8CYO
 
 | | Nurr1 Covalently Bound to a Synthetic Ligand, 10.25, via a Disulfide Bond | | Descriptor: | 2-(3,4-dichlorophenoxy)-N-(2-sulfanylethyl)acetamide, CHLORIDE ION, Nuclear receptor subfamily 4 group A member 2 | | Authors: | Bruning, J.M, Liu, J, England, P.M. | | Deposit date: | 2022-05-24 | | Release date: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | Nurr1 Covalently Bound to a Synthetic Ligand, 10.25, via a Disulfide Bond
To Be Published
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5DV6
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5DWL
 | | Human PPARgamma ligand binding dmain in complex with SR1664 | | Descriptor: | 4'-[(2,3-dimethyl-5-{[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | | Authors: | Jang, J.Y. | | Deposit date: | 2015-09-22 | | Release date: | 2016-09-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Human PPARgamma ligand binding dmain in complex with SR1664
To Be Published
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7JTM
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(6T78-692) IN COMPLEX WITH A TRICYCLIC SULFONE RORGT INVERSE AGONIST | | Descriptor: | Nuclear receptor ROR-gamma, trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | | Authors: | Sack, J.S. | | Deposit date: | 2020-08-18 | | Release date: | 2020-09-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Tricyclic sulfones as potent, selective and efficacious ROR gamma t inverse agonists - Exploring C6 and C8 SAR using late-stage functionalization.
Bioorg.Med.Chem.Lett., 30, 2020
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3BNT
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5H1E
 | | Interaction between vitamin D receptor and coactivator peptide SRC2-3 | | Descriptor: | 5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXYL)-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE]-ETHYLIDENE}-4-METHYLENE-CYCLOHEXANE-1,3-DIOL, Nuclear receptor coactivator 2 peptide, Vitamin D3 receptor | | Authors: | Egawa, D, Itoh, T, Kato, A, Kataoka, S, Anami, Y, Yamamoto, K. | | Deposit date: | 2016-10-08 | | Release date: | 2017-01-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | SRC2-3 binds to vitamin D receptor with high sensitivity and strong affinity
Bioorg. Med. Chem., 25, 2017
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3BPB
 | | Crystal structure of the dimethylarginine dimethylaminohydrolase H162G adduct with S-methyl-L-thiocitrulline | | Descriptor: | N~5~-[(E)-imino(methylsulfanyl)methyl]-L-ornithine, dimethylarginine dimethylaminohydrolase | | Authors: | Monzingo, A.F, Linsky, T.W, Stone, E.M, Fast, W, Robertus, J.D. | | Deposit date: | 2007-12-18 | | Release date: | 2008-06-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | Promiscuous partitioning of a covalent intermediate common in the pentein superfamily.
Chem.Biol., 15, 2008
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3BSB
 | | Crystal Structure of Human Pumilio1 in Complex with CyclinB reverse RNA | | Descriptor: | 5'-R(*UP*UP*UP*AP*AP*UP*GP*UP*U)-3', Pumilio homolog 1 | | Authors: | Gupta, Y.K, Nair, D.T, Wharton, R.P, Aggarwal, A.K. | | Deposit date: | 2007-12-23 | | Release date: | 2008-04-08 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structures of human Pumilio with noncognate RNAs reveal molecular mechanisms for binding promiscuity.
Structure, 16, 2008
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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
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3BSG
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7JV7
 | | Crystal Structure of the yeast RNA Pol II CTD kinase CTDK-1 complex | | Descriptor: | CITRATE ANION, CTD kinase subunit alpha, CTD kinase subunit beta, ... | | Authors: | Xie, Y, Ren, Y. | | Deposit date: | 2020-08-20 | | Release date: | 2021-01-27 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.850553 Å) | | Cite: | Structure and activation mechanism of the yeast RNA Pol II CTD kinase CTDK-1 complex.
Proc.Natl.Acad.Sci.USA, 118, 2021
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3BAP
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3BAV
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5TC2
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3BB2
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5T76
 | | A fragment of a human tRNA synthetase | | Descriptor: | Alanine--tRNA ligase, cytoplasmic | | Authors: | Sun, L, Schimmel, P. | | Deposit date: | 2016-09-02 | | Release date: | 2016-11-30 | | Last modified: | 2017-01-04 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Two crystal structures reveal design for repurposing the C-Ala domain of human AlaRS.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
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3BFU
 | | Structure of the ligand-binding core of GluR2 in complex with the agonist (R)-TDPA at 1.95 A resolution | | Descriptor: | (2R)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propanoic acid, Glutamate receptor 2 | | Authors: | Beich-Frandsen, M, Mirza, O, Vestergaard, B, Gajhede, M, Kastrup, J.S. | | Deposit date: | 2007-11-23 | | Release date: | 2008-10-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structures of the ligand-binding core of iGluR2 in complex with the agonists (R)- and (S)-2-amino-3-(4-hydroxy-1,2,5-thiadiazol-3-yl)propionic acid explain their unusual equipotency.
J.Med.Chem., 51, 2008
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7JH2
 | | CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C IN COMPLEX WITH A POTENT, SELECTIVE AND ORALLY BIOAVAILABLE ROR-GAMMA-T INVERSE AGONIST | | Descriptor: | 2-({[2-(4-{(3R)-1-(4-acetylpiperazine-1-carbonyl)-3-[(4-fluorophenyl)sulfonyl]pyrrolidin-3-yl}phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy}methyl)-3-fluorobenzonitrile, Nuclear receptor ROR-gamma, SULFATE ION | | Authors: | Sack, J.S. | | Deposit date: | 2020-07-20 | | Release date: | 2020-08-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.367 Å) | | Cite: | Discovery of 2,6-difluorobenzyl ether series of phenyl ((R)-3-phenylpyrrolidin-3-yl)sulfones as surprisingly potent, selective and orally bioavailable ROR gamma t inverse agonists.
Bioorg.Med.Chem.Lett., 30, 2020
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7VTQ
 | | Cryo-EM structure of mouse NLRP3 (full-length) dodecamer | | Descriptor: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Ohto, U, Shimizu, T. | | Deposit date: | 2021-10-30 | | Release date: | 2022-03-09 | | Last modified: | 2022-03-23 | | Method: | ELECTRON MICROSCOPY (3.55 Å) | | Cite: | Structural basis for the oligomerization-mediated regulation of NLRP3 inflammasome activation.
Proc.Natl.Acad.Sci.USA, 119, 2022
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3BJW
 | | Crystal Structure of ecarpholin S complexed with suramin | | Descriptor: | 8,8'-[CARBONYLBIS[IMINO-3,1-PHENYLENECARBONYLIMINO(4-METHYL-3,1-PHENYLENE)CARBONYLIMINO]]BIS-1,3,5-NAPHTHALENETRISULFON IC ACID, Phospholipase A2 | | Authors: | Zhou, X, Sivaraman, J. | | Deposit date: | 2007-12-04 | | Release date: | 2007-12-18 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural Characterization of Myotoxic Ecarpholin S from Echis carinatus Venom
Biophys.J., 95, 2008
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3BM6
 | | AmpC beta-lactamase in complex with a p.carboxyphenylboronic acid | | Descriptor: | 4-(dihydroxyboranyl)-2-({[4-(phenylsulfonyl)thiophen-2-yl]sulfonyl}amino)benzoic acid, Beta-lactamase | | Authors: | Tondi, D. | | Deposit date: | 2007-12-12 | | Release date: | 2009-02-17 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural study of phenyl boronic acid derivatives as AmpC beta-lactamase inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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8EQZ
 | | Crystal structure of pregnane X receptor ligand binding domain complexed with T0901317 analog T0-C6 | | Descriptor: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide, Nuclear receptor subfamily 1 group I member 2 | | Authors: | Huber, A.D, Poudel, S, Seetharaman, J, Miller, D.J, Lin, W, Li, Y, Chen, T. | | Deposit date: | 2022-10-11 | | Release date: | 2023-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structure-guided approach to modulate small molecule binding to a promiscuous ligand-activated protein.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7JQG
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7KPX
 | | Structure of the yeast CKM | | Descriptor: | Mediator of RNA polymerase II transcription subunit 12, Mediator of RNA polymerase II transcription subunit 13, Meiotic mRNA stability protein kinase SSN3, ... | | Authors: | Li, Y.C, Chao, T.C, Kim, H.J, Cholko, T, Chen, S.F, Nakanishi, K, Chang, C.E, Murakami, K, Garcia, B.A, Boyer, T.G, Tsai, K.L. | | Deposit date: | 2020-11-12 | | Release date: | 2021-01-27 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (4.4 Å) | | Cite: | Structure and noncanonical Cdk8 activation mechanism within an Argonaute-containing Mediator kinase module.
Sci Adv, 7, 2021
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2YJR
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