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5FWQ
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BU of 5fwq by Molmil
Apo structure of human Leukotriene A4 hydrolase
Descriptor: ACETATE ION, HUMAN LEUKOTRIENE A4 HYDROLASE, IMIDAZOLE, ...
Authors:Wittmann, S.K, Kalinowsky, L, Kramer, J, Bloecher, R, Steinhilber, D, Pogoryelov, D, Proschak, E, Heering, J.
Deposit date:2016-02-19
Release date:2016-10-05
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.047 Å)
Cite:Thermodynamic properties of leukotriene A4hydrolase inhibitors.
Bioorg.Med.Chem., 24, 2016
2MW4
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BU of 2mw4 by Molmil
Tetramerization domain of the Ciona intestinalis p53/p73-b transcription factor protein
Descriptor: Transcription factor protein
Authors:Heering, J.P, Jonker, H.R.A, Loehr, F, Schwalbe, H, Doetsch, V.
Deposit date:2014-10-27
Release date:2015-10-28
Last modified:2024-05-15
Method:SOLUTION NMR
Cite:Structural investigations of the p53/p73 homologs from the tunicate species Ciona intestinalis reveal the sequence requirements for the formation of a tetramerization domain.
Protein Sci., 25, 2016
5MWA
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BU of 5mwa by Molmil
human sEH Phosphatase in complex with 3-4-3,4-dichlorophenyl-5-phenyl-1,3-oxazol-2-yl-benzoic-acid
Descriptor: 3-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]benzoic acid, Bifunctional epoxide hydrolase 2, MAGNESIUM ION
Authors:Kramer, J.S, Pogoryelov, D, Sorrell, F.J, Fox, N, Chaikuad, A, Knapp, S, Proschak, E.
Deposit date:2017-01-18
Release date:2018-02-28
Last modified:2024-01-17
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Discovery of first in vivo active inhibitors of soluble epoxide hydrolase (sEH) phosphatase domain.
J.Med.Chem., 2019
7AWC
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BU of 7awc by Molmil
Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with rosiglitazone
Descriptor: 2,4-THIAZOLIDIINEDIONE, 5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ETHOXY]PHENYL]METHYL]-(9CL), GLYCEROL, ...
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-11-06
Release date:2020-11-25
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions.
Cell Chem Biol, 28, 2021
7AWD
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BU of 7awd by Molmil
Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG)in complex with garcinoic acid
Descriptor: (2Z,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid, CITRIC ACID, GLYCEROL, ...
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-11-06
Release date:2020-11-25
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Endogenous vitamin E metabolites mediate allosteric PPAR gamma activation with unprecedented co-regulatory interactions.
Cell Chem Biol, 28, 2021
8CPH
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BU of 8cph by Molmil
Crystal structure of PPAR gamma (PPARG) in complex with WY-14643 (inactive form)
Descriptor: 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-03-02
Release date:2023-07-12
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
8CPI
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BU of 8cpi by Molmil
Crystal structure of PPAR gamma (PPARG) in complex with WY-14643
Descriptor: 2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-03-02
Release date:2023-07-12
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
8CPJ
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BU of 8cpj by Molmil
Crystal structure of PPAR gamma (PPARG) in an inactive form
Descriptor: 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2023-03-02
Release date:2023-07-12
Last modified:2024-06-19
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
8ATY
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BU of 8aty by Molmil
Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1).
Descriptor: 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2022-08-24
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
7P4E
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BU of 7p4e by Molmil
Crystal structure of PPARgamma in complex with compound FL217
Descriptor: 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma, SULFATE ION, ...
Authors:Ni, X, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-07-11
Release date:2022-07-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors.
J.Med.Chem., 64, 2021
7P4K
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BU of 7p4k by Molmil
Soluble epoxide hydrolase in complex with FL217
Descriptor: Bifunctional epoxide hydrolase 2, ~{N}-[[4-(cyclopropylsulfonylamino)-2-(trifluoromethyl)phenyl]methyl]-1-[(3-fluorophenyl)methyl]indole-5-carboxamide
Authors:Ni, X, Kramer, J.S, Lillich, F, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2021-07-11
Release date:2022-07-06
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-Based Design of Dual Partial Peroxisome Proliferator-Activated Receptor gamma Agonists/Soluble Epoxide Hydrolase Inhibitors.
J.Med.Chem., 64, 2021
8ATZ
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BU of 8atz by Molmil
Crystal structure of PPAR gamma (PPARG) in complex with SA112 (compound 2).
Descriptor: 2-[4-chloranyl-6-[[3-(2-phenylethoxy)phenyl]amino]pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Arifi, S, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2022-08-24
Release date:2023-07-12
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation.
J.Am.Chem.Soc., 145, 2023
6TBE
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BU of 6tbe by Molmil
LC3A in complex with (3R,4S,5R,6R)-5-hydroxy-6-((4-hydroxy-3-(4-hydroxy-3-isopentylbenzamido)-8-methyl-2-oxo-2H-chromen-7-yl)oxy)-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl carbamate
Descriptor: 1,2-ETHANEDIOL, Microtubule-associated proteins 1A/1B light chain 3A, NOVOBIOCIN
Authors:Kramer, J.S, Pogoryelov, D, Hartmann, M, Chaikuad, A, Proschak, E.
Deposit date:2019-11-01
Release date:2020-11-18
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.67008042 Å)
Cite:Demonstrating Ligandability of the LC3A and LC3B Adapter Interface.
J.Med.Chem., 64, 2021
6TSG
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BU of 6tsg by Molmil
Crystal structure of Peroxisome proliferator-activated receptor gamma (PPARG) in complex with TETRAC
Descriptor: 3,3',5,5'-TETRAIODOTHYROACETIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Gellrich, L, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-12-20
Release date:2020-07-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:l-Thyroxin and the Nonclassical Thyroid Hormone TETRAC Are Potent Activators of PPAR gamma.
J.Med.Chem., 63, 2020
6YL4
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BU of 6yl4 by Molmil
Soluble epoxide hydrolase in complex with 3-((R)-3-(1-hydroxyureido)but-1-yn-1-yl)-N-((S)-3-phenyl-3-(4-trifluoromethoxy)phenyl)propyl)benzamide
Descriptor: 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide, Bifunctional epoxide hydrolase 2
Authors:Kramer, J.S, Pogoryelov, D, Hiesinger, K, Proschak, E.
Deposit date:2020-04-06
Release date:2020-10-21
Last modified:2024-05-15
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Design, Synthesis, and Structure-Activity Relationship Studies of Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase.
J.Med.Chem., 63, 2020
7A77
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BU of 7a77 by Molmil
Crystal structure of RXR alpha LBD in complexes with palmitic acid and GRIP-1 peptide
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ...
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-27
Release date:2020-10-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.
Int J Mol Sci, 21, 2020
7A79
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BU of 7a79 by Molmil
Crystal structure of RXR gamma LBD in complexes with palmitic acid and GRIP-1 peptide
Descriptor: Nuclear receptor coactivator 2, PALMITIC ACID, Retinoic acid receptor RXR-gamma
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-27
Release date:2020-10-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.
Int J Mol Sci, 21, 2020
7A78
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BU of 7a78 by Molmil
Crystal structure of RXR beta LBD in complexes with palmitic acid and GRIP-1 peptide
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Nuclear receptor coactivator 2, ...
Authors:Chaikuad, A, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-27
Release date:2020-10-21
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Comprehensive Set of Tertiary Complex Structures and Palmitic Acid Binding Provide Molecular Insights into Ligand Design for RXR Isoforms.
Int J Mol Sci, 21, 2020
6T6B
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BU of 6t6b by Molmil
Crystal structure of PPARgamma in complex with compound 16 (MF27)
Descriptor: (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Ni, X, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2019-10-18
Release date:2019-12-11
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
6Y3U
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BU of 6y3u by Molmil
Crystal structure of PPARgamma in complex with compound (R)-16
Descriptor: (2~{R})-2-[[6-[(2,4-dichlorophenyl)sulfonylamino]-1,3-benzothiazol-2-yl]sulfanyl]octanoic acid, Peroxisome proliferator-activated receptor gamma
Authors:Chaikuad, A, Hanke, T, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-02-18
Release date:2020-04-22
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:A Selective Modulator of Peroxisome Proliferator-Activated Receptor gamma with an Unprecedented Binding Mode.
J.Med.Chem., 63, 2020
7A7G
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BU of 7a7g by Molmil
Soluble epoxide hydrolase in complex with TK90
Descriptor: (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, Bifunctional epoxide hydrolase 2
Authors:Ni, X, Kramer, J.S, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-28
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator.
J.Med.Chem., 64, 2021
7A7H
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BU of 7a7h by Molmil
Crystal structure of PPARgamma in complex with compound TK90
Descriptor: (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid, 1,2-ETHANEDIOL, Peroxisome proliferator-activated receptor gamma
Authors:Ni, X, Kirchner, T, Proschak, E, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2020-08-28
Release date:2021-08-04
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Combined Cardioprotective and Adipocyte Browning Effects Promoted by the Eutomer of Dual sEH/PPAR gamma Modulator.
J.Med.Chem., 64, 2021
6HT1
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BU of 6ht1 by Molmil
Crystal structure of MLLT1 (ENL) YEATS domain in complexed with SGC-iMLLT (compound 92)
Descriptor: 1,2-ETHANEDIOL, 1-methyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ...
Authors:Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2018-10-02
Release date:2018-10-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
6HT0
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BU of 6ht0 by Molmil
Crystal structure of MLLT1 (ENL) YEATS domain in complexed with compound 94
Descriptor: 1,2-ETHANEDIOL, 1-cyclopropyl-~{N}-[2-[[(2~{S})-2-methylpyrrolidin-1-yl]methyl]-3~{H}-benzimidazol-5-yl]indazole-5-carboxamide, Protein ENL, ...
Authors:Heidenreich, D, Chaikuad, A, Moustakim, M, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fedorov, O, Brennan, P.E, Knapp, S, Structural Genomics Consortium (SGC)
Deposit date:2018-10-02
Release date:2018-10-17
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of an MLLT1/3 YEATS Domain Chemical Probe.
Angew. Chem. Int. Ed. Engl., 57, 2018
1SV5
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BU of 1sv5 by Molmil
CRYSTAL STRUCTURE OF K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE (RT) IN COMPLEX WITH JANSSEN-R165335
Descriptor: 4-({6-AMINO-5-BROMO-2-[(4-CYANOPHENYL)AMINO]PYRIMIDIN-4-YL}OXY)-3,5-DIMETHYLBENZONITRILE, Reverse Transcriptase
Authors:Das, K, Arnold, E.
Deposit date:2004-03-27
Release date:2004-05-11
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Roles of Conformational and Positional Adaptability in Structure-Based Design of TMC125-R165335 (Etravirine) and Related Non-nucleoside Reverse Transcriptase Inhibitors That Are Highly Potent and Effective against Wild-Type and Drug-Resistant HIV-1 Variants
J.Med.Chem., 47, 2004

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