-chloro-N-[trans-4-(methylamino)cyclohexyl]-N-{[3-(pyridin-4-yl)phenyl]methyl}-1-benzothiophene-2-carboxamide, CHOLESTEROL, ...
Authors:Byrne, E.F.X, Woolley, R.E, Ansell, B, Sansom, M.S.P, Newstead, S, Siebold, C.
Deposit date:2022-04-07
Release date:2022-06-15
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (3 Å)
Cite:Patched 1 regulates Smoothened by controlling sterol binding to its extracellular cysteine-rich domain.
Sci Adv, 8, 2022
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

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