7MQX
 
 | | P. putida mandelate racemase forms an oxobenzoxaborole adduct with 2-formylphenylboronic acid | | Descriptor: | (3S)-2,1-benzoxaborole-1,3(3H)-diol, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | Authors: | Grandinetti, L, Bearne, S.L, St.Maurice, M. | | Deposit date: | 2021-05-06 | | Release date: | 2021-08-11 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.914 Å) | | Cite: | Slow-Onset, Potent Inhibition of Mandelate Racemase by 2-Formylphenylboronic Acid. An Unexpected Adduct Clasps the Catalytic Machinery.
Biochemistry, 2021
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6VIM
 | | P. putida mandelate racemase co-crystallized with phenylboronic acid | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Mandelate racemase, ... | | Authors: | Grandinetti, L, Sharma, A.N, Bearne, S.L, St Maurice, M. | | Deposit date: | 2020-01-13 | | Release date: | 2020-08-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent Inhibition of Mandelate Racemase by Boronic Acids: Boron as a Mimic of a Carbon Acid Center.
Biochemistry, 59, 2020
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1K48
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1JJZ
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4NGV
 | | Previously de-ionized HEW lysozyme batch crystallized in 0.5 M YbCl3 | | Descriptor: | CHLORIDE ION, Lysozyme C, YTTERBIUM (III) ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-03 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NGY
 | | Dialyzed HEW lysozyme batch crystallized in 0.75 M YbCl3 and collected at 100 K | | Descriptor: | CHLORIDE ION, Lysozyme C, YTTERBIUM (III) ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-03 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NG8
 | | Dialyzed HEW lysozyme batch crystallized in 1.9 M CsCl and collected at 100 K. | | Descriptor: | CESIUM ION, CHLORIDE ION, Lysozyme C | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-01 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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8QMO
 | | Cryo-EM structure of the benzo[a]pyrene-bound Hsp90-XAP2-AHR complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AH receptor-interacting protein, Aryl hydrocarbon receptor, ... | | Authors: | Kwong, H.S, Grandvuillemin, L, Sirounian, S, Ancelin, A, Lai-Kee-Him, J, Carivenc, C, Lancey, C, Ragan, T.J, Hesketh, E.L, Bourguet, W, Gruszczyk, J. | | Deposit date: | 2023-09-24 | | Release date: | 2024-01-10 | | Last modified: | 2024-02-28 | | Method: | ELECTRON MICROSCOPY (2.76 Å) | | Cite: | Structural Insights into the Activation of Human Aryl Hydrocarbon Receptor by the Environmental Contaminant Benzo[a]pyrene and Structurally Related Compounds.
J.Mol.Biol., 436, 2024
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5L7I
 | | 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
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5L7D
 | | 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
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4NEB
 | | Previously de-ionized HEW lysozyme batch crystallized in 0.5 M MnCl2 | | Descriptor: | CHLORIDE ION, Lysozyme C, MANGANESE (II) ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-10-29 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NGZ
 | | Previously de-ionized HEW lysozyme crystallized in 0.5 M YbCl3/30% (v/v) glycerol and collected at 125K | | Descriptor: | CHLORIDE ION, Lysozyme C, YTTERBIUM (III) ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-03 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NGO
 | | Previously de-ionized HEW lysozyme batch crystallized in 1.0 M CoCl2 | | Descriptor: | CHLORIDE ION, COBALT (II) ION, Lysozyme C | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NGW
 | | Dialyzed HEW lysozyme batch crystallized in 0.5 M YbCl3 and collected at 100 K | | Descriptor: | CHLORIDE ION, Lysozyme C, YTTERBIUM (III) ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-03 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NGK
 | | Previously de-ionized HEW lysozyme batch crystallized in 0.2 M CoCl2 | | Descriptor: | CHLORIDE ION, COBALT (II) ION, Lysozyme C | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NGJ
 | | Dialyzed HEW lysozyme batch crystallized in 1.0 M RbCl and collected at 100 K | | Descriptor: | CHLORIDE ION, Lysozyme C, RUBIDIUM ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NG1
 | | Previously de-ionized HEW lysozyme batch crystallized in 1.9 M CsCl | | Descriptor: | CESIUM ION, CHLORIDE ION, Lysozyme C | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-01 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NGI
 | | Previously de-ionized HEW lysozyme crystallized in 1.0 M RbCl and collected at 125K | | Descriptor: | CHLORIDE ION, Lysozyme C, RUBIDIUM ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NFV
 | | Previously de-ionized HEW lysozyme batch crystallized in 1.1 M MnCl2 | | Descriptor: | CHLORIDE ION, Lysozyme C, MANGANESE (II) ION | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-01 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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4NGL
 | | Previously de-ionized HEW lysozyme batch crystallized in 0.6 M CoCl2 | | Descriptor: | CHLORIDE ION, COBALT (II) ION, Lysozyme C | | Authors: | Benas, P, Legrand, L, Ries-Kautt, M. | | Deposit date: | 2013-11-02 | | Release date: | 2014-05-28 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | Weak protein-cationic co-ion interactions addressed by X-ray crystallography and mass spectrometry.
Acta Crystallogr.,Sect.D, 70, 2014
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7ZUB
 | | Cryo-EM structure of the indirubin-bound Hsp90-XAP2-AHR complex | | Descriptor: | (3~{Z})-3-(3-oxidanylidene-1~{H}-indol-2-ylidene)-1~{H}-indol-2-one, ADENOSINE-5'-DIPHOSPHATE, AH receptor-interacting protein, ... | | Authors: | Gruszczyk, J, Savva, C.G, Lai-Kee-Him, J, Bous, J, Ancelin, A, Kwong, H.S, Grandvuillemin, L, Bourguet, W. | | Deposit date: | 2022-05-12 | | Release date: | 2022-11-23 | | Last modified: | 2022-12-07 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | Cryo-EM structure of the agonist-bound Hsp90-XAP2-AHR cytosolic complex.
Nat Commun, 13, 2022
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8T60
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1KAL
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5F2F
 | | 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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5F3F
 | | 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
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