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7RNM
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BU of 7rnm by Molmil
Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with 2-(2-Chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)isoindolin-5-ol and GRIP Peptide
Descriptor: 2-(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-isoindol-5-ol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W.
Deposit date:2021-07-29
Release date:2022-08-03
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Determinants of the Binding and Activation of Estrogen Receptor alpha by Phenolic Thieno[2,3-d]pyrimidines
Helv.Chim.Acta, 106, 2023
7RLE
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BU of 7rle by Molmil
Crystal structure of PPAR gamma in complex with CREB-binding protein and agonist GW1929
Descriptor: (2~{S})-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid, CREB-binding protein, Peroxisome proliferator-activated receptor gamma
Authors:Nemetchek, M.D, Sprang, S.R, Hughes, T.S.
Deposit date:2021-07-23
Release date:2022-08-03
Last modified:2023-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A structural mechanism of nuclear receptor biased agonism.
Proc.Natl.Acad.Sci.USA, 119, 2022
7RKE
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BU of 7rke by Molmil
Estrogen Receptor Alpha Ligand Binding Domain Y537S in Complex with 4-(((2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino)methyl)phenol and GRIP Peptide
Descriptor: 4-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol, Estrogen receptor, Nuclear receptor coactivator 2
Authors:Joiner, C, Sammeta, V.K.R, Norris, J.D, McDonnell, D.P, Willson, T.M, Fanning, S.W.
Deposit date:2021-07-22
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:A New Chemotype of Chemically Tractable Nonsteroidal Estrogens Based on a Thieno[2,3- d ]pyrimidine Core.
Acs Med.Chem.Lett., 13, 2022
7R62
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Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative
Descriptor: 11-[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]-N-methyl-N-propylundecanamide, Estrogen receptor
Authors:Diennet, M, El Ezzy, M, Thiombane, K, Cotnoir-White, D, Poupart, J, Gao, Z, Mendoza Sanchez, R, Marinier, A, Gleason, J, Greene, G.L, Mader, S.C, Fanning, S.W.
Deposit date:2021-06-22
Release date:2022-07-06
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Estrogen Receptor Alpha Ligand Binding Domain in Complex with a Desmethyl ICI164,384 Derivative
To Be Published
8HUK
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BU of 8huk by Molmil
X-ray structure of human PPAR alpha ligand binding domain-lanifibranor-SRC1 coactivator peptide co-crystals obtained by soaking
Descriptor: 15-meric peptide from Nuclear receptor coactivator 1, 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid, Peroxisome proliferator-activated receptor alpha
Authors:Kamata, S, Ishikawa, R, Akahane, M, Honda, A, Oyama, T, Ishii, I.
Deposit date:2022-12-24
Release date:2023-08-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.981 Å)
Cite:Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
8HUO
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BU of 8huo by Molmil
X-ray structure of human PPAR delta ligand binding domain-seladelpar co-crystals obtained by co-crystallization
Descriptor: Peroxisome proliferator-activated receptor delta, Seladelpar
Authors:Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
Deposit date:2022-12-24
Release date:2023-08-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.671 Å)
Cite:Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
8HUM
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BU of 8hum by Molmil
X-ray structure of human PPAR gamma ligand binding domain-lanifibranor-SRC1 coactivator peptide co-crystals obtained by co-crystallization
Descriptor: 15-meric peptide from Nuclear receptor coactivator 1, 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid, Isoform 1 of Peroxisome proliferator-activated receptor gamma
Authors:Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
Deposit date:2022-12-24
Release date:2023-08-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
8HUN
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BU of 8hun by Molmil
X-ray structure of human PPAR alpha ligand binding domain-seladelpar co-crystals obtained by cross-seeding
Descriptor: GLYCEROL, Peroxisome proliferator-activated receptor alpha, Seladelpar
Authors:Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Iino, S, Oyama, T, Ishii, I.
Deposit date:2022-12-24
Release date:2023-08-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
8HUL
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BU of 8hul by Molmil
X-ray structure of human PPAR delta ligand binding domain-lanifibranor co-crystals obtained by co-crystallization
Descriptor: 4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid, Peroxisome proliferator-activated receptor delta
Authors:Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
Deposit date:2022-12-24
Release date:2023-08-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.461 Å)
Cite:Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
8HUP
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BU of 8hup by Molmil
X-ray structure of human PPAR gamma ligand binding domain-seladelpar-SRC1 coactivator peptide co-crystals obtained by co-crystallization
Descriptor: 15-meric peptide from Nuclear receptor coactivator 1, Isoform 1 of Peroxisome proliferator-activated receptor gamma, Seladelpar
Authors:Kamata, S, Honda, A, Machida, Y, Uchii, K, Shiiyama, Y, Masuda, R, Oyama, T, Ishii, I.
Deposit date:2022-12-24
Release date:2023-08-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
8HUQ
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BU of 8huq by Molmil
X-ray structure of human PPAR alpha ligand binding domain-elafibranor-SRC1 coactivator peptide co-crystals obtained by soaking
Descriptor: 15-meric peptide from Nuclear receptor coactivator 1, 2-[2,6-dimethyl-4-[(~{E})-3-(4-methylsulfanylphenyl)-3-oxidanylidene-prop-1-enyl]phenoxy]-2-methyl-propanoic acid, GLYCEROL, ...
Authors:Kamata, S, Ishikawa, R, Akahane, M, Honda, A, Oyama, T, Ishii, I.
Deposit date:2022-12-24
Release date:2023-08-09
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Functional and Structural Insights into the Human PPAR alpha / delta / gamma Targeting Preferences of Anti-NASH Investigational Drugs, Lanifibranor, Seladelpar, and Elafibranor.
Antioxidants, 12, 2023
8HF8
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BU of 8hf8 by Molmil
Human PPAR delta ligand binding domain in complex with a synthetic agonist V1
Descriptor: 2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta, octyl beta-D-glucopyranoside
Authors:Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q.
Deposit date:2022-11-09
Release date:2023-09-06
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery of the First Subnanomolar PPAR alpha / delta Dual Agonist for the Treatment of Cholestatic Liver Diseases.
J.Med.Chem., 66, 2023
8HHQ
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BU of 8hhq by Molmil
Covalent bond formation between cysteine of PPARg-LBD and iodoacetic acid
Descriptor: GLYCOLIC ACID, Peroxisome proliferator-activated receptor gamma
Authors:Kojima, H, Itoh, T.
Deposit date:2022-11-16
Release date:2023-09-20
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Covalent Modifier Discovery Using Hydrogen/Deuterium Exchange-Mass Spectrometry.
J.Med.Chem., 66, 2023
5FQR
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BU of 5fqr by Molmil
Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 2.
Descriptor: (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR
Authors:Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQS
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BU of 5fqs by Molmil
Selective estrogen receptor downregulator antagonists: Tetrahydroisoquinoline phenols 3.
Descriptor: (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID, ESTROGEN RECEPTOR
Authors:Scott, J.S, Bailey, A, Davies, R.D.M, Degorce, S.L, MacFaul, P.A, Gingell, H, Moss, T, Norman, R.A, Pink, J.H, Rabow, A.A, Roberts, B, Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5G42
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BU of 5g42 by Molmil
Ligand complex of RORg LBD
Descriptor: 5-chloranyl-2,3-dihydroindole-1-carboxamide, NUCLEAR RECEPTOR ROR-GAMMA, RORG, ...
Authors:Xue, Y, Guo, H, Hillertz, P.
Deposit date:2016-05-04
Release date:2016-08-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Chemmedchem, 11, 2016
5G45
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BU of 5g45 by Molmil
Ligand complex of RORg LBD
Descriptor: 8-AMINO-3-QUINOLINOL, DIMETHYL SULFOXIDE, NUCLEAR RECEPTOR ROR-GAMMA, ...
Authors:Xue, Y, Guo, H, Hillertz, P.
Deposit date:2016-05-04
Release date:2016-08-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Chemmedchem, 11, 2016
5GID
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BU of 5gid by Molmil
Crystal structure of VDR in complex with DLAM-4 (C2 form)
Descriptor: (3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(4-phenylbutyl)pyrrolidin-2-one, SRC1, Vitamin D3 receptor
Authors:Asano, L, Shimizu, T.
Deposit date:2016-06-23
Release date:2016-12-07
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.151 Å)
Cite:Regulation of the vitamin D receptor by vitamin D lactam derivatives.
Febs Lett., 590, 2016
5GTO
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BU of 5gto by Molmil
Human PPARgamma ligand binding dmain complexed with S35
Descriptor: 2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid, GLYCEROL, MYRISTIC ACID, ...
Authors:Jang, J.Y, Suh, S.W.
Deposit date:2016-08-22
Release date:2017-07-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for differential activities of enantiomeric PPAR gamma agonists: Binding of S35 to the alternate site.
Biochim. Biophys. Acta, 1865, 2017
5GIC
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BU of 5gic by Molmil
Crystal structure of VDR in complex with DLAM-2P
Descriptor: (3~{R},5~{S})-5-[(2~{R})-2-[(1~{R},3~{a}~{S},4~{Z},7~{a}~{R})-7~{a}-methyl-4-[(2~{E})-2-[(3~{S},5~{R})-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(2-phenylethyl)pyrrolidin-2-one, SRC1, Vitamin D3 receptor
Authors:Shimizu, T, Asano, L.
Deposit date:2016-06-23
Release date:2016-12-07
Last modified:2024-05-29
Method:X-RAY DIFFRACTION (2.352 Å)
Cite:Regulation of the vitamin D receptor by vitamin D lactam derivatives.
Febs Lett., 590, 2016
5GTP
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BU of 5gtp by Molmil
The agonist-free structure of human PPARgamma ligand binding domain in the presence of the SRC-1 coactivator peptide
Descriptor: GLYCEROL, MYRISTIC ACID, Nuclear receptor coactivator 1, ...
Authors:Jang, J.Y, Suh, S.W.
Deposit date:2016-08-23
Release date:2017-07-05
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural basis for differential activities of enantiomeric PPAR gamma agonists: Binding of S35 to the alternate site.
Biochim. Biophys. Acta, 1865, 2017
5GS4
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BU of 5gs4 by Molmil
Crystal structure of estrogen receptor alpha in complex with a stabilized peptide antagonist
Descriptor: ARG-IAS-ILE-LEU-DNP-ARG-LEU-LEU-GLN, ESTRADIOL, Estrogen receptor, ...
Authors:Xie, M, Wang, T, Li, Z.-G.
Deposit date:2016-08-13
Release date:2017-08-30
Last modified:2018-07-18
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structural Basis of Inhibition of ER alpha-Coactivator Interaction by High-Affinity N-Terminus Isoaspartic Acid Tethered Helical Peptides
J. Med. Chem., 60, 2017
5GIE
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BU of 5gie by Molmil
Crystal structure of VDR in complex with DLAM-4P (P21 form)
Descriptor: (3R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyl-3-oxidanyl-1-(4-phenylbutyl)pyrrolidin-2-one, SRC1, Vitamin D3 receptor
Authors:Asano, L, Shimizu, T.
Deposit date:2016-06-23
Release date:2016-12-07
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (2.387 Å)
Cite:Regulation of the vitamin D receptor by vitamin D lactam derivatives.
Febs Lett., 590, 2016
5G43
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BU of 5g43 by Molmil
Ligand complex of RORg LBD
Descriptor: 2-(1-PIPERIDINYL)-1,3-THIAZOL-4-AMINE, NUCLEAR RECEPTOR ROR-GAMMA, RORG
Authors:Xue, Y, Guo, H, Hillertz, P.
Deposit date:2016-05-04
Release date:2016-08-03
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.58 Å)
Cite:Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments.
Chemmedchem, 11, 2016
5GT4
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BU of 5gt4 by Molmil
Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R,5Z,7E,14beta,17alpha)-2-cyanopropoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol
Descriptor: 4-{[(1R,2S,3R,5Z,7E,14beta,17alpha)-1,3,25-trihydroxy-9,10-secocholesta-5,7,10-trien-2-yl]oxy}butanenitrile, Vitamin D3 receptor
Authors:Takimoto-Kamimura, M.
Deposit date:2016-08-18
Release date:2016-11-09
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Crystal structure of the human vitamin D receptor ligand binding domain complexed with (1R,2S,3R,5Z,7E,14beta,17alpha)-2-cyanopropoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol
To Be Published

221051

PDB entries from 2024-06-12

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