9BQE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9bqe by Molmil](/molmil-images/mine/9bqe) | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone | Descriptor: | Estrogen receptor, [(1'R)-6'-hydroxy-1'-(4-{[(3R)-1-propylpyrrolidin-3-yl]methoxy}phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone | Authors: | Young, K.Y, Fanning, S.W. | Deposit date: | 2024-05-09 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with (6'-hydroxy-1'-(4-(2-(1-propylpyrrolidin-3-yl)ethoxy)phenyl)-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl)(phenyl)methanone To Be Published
|
|
8VYT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vyt by Molmil](/molmil-images/mine/8vyt) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-411 | Descriptor: | 4,4'-[(1R,4R,5S)-5-(2,3-dihydro-1H-indole-1-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2024-02-09 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8VZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vz1 by Molmil](/molmil-images/mine/8vz1) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-409 | Descriptor: | 4,4'-[(1S,4S,5R)-5-(6-methoxy-3,4-dihydroquinoline-1(2H)-sulfonyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-diyl]diphenol, Estrogen receptor | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2024-02-09 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
9EYR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9eyr by Molmil](/molmil-images/mine/9eyr) | VDR complex with gemini analog UG-480 | Descriptor: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2024-04-09 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 2024
|
|
8VZP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vzp by Molmil](/molmil-images/mine/8vzp) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-403 | Descriptor: | (1S,2R,4S)-N-(2-hydroxyethyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2024-02-12 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
8VZQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8vzq by Molmil](/molmil-images/mine/8vzq) | Crystal Structure of the ER-alpha Ligand-binding Domain (L372S, L536S) in complex with k-406 | Descriptor: | (1S,2R,4S)-N-(2-fluoro-2-methylpropyl)-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide, Estrogen receptor, NICKEL (II) ION | Authors: | Min, C.K, Nwachukwu, J.C, Hou, Y, Russo, R.J, Papa, A, Min, J, Peng, R, Kim, S.H, Ziegler, Y, Rangarajan, E.S, Izard, T, Katzenellenbogen, B.S, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2024-02-12 | Release date: | 2024-06-12 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Asymmetric allostery in estrogen receptor-alpha homodimers drives responses to the ensemble of estrogens in the hormonal milieu. Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
9BU1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9bu1 by Molmil](/molmil-images/mine/9bu1) | |
9EZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9ez1 by Molmil](/molmil-images/mine/9ez1) | Vitamin D receptor in complex with 1,4a,25-trihydroxyvitamin D3 | Descriptor: | 1,4a,25-trihydroxyvitamin D3, ACETATE ION, Nuclear receptor coactivator 2, ... | Authors: | Rochel, N. | Deposit date: | 2024-04-10 | Release date: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 4-Hydroxy-1 alpha ,25-Dihydroxyvitamin D 3 : Synthesis and Structure-Function Study. Biomolecules, 14, 2024
|
|
7NPC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7npc by Molmil](/molmil-images/mine/7npc) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM156 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
|
|
7NP5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7np5 by Molmil](/molmil-images/mine/7np5) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM216 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methoxy]-2-fluoranyl-benzoic acid, Nuclear receptor ROR-gamma | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
|
|
7NEC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nec by Molmil](/molmil-images/mine/7nec) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM217 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-2-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | Authors: | Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-03 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
|
|
7NP6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7np6 by Molmil](/molmil-images/mine/7np6) | ROR(gamma)t ligand binding domain in complex with allosteric ligand FM257 | Descriptor: | 4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid, Nuclear receptor ROR-gamma | Authors: | Oerlemans, G.J.M, Somsen, B.A, de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2021-02-26 | Release date: | 2021-06-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Structure-Activity Relationship Studies of Trisubstituted Isoxazoles as Selective Allosteric Ligands for the Retinoic-Acid-Receptor-Related Orphan Receptor gamma t. J.Med.Chem., 64, 2021
|
|
7N2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n2a by Molmil](/molmil-images/mine/7n2a) | human PXR LBD bound to compound 2 | Descriptor: | 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 | Authors: | Williams, S.P, Wisely, G.B, Ramanjulu, J.M. | Deposit date: | 2021-05-28 | Release date: | 2021-08-25 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
|
|
7NEL
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nel by Molmil](/molmil-images/mine/7nel) | |
7NFB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nfb by Molmil](/molmil-images/mine/7nfb) | |
7NDO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ndo by Molmil](/molmil-images/mine/7ndo) | ER-PRS*(-) (L536S, L372R) in complex with raloxifene | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Estrogen receptor, ... | Authors: | Kriegel, M, Muller, Y.A. | Deposit date: | 2021-02-02 | Release date: | 2021-08-25 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A PROSS-designed extensively mutated estrogen receptor alpha variant displays enhanced thermal stability while retaining native allosteric regulation and structure. Sci Rep, 11, 2021
|
|
7NKE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7nke by Molmil](/molmil-images/mine/7nke) | Crystal structure of human RXRalpha ligand binding domain in complex with 2,4-di-tert-butylphenol and a coactivator fragment | Descriptor: | 2,4-di~{tert}-butylphenol, FORMIC ACID, Nuclear receptor coactivator 2, ... | Authors: | Carivenc, C, Bourguet, W. | Deposit date: | 2021-02-17 | Release date: | 2022-03-02 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | 2,4-Di-tert-butylphenol Induces Adipogenesis in Human Mesenchymal Stem Cells by Activating Retinoid X Receptors. Endocrinology, 164, 2023
|
|
7N9O
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n9o by Molmil](/molmil-images/mine/7n9o) | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15) | Descriptor: | 10-{[3,17beta-dihydroxyestra-1,3,5(10)-trien-7beta-yl]sulfanyl}-N-methyl-N-propyldecanamide, Estrogen receptor | Authors: | Diennet, M, El Ezzy, M, Thiombane, K, Cotnoir-White, D, Poupart, J, Gao, Z, Mendoza, S.R, Marinier, A, Gleason, J, Mader, S.C, Fanning, S.W. | Deposit date: | 2021-06-18 | Release date: | 2022-07-06 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Estrogen Receptor Alpha Ligand Binding Domain in Complex with Aliphatic SERD S-C10(15) To Be Published
|
|
7OFK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ofk by Molmil](/molmil-images/mine/7ofk) | Ligand complex of RORg LBD | Descriptor: | (1~{R})-2-ethanoyl-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | Authors: | Xue, Y, Aagaard, A, Narjes, F. | Deposit date: | 2021-05-05 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2. J.Med.Chem., 64, 2021
|
|
7OFI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ofi by Molmil](/molmil-images/mine/7ofi) | Ligand complex of RORg LBD | Descriptor: | (2~{R})-2-(4-ethylsulfonylphenyl)-~{N}-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-~{N}'-methyl-butanediamide, DIMETHYL SULFOXIDE, Nuclear receptor ROR-gamma, ... | Authors: | Xue, Y, Aagaard, A, Narjes, F. | Deposit date: | 2021-05-05 | Release date: | 2022-03-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.953 Å) | Cite: | AZD0284, a Potent, Selective, and Orally Bioavailable Inverse Agonist of Retinoic Acid Receptor-Related Orphan Receptor C2. J.Med.Chem., 64, 2021
|
|
7OY4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7oy4 by Molmil](/molmil-images/mine/7oy4) | VDR complex of a side-chain hydroxylated derivatives of lithocholic acid | Descriptor: | (3S,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2021-06-23 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR). Bioorg.Chem., 115, 2021
|
|
7OXZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7oxz by Molmil](/molmil-images/mine/7oxz) | VDR complex with a side-chain hydroxylated derivative of lithocholic acid | Descriptor: | (3R,6R)-6-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | Authors: | Rochel, N. | Deposit date: | 2021-06-23 | Release date: | 2021-09-01 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Design, synthesis and evaluation of side-chain hydroxylated derivatives of lithocholic acid as potent agonists of the vitamin D receptor (VDR). Bioorg.Chem., 115, 2021
|
|
4RWV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4rwv by Molmil](/molmil-images/mine/4rwv) | Crystal structure of PIP3 bound human nuclear receptor LRH-1 (Liver Receptor Homolog 1, NR5A2) in complex with a co-regulator DAX-1 (NR0B1) peptide at 1.86 A resolution | Descriptor: | (2S)-3-{[(R)-{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane -1,2-diyl dihexadecanoate, 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Joint Center for Structural Genomics (JCSG), Partnership for Stem Cell Biology, Partnership for Stem Cell Biology (STEMCELL) | Deposit date: | 2014-12-05 | Release date: | 2015-01-21 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.859 Å) | Cite: | Crystal structure of a Homo sapiens hepatocytic transcription factor hB1F-2 (B1F2) in complex with nuclear receptor subfamily 0 group B member 1 (NR0B1, residues 140-154) from human at 1.86 A resolution To be published
|
|
8SZV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8szv by Molmil](/molmil-images/mine/8szv) | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog SJPYT-318 | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | Authors: | Huber, A.D, Poudel, S, Miller, D.J, Li, Y, Chen, T. | Deposit date: | 2023-05-30 | Release date: | 2023-10-11 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Ligand flexibility and binding pocket malleability cooperate to allow selective PXR activation by analogs of a promiscuous nuclear receptor ligand. Structure, 31, 2023
|
|
8WFE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8wfe by Molmil](/molmil-images/mine/8wfe) | The Crystal Structure of PPARg from Biortus. | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Peroxisome proliferator-activated receptor gamma | Authors: | Wang, F, Cheng, W, Lv, Z, Guo, S, Lin, D. | Deposit date: | 2023-09-19 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The Crystal Structure of PPARg from Biortus. To Be Published
|
|