8B8W
 
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7a) | | Descriptor: | 4-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, GLYCEROL, Nuclear receptor corepressor 2, ... | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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8B91
 | | Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound SI-1) | | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-3-fluoranyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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8B8Z
 | | Crystal structure of mutant PPARG (C313A) and NCOR2 with an inverse agonist (compound 7e) | | Descriptor: | 4,5-bis(chloranyl)-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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8B90
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 7d) | | Descriptor: | 5-chloranyl-~{N}3-phenyl-~{N}1-(phenylmethyl)benzene-1,3-dicarboxamide, Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma | | Authors: | Friberg, A, Orsi, D.L, Pook, E, Siegel, S, Lemke, C.T, Stellfeld, T, Puetter, V, Goldstein, J. | | Deposit date: | 2022-10-05 | | Release date: | 2022-12-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery and characterization of orally bioavailable 4-chloro-6-fluoroisophthalamides as covalent PPARG inverse-agonists.
Bioorg.Med.Chem., 78, 2022
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3OX6
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6VDH
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4PLC
 | | Crystal structure of ancestral apicomplexan lactate dehydrogenase with malate. | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, PYRUVIC ACID, ... | | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | | Deposit date: | 2014-05-16 | | Release date: | 2014-07-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases.
Elife, 3, 2014
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4PO2
 | | Crystal Structure of the Stress-Inducible Human Heat Shock Protein HSP70 Substrate-Binding Domain in Complex with Peptide Substrate | | Descriptor: | HSP70 substrate peptide, Heat shock 70 kDa protein 1A/1B, PHOSPHATE ION, ... | | Authors: | Zhang, P, Leu, J.I, Murphy, M.E, George, D.L, Marmorstein, R. | | Deposit date: | 2014-02-24 | | Release date: | 2014-08-20 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of the stress-inducible human heat shock protein 70 substrate-binding domain in complex with Peptide substrate.
Plos One, 9, 2014
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4PLT
 | | Crystal structure of ancestral apicomplexan malate dehydrogenase with oxamate. | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, OXAMIC ACID, malate dehydrogenase | | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | | Deposit date: | 2014-05-19 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases.
Elife, 3, 2014
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6VDI
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4P93
 | | Structure of Dienelactone Hydrolase at 1.85 A resolution crystallised in the C2 space group | | Descriptor: | Carboxymethylenebutenolidase | | Authors: | Porter, J.L, Carr, P.D, Collyer, C.A, Ollis, D.L. | | Deposit date: | 2014-04-02 | | Release date: | 2014-07-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystallization of dienelactone hydrolase in two space groups: structural changes caused by crystal packing.
Acta Crystallogr.,Sect.F, 70, 2014
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3PR0
 | | Crystal Structure of a Covalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase | | Descriptor: | 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Mileni, M, Han, G.W, Boger, D.L, Stevens, R.C. | | Deposit date: | 2010-11-29 | | Release date: | 2011-11-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fluoride-mediated capture of a noncovalent bound state of a reversible covalent enzyme inhibitor: X-ray crystallographic analysis of an exceptionally potent alpha-ketoheterocycle inhibitor of fatty acid amide hydrolase.
J.Am.Chem.Soc., 133, 2011
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4P92
 | | Crystal structure of dienelactone hydrolase C123S mutant at 1.65 A resolution | | Descriptor: | Carboxymethylenebutenolidase, SULFATE ION | | Authors: | Porter, J.L, Carr, P.D, Collyer, C.A, Ollis, D.L. | | Deposit date: | 2014-04-02 | | Release date: | 2014-07-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystallization of dienelactone hydrolase in two space groups: structural changes caused by crystal packing.
Acta Crystallogr.,Sect.F, 70, 2014
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6V3C
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4O6B
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3QB7
 | | Interleukin-4 mutant RGA bound to cytokine receptor common gamma | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Cytokine receptor common subunit gamma, ... | | Authors: | Bates, D.L, Junttila, I.S, Creusot, R.J, Moraga, I, Lupardus, P, Fathman, C.G, Paul, W.E, Garcia, K.C. | | Deposit date: | 2011-01-12 | | Release date: | 2012-04-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.245 Å) | | Cite: | Redirecting cell-type specific cytokine responses with engineered interleukin-4 superkines.
Nat.Chem.Biol., 8, 2012
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6VDJ
 | | Crystal structure of ancestral apicomplexan lactate dehydrogenase with sulfate and NADH4. | | Descriptor: | 1,4,5,6-TETRAHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, SULFATE ION, lactate dehydrogenase | | Authors: | Theobald, D.L, Wirth, J.D, Classen, S, Perlmutter, N. | | Deposit date: | 2019-12-27 | | Release date: | 2020-01-29 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanism of Bifunctionality in an Ancestral Apicomplexan Malate/Lactate Dehydrogenase
To Be Published
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1DIN
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3PPM
 | | Crystal Structure of a Noncovalently Bound alpha-Ketoheterocycle Inhibitor (Phenhexyl/Oxadiazole/Pyridine) to a Humanized Variant of Fatty Acid Amide Hydrolase | | Descriptor: | 1-DODECANOL, 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, CHLORIDE ION, ... | | Authors: | Mileni, M, Han, G.W, Boger, D.L, Stevens, R.C. | | Deposit date: | 2010-11-24 | | Release date: | 2011-11-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Fluoride-mediated capture of a noncovalent bound state of a reversible covalent enzyme inhibitor: X-ray crystallographic analysis of an exceptionally potent alpha-ketoheterocycle inhibitor of fatty acid amide hydrolase.
J.Am.Chem.Soc., 133, 2011
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4PLY
 | | Crystal structure of ancestral apicomplexan malate dehydrogenase with malate. | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, PYRUVIC ACID, malate dehydrogenase | | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | | Deposit date: | 2014-05-19 | | Release date: | 2014-07-02 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases.
Elife, 3, 2014
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8C8P
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1K2F
 | | siah, Seven In Absentia Homolog | | Descriptor: | BETA-MERCAPTOETHANOL, ZINC ION, siah-1A protein | | Authors: | Polekhina, G, House, C.M, Traficante, N, Mackay, J.P, Relaix, F, Sassoon, D.A, Parker, M.W, Bowtell, D.D.L. | | Deposit date: | 2001-09-26 | | Release date: | 2001-12-28 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Siah ubiquitin ligase is structurally related to TRAF and modulates TNF-alpha signaling.
Nat.Struct.Biol., 9, 2002
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6W7D
 | | K2P2.1 (TREK-1), 10 mM K+ | | Descriptor: | CADMIUM ION, DODECANE, HEXADECANE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2020-03-19 | | Release date: | 2021-01-27 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions.
Sci Adv, 6, 2020
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4PLW
 | | Crystal structure of ancestral apicomplexan malate dehydrogenase with lactate. | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, PHOSPHATE ION, malate dehydrogenase | | Authors: | Boucher, J.I, Jacobowitz, J.R, Beckett, B.C, Classen, S, Theobald, D.L. | | Deposit date: | 2014-05-19 | | Release date: | 2014-07-02 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An atomic-resolution view of neofunctionalization in the evolution of apicomplexan lactate dehydrogenases.
Elife, 3, 2014
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6W82
 | | K2P2.1 (TREK-1), 50 mM K+ | | Descriptor: | CADMIUM ION, DECANE, DODECANE, ... | | Authors: | Lolicato, M, Minor, D.L. | | Deposit date: | 2020-03-20 | | Release date: | 2021-01-27 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | K 2P channel C-type gating involves asymmetric selectivity filter order-disorder transitions.
Sci Adv, 6, 2020
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