5JFP
 
 | | HIV-1 wild Type protease with GRL-097-13A (a Adamantane P1-Ligand with bis-THF in P2 and isobutylamine in P1') | | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate, CHLORIDE ION, Protease, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2016-04-19 | | Release date: | 2016-09-21 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Probing Lipophilic Adamantyl Group as the P1-Ligand for HIV-1 Protease Inhibitors: Design, Synthesis, Protein X-ray Structural Studies, and Biological Evaluation.
J.Med.Chem., 59, 2016
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5NW0
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetamidocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 17) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-acetamidocyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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5NVZ
 | | pVHL:EloB:EloC in complex with (2S,4R)-1-((S)-2-(1-acetylcyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (ligand 16) | | Descriptor: | (2~{S},4~{R})-1-[(2~{S})-2-[(1-ethanoylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Gadd, M.S, Soares, P, Ciulli, A. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-20 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Group-Based Optimization of Potent and Cell-Active Inhibitors of the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase: Structure-Activity Relationships Leading to the Chemical Probe (2S,4R)-1-((S)-2-(1-Cyanocyclopropanecarboxamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide (VH298).
J. Med. Chem., 61, 2018
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4S15
 | | Crystal structure of the orphan nuclear receptor RORalpha ligand-binding domain in complex with 4alpha-caboxyl, 4beta-methyl-zymosterol (4ACD8) | | Descriptor: | (3beta,4alpha,5beta,14beta)-3-hydroxy-4-methylcholesta-8,24-diene-4-carboxylic acid, GLYCEROL, Nuclear receptor ROR-alpha, ... | | Authors: | Huang, P, Santori, F.R, Littman, D.R, Rastinejad, F. | | Deposit date: | 2015-01-08 | | Release date: | 2015-02-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Identification of Natural ROR gamma Ligands that Regulate the Development of Lymphoid Cells.
Cell Metab, 21, 2015
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7BQ0
 | | X-ray structure of human PPARalpha ligand binding domain-fenofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[4-(4-chlorobenzene-1-carbonyl)phenoxy]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.771 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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7BQ1
 | | X-ray structure of human PPARalpha ligand binding domain-intrinsic fatty acid (E. coli origin)-SRC1 coactivator peptide co-crystals obtained by co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, GLYCEROL, PALMITIC ACID, ... | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.521 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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7BPY
 | | X-ray structure of human PPARalpha ligand binding domain-clofibric acid-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-(4-chloranylphenoxy)-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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3TP0
 | | Structural activation of the transcriptional repressor EthR from M. tuberculosis by single amino-acid change mimicking natural and synthetic ligands | | Descriptor: | 3-oxo-3-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propanenitrile, HTH-type transcriptional regulator EthR | | Authors: | Carette, X, Blondiaux, N, Willery, E, Hoos, S, Lecat-Guillet, N, Lens, Z, Wohlkonig, A, Wintjens, R, Soror, S, Fr nois, F, Diri, B, Villeret, V, England, P, Lippens, G, Deprez, B, Locht, C, Willand, N, Baulard, A. | | Deposit date: | 2011-09-07 | | Release date: | 2011-12-21 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural activation of the transcriptional repressor EthR from Mycobacterium tuberculosis by single amino acid change mimicking natural and synthetic ligands.
Nucleic Acids Res., 40, 2011
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4EEQ
 | | Crystal structure of E. faecalis DNA ligase with inhibitor | | Descriptor: | 4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide, BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE, DNA ligase, ... | | Authors: | Wang, T, Charifson, P, Wei, Y. | | Deposit date: | 2012-03-28 | | Release date: | 2013-04-03 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis and Activity Evaluation of Potent NAD+ DNA Ligase Inhibitors as Potential Antibacterial Agents.
To be Published
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4AP4
 | | Rnf4 - ubch5a - ubiquitin heterotrimeric complex | | Descriptor: | E3 UBIQUITIN LIGASE RNF4, UBIQUITIN C, UBIQUITIN-CONJUGATING ENZYME E2 D1, ... | | Authors: | Plechanovova, A, Hay, R.T, Tatham, M.H, Jaffray, E, Naismith, J.H. | | Deposit date: | 2012-03-30 | | Release date: | 2012-07-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure of a Ring E3 Ligase and Ubiquitin-Loaded E2 Primed for Catalysis
Nature, 489, 2012
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2JOC
 | | Mouse Itch 3rd domain phosphorylated in T30 | | Descriptor: | Itchy E3 ubiquitin protein ligase | | Authors: | Macias, M.J, Shaw, A.Z, Martin-Malpartida, P, Morales, B, Ruiz, L, Ramirez-Espain, X, Yraola, F, Royo, M. | | Deposit date: | 2007-03-06 | | Release date: | 2007-04-17 | | Last modified: | 2024-10-16 | | Method: | SOLUTION NMR | | Cite: | NMR Structural Studies of the ItchWW3 Domain Reveal that Phosphorylation at T30 Inhibits the Interaction with PPxY-Containing Ligands
Structure, 15, 2007
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7BQ3
 | | X-ray structure of human PPARalpha ligand binding domain-GW7647-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[(4-{2-[(4-cyclohexylbutyl)(cyclohexylcarbamoyl)amino]ethyl}phenyl)sulfanyl]-2-methylpropanoic acid, Peroxisome proliferator-activated receptor alpha | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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7BQ4
 | | X-ray structure of human PPARalpha ligand binding domain-eicosapentaenoic acid (EPA)-SRC1 coactivator peptide co-crystals obtained by delipidation and co-crystallization | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 5,8,11,14,17-EICOSAPENTAENOIC ACID, GLYCEROL, ... | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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7BPZ
 | | X-ray structure of human PPARalpha ligand binding domain-bezafibrate-SRC1 coactivator peptide co-crystals obtained by soaking | | Descriptor: | 15-meric peptide from Nuclear receptor coactivator 1, 2-[P-[2-P-CHLOROBENZAMIDO)ETHYL]PHENOXY]-2-METHYLPROPIONIC ACID, Peroxisome proliferator-activated receptor alpha | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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3W0I
 | | Crystal Structure of Rat VDR Ligand Binding Domain in Complex with Novel Nonsecosteroidal Ligands | | Descriptor: | (2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 Receptor | | Authors: | Shimizu, T, Asano, L, Kuwabara, N, Ito, I, Waku, T, Yanagisawa, J, Miyachi, H. | | Deposit date: | 2012-10-30 | | Release date: | 2013-10-09 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural basis for vitamin D receptor agonism by novel non-secosteroidal ligands.
Febs Lett., 587, 2013
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5BS4
 | | HIV-1 wild Type protease with GRL-047-11A (a methylamine bis-Tetrahydrofuran P2-Ligand, 4-amino sulfonamide derivative) | | Descriptor: | (3R,3aS,4R,6aR)-4-(methylamino)hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | Deposit date: | 2015-06-01 | | Release date: | 2015-09-09 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Design of HIV-1 Protease Inhibitors with Amino-bis-tetrahydrofuran Derivatives as P2-Ligands to Enhance Backbone-Binding Interactions: Synthesis, Biological Evaluation, and Protein-Ligand X-ray Studies.
J.Med.Chem., 58, 2015
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6AVI
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7BQ2
 | | X-ray structure of human PPARalpha ligand binding domain-pemafibrate-SRC1 coactivator peptide co-crystals obtained by soaking | | Descriptor: | (2~{R})-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid, 15-meric peptide from Nuclear receptor coactivator 1, GLYCEROL, ... | | Authors: | Kamata, S, Ishikawa, R, Akahane, M, Oyama, T, Ishii, I. | | Deposit date: | 2020-03-23 | | Release date: | 2020-11-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | PPAR alpha Ligand-Binding Domain Structures with Endogenous Fatty Acids and Fibrates.
Iscience, 23, 2020
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7U1S
 | | Cryo-EM structure of the pancreatic ATP-sensitive potassium channel bound to ATP and repaglinide with SUR1-out conformation | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Shyng, S.L, Sung, M.W, Driggers, C.M. | | Deposit date: | 2022-02-22 | | Release date: | 2022-08-31 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Ligand-mediated Structural Dynamics of a Mammalian Pancreatic K ATP Channel.
J.Mol.Biol., 434, 2022
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7TYS
 | | Cryo-EM structure of the pancreatic ATP-sensitive potassium channel bound to ATP and repaglinide with Kir6.2-CTD in the up conformation | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (9R,12R)-15-amino-12-hydroxy-6,12-dioxo-7,11,13-trioxa-12lambda~5~-phosphapentadecan-9-yl undecanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Shyng, S.L, Sung, M.W, Driggers, C.M. | | Deposit date: | 2022-02-14 | | Release date: | 2022-08-31 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (3.41 Å) | | Cite: | Ligand-mediated Structural Dynamics of a Mammalian Pancreatic K ATP Channel.
J.Mol.Biol., 434, 2022
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7U1E
 | | CryoEM structure of the pancreatic ATP-sensitive potassium channel bound to ATP with Kir6.2-CTD in the down conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ATP-binding cassette sub-family C member 8, ... | | Authors: | Shyng, S.L, Sung, M.W, Driggers, C.M. | | Deposit date: | 2022-02-21 | | Release date: | 2022-08-31 | | Last modified: | 2024-10-23 | | Method: | ELECTRON MICROSCOPY (4.52 Å) | | Cite: | Ligand-mediated Structural Dynamics of a Mammalian Pancreatic K ATP Channel.
J.Mol.Biol., 434, 2022
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7UQR
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7UAA
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7U1Q
 | | Cryo-EM structure of the pancreatic ATP-sensitive potassium channel bound to ATP and repaglinide with SUR1-in conformation | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Shyng, S.L, Sung, M.W, Driggers, C.M. | | Deposit date: | 2022-02-21 | | Release date: | 2022-08-31 | | Last modified: | 2024-11-06 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Ligand-mediated Structural Dynamics of a Mammalian Pancreatic K ATP Channel.
J.Mol.Biol., 434, 2022
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7TYT
 | | Cryo-EM structure of the pancreatic ATP-sensitive potassium channel bound to ATP and repaglinide with Kir6.2-CTD in the down conformation | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Shyng, S.L, Sung, M.W, Driggers, C.M. | | Deposit date: | 2022-02-14 | | Release date: | 2022-08-31 | | Last modified: | 2024-11-13 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Ligand-mediated Structural Dynamics of a Mammalian Pancreatic K ATP Channel.
J.Mol.Biol., 434, 2022
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