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2HC4
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BU of 2hc4 by Molmil
Crystal structure of the LBD of VDR of Danio rerio in complex with calcitriol
Descriptor: 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, SRC-1 from Nuclear receptor coactivator 1, Vitamin D receptor
Authors:Ciesielski, F, Rochel, N, Moras, D.
Deposit date:2006-06-15
Release date:2007-05-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Adaptability of the Vitamin D nuclear receptor to the synthetic ligand Gemini: remodelling the LBP with one side chain rotation
J.Steroid Biochem.Mol.Biol., 103, 2007
2HCD
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BU of 2hcd by Molmil
Crystal structure of the ligand binding domain of the Vitamin D nuclear receptor in complex with Gemini and a coactivator peptide
Descriptor: 21-NOR-9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,25-TRIOL, 20-(4-HYDROXY-4-METHYLPENTYL)-, (1A,3B,5Z,7E), ...
Authors:Ciesielski, F, Rochel, N, Moras, D.
Deposit date:2006-06-16
Release date:2007-05-01
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Adaptability of the Vitamin D nuclear receptor to the synthetic ligand Gemini: remodelling the LBP with one side chain rotation
J.Steroid Biochem.Mol.Biol., 103, 2007
4G1D
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BU of 4g1d by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-10
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
4G20
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BU of 4g20 by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: 3-(5'-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}-2'-methyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-11
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
4G21
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BU of 4g21 by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-11
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
4G2I
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BU of 4g2i by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol, Vitamin D3 receptor
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-12
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
4G1Y
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BU of 4g1y by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: (4E,6Z)-7-(3-{[3,4-bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethylnona-4,6-dien-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-11
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
4G1Z
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BU of 4g1z by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: 3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-11
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
4G2H
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BU of 4g2h by Molmil
Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor
Descriptor: (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol, Nuclear receptor coactivator 1, Vitamin D3 receptor A
Authors:Ciesielski, F, Sato, Y, Moras, D, Rochel, N.
Deposit date:2012-07-12
Release date:2012-09-26
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
8Q68
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BU of 8q68 by Molmil
Crystal structure of TEAD1-YBD in complex with irreversible compound SWTX-143
Descriptor: Transcriptional enhancer factor TEF-1, ~{N}-[(3~{S})-5-azanyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2~{H}-quinolin-3-yl]propanamide
Authors:Ciesielski, F, Spieser, S.A.H, Marchand, A, Gwaltney, S.L.
Deposit date:2023-08-11
Release date:2023-10-04
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:A Novel Irreversible TEAD Inhibitor, SWTX-143, Blocks Hippo Pathway Transcriptional Output and Causes Tumor Regression in Preclinical Mesothelioma Models.
Mol.Cancer Ther., 23, 2024
8E1A
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BU of 8e1a by Molmil
Structure-based study to overcome cross-reactivity of novel androgen receptor inhibitors
Descriptor: 1,2-ETHANEDIOL, 4-[4-(3-fluoro-2-methoxyphenyl)-1,3-thiazol-2-yl]morpholine, Androgen receptor
Authors:Lallous, N, Li, H, Radaeva, M, Dalal, K, Leblanc, E, Ban, F, Ciesielski, F, Chow, B, Morin, M, Singh, K, Rennie, P.S, Cherkasov, A.
Deposit date:2022-08-10
Release date:2022-09-14
Last modified:2022-11-30
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:Structure-Based Study to Overcome Cross-Reactivity of Novel Androgen Receptor Inhibitors.
Cells, 11, 2022
8D8I
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BU of 8d8i by Molmil
Crystal structure of Reverb alpha in complex with synthetic agonist
Descriptor: (4S)-6-[([1,1'-biphenyl]-2-yl)oxy]-3-chloro[1,2,4]triazolo[4,3-b]pyridazine, Nuclear receptor corepressor 1, Nuclear receptor subfamily 1 group D member 1
Authors:Ronin, C, Ciesielski, F, Hegazy, L, Burris, P.T.
Deposit date:2022-06-08
Release date:2022-12-14
Method:X-RAY DIFFRACTION (2.504 Å)
Cite:Structural basis of synthetic agonist activation of the nuclear receptor REV-ERB.
Nat Commun, 13, 2022
4P7E
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BU of 4p7e by Molmil
Triazolopyridine compounds as selective JAK1 inhibitors: from hit identification to GLPG0634
Descriptor: N-(5-{4-[(1,1-dioxidothiomorpholin-4-yl)methyl]phenyl}[1,2,4]triazolo[1,5-a]pyridin-2-yl)cyclopropanecarboxamide, Tyrosine-protein kinase JAK2
Authors:Menet, C.C.J, Fletcher, S, Van Lommen, G, Geney, R, Blanc, J, Smits, K, Jouannigot, N, van der Aar, E.M, Clement-Lacroix, P, Lepescheux, L, Galien, R, Vayssiere, B, Nelles, L, Christophe, T, Brys, R, Uhring, M, Ciesielski, F, Van Rompaey, L.
Deposit date:2014-03-27
Release date:2014-11-19
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Triazolopyridines as Selective JAK1 Inhibitors: From Hit Identification to GLPG0634.
J.Med.Chem., 57, 2014
3CS4
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BU of 3cs4 by Molmil
Structure-based design of a superagonist ligand for the vitamin D nuclear receptor
Descriptor: (1S,3R,5Z,7E,14beta,17alpha)-17-[(2S,4S)-4-(2-hydroxy-2-methylpropyl)-2-methyltetrahydrofuran-2-yl]-9,10-secoandrosta-5,7,10-triene-1,3-diol, Vitamin D3 receptor
Authors:Hourai, S, Rodriguez, L.C, Antony, P, Reina-San-Martin, B, Ciesielski, F, Magnier, B.C, Schoonjans, K, Mourino, A, Rochel, N, Moras, D.
Deposit date:2008-04-09
Release date:2008-05-27
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-based design of a superagonist ligand for the vitamin d nuclear receptor.
Chem.Biol., 15, 2008
6FXL
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BU of 6fxl by Molmil
Structure of Trypanosoma cruzi type B ribose 5-phosphate isomerase (TcRpiB)
Descriptor: PHOSPHATE ION, Ribose 5-phosphate isomerase, putative
Authors:Ronin, C, Ciesielski, F, Ciapetti, P.
Deposit date:2018-03-09
Release date:2019-05-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure of Trypanosoma cruzi type B ribose 5-phosphate isomerase (TcRpiB)
To Be Published
6FXS
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BU of 6fxs by Molmil
Structure of Trypanosoma brucei type B ribose 5-phosphate isomerase
Descriptor: Ribose 5-phosphate isomerase, putative, SULFATE ION
Authors:Ronin, C, Ciesielski, F, Ciapetti, P.
Deposit date:2018-03-09
Release date:2019-05-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structure of Trypanosoma brucei type B ribose 5-phosphate isomerase (TbRpiB)
To Be Published
6FXW
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BU of 6fxw by Molmil
Structure of Leishmania infantum type B ribose 5-phosphate isomerase
Descriptor: Putative ribose 5-phosphate isomerase, SULFATE ION
Authors:Ronin, C, Ciesielski, F, Ciapetti, P.
Deposit date:2018-03-09
Release date:2019-05-22
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Structure of Leishmania infantum type B ribose 5-phosphate isomerase (TcRpiB)
To Be Published
5NFC
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BU of 5nfc by Molmil
Structure of Galectin-3 CRD in complex with glycerol
Descriptor: GLYCEROL, Galectin-3
Authors:Ronin, C, Atmanene, C, Gautier, F.M, Djedaini Pilard, F, Teletchea, S, Ciesielski, F, Vivat Hannah, V, Grandjean, C.
Deposit date:2017-03-13
Release date:2017-06-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
5NFA
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BU of 5nfa by Molmil
Structure of Galectin-3 CRD in complex with compound 3
Descriptor: 3-O-[(3-methoxyphenyl)methyl]-beta-D-galactopyranose-(1-4)-N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine, Galectin-3
Authors:Ronin, C, Atmanene, C, Gautier, F.M, Djedaini Pilard, F, Teletchea, S, Ciesielski, F, Vivat Hannah, V, Grandjean, C.
Deposit date:2017-03-13
Release date:2017-06-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
5NF9
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BU of 5nf9 by Molmil
Structure of Galectin-3 CRD in complex with compound 2
Descriptor: Galectin-3, ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide
Authors:Ronin, C, Atmanene, C, Gautier, F.M, Djedaini Pilard, F, Teletchea, S, Ciesielski, F, Vivat Hannah, V, Grandjean, C.
Deposit date:2017-03-13
Release date:2017-06-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
5NFB
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BU of 5nfb by Molmil
Structure of Galectin-3 CRD in complex with compound 4
Descriptor: Galectin-3, ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-2-acetamido-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-4-[(3-methoxyphenyl)methoxy]-3,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-3-yl]-3-methoxy-benzamide
Authors:Ronin, C, Atmanene, C, Gautier, F.M, Djedaini Pilard, F, Teletchea, S, Ciesielski, F, Vivat Hannah, V, Grandjean, C.
Deposit date:2017-03-13
Release date:2017-06-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
5NF7
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BU of 5nf7 by Molmil
Structure of Galectin-3 CRD in complex with compound 1
Descriptor: Galectin-3, beta-D-galactopyranose-(1-4)-N-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosylamine
Authors:Ronin, C, Atmanene, C, Gautier, F.M, Pilard, F.D, Teletchea, S, Ciesielski, F, Hannah, V.V, Grandjean, C.
Deposit date:2017-03-13
Release date:2017-06-21
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Biophysical and structural characterization of mono/di-arylated lactosamine derivatives interaction with human galectin-3.
Biochem. Biophys. Res. Commun., 489, 2017
5OL0
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BU of 5ol0 by Molmil
Structure of Leishmania infantum Silent Information Regulator 2 related protein 1 (LiSIR2rp1) in complex with acetylated p53 peptide
Descriptor: Cellular tumor antigen p53, Putative silent information regulator 2,Putative silent information regulator 2, ZINC ION
Authors:Ronin, C, Ciesielski, F, Ciapetti, P.
Deposit date:2017-07-26
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:The crystal structure of the Leishmania infantum Silent Information Regulator 2 related protein 1: Implications to protein function and drug design.
PLoS ONE, 13, 2018
5LWP
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BU of 5lwp by Molmil
Discovery of phenoxyindazoles and phenylthioindazoles as RORg inverse agonists
Descriptor: 4-[3-[2-chloranyl-6-(trifluoromethyl)phenoxy]-5-(dimethylcarbamoyl)indazol-1-yl]benzoic acid, Nuclear receptor ROR-gamma
Authors:Ouvry, G, Bouix-Peter, C, Ciesielski, F, Chantalat, L, Christin, O, Comino, C, Duvert, D, Feret, C, Harris, C.S, Luzy, A.-P, Musicki, B, Orfila, D, Pascau, J, Parnet, V, Perrin, A, Pierre, R, Raffin, C, Rival, Y, Taquet, N, Thoreau, E, Hennequin, L.F.
Deposit date:2016-09-19
Release date:2016-11-16
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of phenoxyindazoles and phenylthioindazoles as ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 26, 2016
6Q2W
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BU of 6q2w by Molmil
Crystal structure of human ROR gamma LBD in complex with a quinoline sulfonamide inverse agonist
Descriptor: (2~{S})-1-[2,4-bis(chloranyl)-3-[[4-imidazol-1-yl-2-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]sulfonyl-~{N}-methyl-pyrrolidine-2-carboxamide, Nuclear receptor ROR-gamma
Authors:Ciesielski, F, Amaudrut, J, Argiriadi, M.A, Barth, M, Breinlinger, E.C, Calderwood, D.J, Cusack, K.P, Kort, M.E, Montalbetti, C, Potin, D, Poupardin, O, Spitzer, L.
Deposit date:2018-12-03
Release date:2019-05-29
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Discovery of novel quinoline sulphonamide derivatives as potent, selective and orally active ROR gamma inverse agonists.
Bioorg.Med.Chem.Lett., 29, 2019

 

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