2REW
 
 | | Crystal Structure of PPARalpha ligand binding domain with BMS-631707 | | Descriptor: | (2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2-(5-METHYL-2-PHENYLOXAZOL-4-YL)ETHOXY)BENZYL)-4-OXOAZETIDINE-2-CARBOXYLIC ACID, N,N-BIS(3-D-GLUCONAMIDOPROPYL)DEOXYCHOLAMIDE, Peroxisome proliferator-activated receptor alpha | | Authors: | Muckelbauer, J. | | Deposit date: | 2007-09-27 | | Release date: | 2007-11-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Discovery of Azetidinone Acids as Conformationally-Constrained Dual (alpha/gamma) PPAR Activators
To be Published
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7AXB
 | | Crystal structure of the hPXR-LBD in complex with endosulfan | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, GLYCEROL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Huet, T, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AX9
 | | Crystal structure of the hPXR-LBD in complex with cis-chlordane | | Descriptor: | (+)cis-chlordane, GLYCEROL, ISOPROPYL ALCOHOL, ... | | Authors: | Granell, M, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AXH
 | | Crystal structure of the hPXR-LBD in complex with alpha-zearalanol | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Huet, T, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5Q0E
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(4S,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,5,6,7,8,10-octahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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7AX8
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7AXE
 | | Crystal structure of the hPXR-LBD in complex with oxadiazon | | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ... | | Authors: | Harrus, D, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7AXD
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7AXK
 | | Crystal structure of the hPXR-LBD in complex with estradiol and endosulfan | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ESTRADIOL, GLYCEROL, ... | | Authors: | Huet, T, Delfosse, V, Bourguet, W. | | Deposit date: | 2020-11-09 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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5Q0G
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR methyl [(3R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-3-ethyl-2-oxo-1,2,3,4,5,6,7,9-octahydro-11,8-(azeno)-1,9-benzodiazacyclotridecin-14-yl]carbamate | | Descriptor: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2017-05-01 | | Release date: | 2017-07-12 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Macrocyclic inhibitors of Factor XIa: Discovery of alkyl-substituted macrocyclic amide linkers with improved potency.
Bioorg. Med. Chem. Lett., 27, 2017
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6C0S
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6I62
 | | Crystal structure of human ERRg LBD in complex with HPTE | | Descriptor: | 4,4'-(2,2,2-trichloroethane-1,1-diyl)diphenol, Estrogen-related receptor gamma | | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | | Deposit date: | 2018-11-15 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Cell.Mol.Life Sci., 76, 2019
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7JGX
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7JHF
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7JGY
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6I67
 | | Crystal structure of human ERRg LBD in complex with tetrahydro-2-naphtol | | Descriptor: | 5,6,7,8-tetrahydronaphthalen-2-ol, Estrogen-related receptor gamma, GLYCEROL | | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | | Deposit date: | 2018-11-15 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Cell.Mol.Life Sci., 76, 2019
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6I61
 | | Crystal structure of human ERRg LBD in complex with bisphenol-B | | Descriptor: | 1,2-ETHANEDIOL, Estrogen-related receptor gamma, GLYCEROL, ... | | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | | Deposit date: | 2018-11-15 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Cell.Mol.Life Sci., 76, 2019
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5DNI
 | | Crystal structure of Methanocaldococcus jannaschii Fumarate hydratase beta subunit | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Jayaraman, V, Kunala, J, Balaram, H. | | Deposit date: | 2015-09-10 | | Release date: | 2016-09-14 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Revisiting the Burden Borne by Fumarase: Enzymatic Hydration of an Olefin.
Biochemistry, 62, 2023
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7MBO
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | Authors: | Sheriff, S. | | Deposit date: | 2021-04-01 | | Release date: | 2021-09-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (0.924 Å) | | Cite: | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
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6I65
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6I63
 | | Crystal structure of human ERRg LBD in complex with bisphenol-A | | Descriptor: | 4,4'-PROPANE-2,2-DIYLDIPHENOL, Estrogen-related receptor gamma | | Authors: | Delfosse, V, Blanc, P, Bourguet, W. | | Deposit date: | 2018-11-15 | | Release date: | 2019-07-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.229 Å) | | Cite: | Insights into the activation mechanism of human estrogen-related receptor gamma by environmental endocrine disruptors.
Cell.Mol.Life Sci., 76, 2019
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1P7O
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6I64
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6I66
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1OZY
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