8PFO
 
 | | Crystal structure of WRN helicase domain in complex with HRO761 | | Descriptor: | Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN, ZINC ION, ~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide | | Authors: | Scheufler, C, Meyer, M, Moebitz, H. | | Deposit date: | 2023-06-16 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of WRN inhibitor HRO761 with synthetic lethality in MSI cancers.
Nature, 629, 2024
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8B8X
 | | Crystal structure of PPARG and NCOR2 with SR10221, an inverse agonist | | Descriptor: | (2S)-2-{5-[(5-{[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl}-2,3-dimethyl-1H-indol-1-yl)methyl]-2-chlorophenoxy}propanoic acid, 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 (1.78 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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8B92
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound SI-2) | | Descriptor: | 4-chloranyl-6-fluoranyl-~{N}3-[2-fluoranyl-4-(oxetan-3-yl)phenyl]-~{N}1-[(2-methoxyphenyl)methyl]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 (1.66 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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8B93
 | | Crystal structure of PPARG and NCOR2 with an inverse agonist (compound 15b) | | Descriptor: | 4-chloranyl-6-fluoranyl-~{N}1-[[4-fluoranyl-2-(2-methoxyethoxymethyl)phenyl]methyl]-~{N}3-[2-methyl-4-(trifluoromethyl)phenyl]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 (2.21 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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8B95
 | | Crystal structure of PPARG and NCOR2 with BAY-9683, an inverse agonist | | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}1-[[3,4-bis(fluoranyl)phenyl]methyl]-4-chloranyl-6-fluoranyl-~{N}3-(3-methyl-5-morpholin-4-yl-pyridin-2-yl)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 (1.72 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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8B94
 | | Crystal structure of PPARG and NCOR2 with BAY-5516, an inverse agonist | | Descriptor: | Nuclear receptor corepressor 2, Peroxisome proliferator-activated receptor gamma, ~{N}3-[4-[bis(fluoranyl)methoxy]-2-methyl-phenyl]-4-chloranyl-6-fluoranyl-~{N}1-[(4-fluorophenyl)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 (1.55 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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8B8Y
 | | Crystal structure of PPARG 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: | Holton, S.J, 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 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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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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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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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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1ZWD
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1ZWE
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1ZWB
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5V7J
 | | Crystal Structure at 3.7 A Resolution of Glycosylated HIV-1 Clade A BG505 SOSIP.664 Prefusion Env Trimer with Four Glycans (N197, N276, N362, and N462) removed in Complex with Neutralizing Antibodies 3H+109L and 35O22. | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody 35O22 Fab heavy chain, ... | | Authors: | Stewart-Jones, G.B.E, Zhou, T, Kwong, P.D. | | Deposit date: | 2017-03-20 | | Release date: | 2017-06-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.907 Å) | | Cite: | Quantification of the Impact of the HIV-1-Glycan Shield on Antibody Elicitation.
Cell Rep, 19, 2017
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5NQE
 | | Human PARP14 (ARTD8), catalytic fragment in complex with an N-aryl piperazine inhibitor | | Descriptor: | 3-[[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxidanylidene-butanoyl]amino]benzamide, Poly [ADP-ribose] polymerase 14 | | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | | Deposit date: | 2017-04-20 | | Release date: | 2017-05-24 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Design and synthesis of potent inhibitors of the mono(ADP-ribosyl)transferase, PARP14.
Bioorg. Med. Chem. Lett., 27, 2017
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2ORP
 | | Murine inducible nitric oxide synthase oxygenase domain (delta 114) 2-[4-(2-Imidazol-1-yl-6-methyl-pyrimidin-4-yl)-1-isobutyryl-piperazin-2-yl]-N-[2-(4-methoxy-phenyl)-ethyl]-acetamide complex | | Descriptor: | 2-{(2R)-4-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-1-ISOBUTYRYLPIPERAZIN-2-YL}-N-[2-(4-METHOXYPHENYL)ETHYL]ACETAMIDE, PROTOPORPHYRIN IX CONTAINING FE, nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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2ORR
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-pyrimidine Complex | | Descriptor: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PYRIMIDINE, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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2ORT
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (Delta 114) 1-Benzo[1,3]dioxol-5-ylmethyl-3S-(4-imidazol-1-yl-phenoxy)-piperidine Complex | | Descriptor: | (3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-3-[4-(1H-IMIDAZOL-1-YL)PHENOXY]PIPERIDINE, Nitric oxide synthase, inducible, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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2ORO
 | | Murine inducible nitric oxide synthase oxygenase domain (delta 114) (r)-1-(2-imidazol-1-yl-6-methyl-pyrimidin-4-yl)-pyrrolidine-2-carboxylic acid (2-benzo[1,3]dioxol-5-yl-ethyl)-amide complex | | Descriptor: | N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE, PROTOPORPHYRIN IX CONTAINING FE, SULFITE ION, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-10 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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2ORS
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(Benzo[1,3]dioxol-5-yloxy)-2-(4-imidazol-1-yl-phenoxy)-6-methyl-pyrimidine Complex | | Descriptor: | 1,2-ETHANEDIOL, 4-(1,3-BENZODIOXOL-5-YLOXY)-2-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-6-METHYLPYRIMIDINE, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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2ORQ
 | | Murine Inducible Nitric Oxide Synthase Oxygenase Domain (DELTA 114) 4-(imidazol-1-yl)phenol and piperonylamine Complex | | Descriptor: | 1-(1,3-BENZODIOXOL-5-YL)METHANAMINE, 4-(1H-IMIDAZOL-1-YL)PHENOL, Nitric oxide synthase, ... | | Authors: | Adler, M, Whitlow, M. | | Deposit date: | 2007-02-04 | | Release date: | 2007-04-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Activity of 2-Imidazol-1-ylpyrimidine Derived Inducible Nitric Oxide Synthase Dimerization Inhibitors
J.Med.Chem., 50, 2007
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6P8I
 | | N-terminal 5 domains of IGFIIR | | Descriptor: | Cation-independent mannose-6-phosphate receptor, alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | Authors: | Olson, L.J, Dahms, N.M, Kim, J.-J.P. | | Deposit date: | 2019-06-07 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Allosteric regulation of lysosomal enzyme recognition by the cation-independent mannose 6-phosphate receptor.
Commun Biol, 3, 2020
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8EQ6
 | | PD1 signaling receptor bound to FAB Complex | | Descriptor: | Antibody FAB heavy chain, Antibody FAB light chain, Programmed cell death protein 1 | | Authors: | Bjorkelid, C, Paluch, C, Robertson, N.J. | | Deposit date: | 2022-10-07 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Antibody agonists trigger immune receptor signaling through local exclusion of receptor-type protein tyrosine phosphatases.
Immunity, 57, 2024
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7LRD
 | | Cryo-EM of the SLFN12-PDE3A complex: Consensus subset model | | Descriptor: | (4~{R})-3-[4-(diethylamino)-3-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]-4-methyl-4,5-dihydro-1~{H}-pyridazin-6-one, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Fuller, J.R, Garvie, C.W, Lemke, C.T. | | Deposit date: | 2021-02-16 | | Release date: | 2021-06-09 | | Last modified: | 2024-03-06 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Structure of PDE3A-SLFN12 complex reveals requirements for activation of SLFN12 RNase.
Nat Commun, 12, 2021
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