8DGN
 
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8DGO
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8DGM
 | | 14-3-3 epsilon bound to phosphorylated PEAK1 (pT1165) peptide | | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein epsilon, Inactive tyrosine-protein kinase PEAK1 | | Authors: | Roy, M.J, Hardy, J.M, Lucet, I.S. | | Deposit date: | 2022-06-24 | | Release date: | 2023-06-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling.
Nat Commun, 14, 2023
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8DGP
 | | 14-3-3 epsilon bound to phosphorylated PEAK3 (pS69) peptide | | Descriptor: | 1,2-ETHANEDIOL, 14-3-3 protein epsilon, Phosphorylated PEAK3 (pS69) peptide, ... | | Authors: | Roy, M.J, Hardy, J.M, Lucet, I.S. | | Deposit date: | 2022-06-24 | | Release date: | 2023-06-07 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural mapping of PEAK pseudokinase interactions identifies 14-3-3 as a molecular switch for PEAK3 signaling.
Nat Commun, 14, 2023
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6HAY
 | | Crystal structure of PROTAC 1 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[2-[2-[2-[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A. | | Deposit date: | 2018-08-09 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
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6HAX
 | | Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A. | | Deposit date: | 2018-08-09 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
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6HR2
 | | Crystal structure of PROTAC 2 in complex with the bromodomain of human SMARCA4 and pVHL:ElonginC:ElonginB | | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[2-[4-[[4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]methyl]phenyl]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Roy, M, Bader, G, Diers, E, Trainor, N, Farnaby, W, Ciulli, A. | | Deposit date: | 2018-09-26 | | Release date: | 2019-06-12 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
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6JQY
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7Z6L
 | | Crystal structure of PROTAC 5 in complex with the bromodomain of human SMARCA2 and pVHL:ElonginC:ElonginB | | Descriptor: | (2~{S},4~{R})-~{N}-[[2-[3-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide, Elongin-B, Elongin-C, ... | | Authors: | Roy, M.J, Bader, G, Farnaby, W, Ciulli, A. | | Deposit date: | 2022-03-12 | | Release date: | 2022-09-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | A selective and orally bioavailable VHL-recruiting PROTAC achieves SMARCA2 degradation in vivo.
Nat Commun, 13, 2022
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6UVC
 | | Crystal structure of BCL-XL bound to compound 8: (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Descriptor: | (R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVE
 | | Crystal structure of BCL-XL bound to compound 7: (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid | | Descriptor: | (R)-3-(Benzylthio)-2-(3-(4-chloro-[1,1':2',1'':3'',1'''-quaterphenyl]-4'''-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1 | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVD
 | | Crystal structure of BCL-XL bound to compound 2: (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid | | Descriptor: | (2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Birkinshaw, R, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVH
 | | Crystal structure of BCL-XL bound to compound 15: (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | Descriptor: | (R)-2-(3-(2-((4'-Chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVF
 | | Crystal structure of BCL-XL bound to compound 12: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid | | Descriptor: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-((cyclohexylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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6UVG
 | | Crystal structure of BCL-XL bound to compound 13: (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid | | Descriptor: | (R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid, 1,2-ETHANEDIOL, Bcl-2-like protein 1, ... | | Authors: | Roy, M.J, Lessene, G, Czabotar, P.E. | | Deposit date: | 2019-11-02 | | Release date: | 2021-05-05 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-Guided Development of Potent Benzoylurea Inhibitors of BCL-X L and BCL-2.
J.Med.Chem., 64, 2021
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4C52
 | | Crystal structure of Bcl-xL in complex with benzoylurea compound (39b) | | Descriptor: | (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2013-09-10 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.049 Å) | | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
J.Med.Chem., 57, 2014
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4C5D
 | | Crystal structure of Bcl-xL in complex with benzoylurea compound (42) | | Descriptor: | (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID, 1,2-ETHANEDIOL, BCL-2-LIKE PROTEIN 1, ... | | Authors: | Roy, M.J, Brady, R.M, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2013-09-11 | | Release date: | 2014-02-05 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | De-Novo Designed Library of Benzoylureas as Inhibitors of Bcl-Xl: Synthesis, Structural and Biochemical Characterization.
J.Med.Chem., 57, 2014
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1DX7
 | | Light-harvesting complex 1 beta subunit from Rhodobacter sphaeroides | | Descriptor: | Light harvesting 1 b(B850b) polypeptide | | Authors: | Conroy, M.J, Westerhuis, W, Parkes-Loach, P.S, Loach, P.A, Hunter, C.N, Williamson, M.P. | | Deposit date: | 1999-12-21 | | Release date: | 2000-04-18 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | The Solution Structure of Rhodobacter Sphaeroides Lh1 B Reveals Two Helical Domains Separated by a Flexible Region: Structural Consequences for the Lh1 Complex
J.Mol.Biol., 298, 2000
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2NUU
 | | Regulating the Escherichia coli ammonia channel: the crystal structure of the AmtB-GlnK complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Ammonia channel, Nitrogen regulatory protein P-II 2 | | Authors: | Conroy, M.J, Durand, A, Lupo, D, Li, X.-D, Bullough, P.A, Winkler, F.K, Merrick, M. | | Deposit date: | 2006-11-09 | | Release date: | 2006-11-21 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The crystal structure of the Escherichia coli AmtB-GlnK complex reveals how GlnK regulates the ammonia channel
Proc.Natl.Acad.Sci.Usa, 104, 2007
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2MUG
 | | Protective cellular immunity against P. falciparum malaria merozoite is associated with a different P7 and P8 residue orientation in the MHC-peptide-TCR complex | | Descriptor: | Serine-repeat antigen protein | | Authors: | Patarroyo, M, Salazar, L, Cifuentes, G, Lozano, J, Delgado, G, Rivera, Z, Rosas, J, Vargas, L. | | Deposit date: | 2014-09-09 | | Release date: | 2014-10-01 | | Last modified: | 2024-10-16 | | Method: | SOLUTION NMR | | Cite: | Protective cellular immunity against P. falciparum malaria merozoites is associated with a different P7 and P8 residue orientation in the MHC-peptide-TCR complex.
Biochimie, 88, 2006
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2QH7
 | | MitoNEET is a uniquely folded 2Fe-2S outer mitochondrial membrane protein stabilized by pioglitazone | | Descriptor: | FE2/S2 (INORGANIC) CLUSTER, Zinc finger CDGSH-type domain 1 | | Authors: | Paddock, M.L, Wiley, S.E, Axelrod, H.L, Cohen, A.E, Roy, M, Abresch, E.C, Capraro, D, Murphy, A.N, Nechushtai, R, Dixon, J.E, Jennings, P.A. | | Deposit date: | 2007-06-30 | | Release date: | 2007-08-21 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | MitoNEET is a uniquely folded 2Fe 2S outer mitochondrial membrane protein stabilized by pioglitazone.
Proc.Natl.Acad.Sci.Usa, 104, 2007
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6HAZ
 | | Crystal structure of the bromodomain of human SMARCA2 in complex with SMARCA-BD ligand | | Descriptor: | 2-(6-azanyl-5-piperazin-4-ium-1-yl-pyridazin-3-yl)phenol, Probable global transcription activator SNF2L2, ZINC ION | | Authors: | Bader, G, Steurer, S, Weiss-Puxbaum, A, Zoephel, A, Roy, M, Ciulli, A. | | Deposit date: | 2018-08-09 | | Release date: | 2019-06-12 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | BAF complex vulnerabilities in cancer demonstrated via structure-based PROTAC design.
Nat.Chem.Biol., 15, 2019
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1L6E
 | | Solution structure of the docking and dimerization domain of protein kinase A II-alpha (RIIalpha D/D). Alternatively called the N-terminal dimerization domain of the regulatory subunit of protein kinase A. | | Descriptor: | cAMP-dependent protein kinase Type II-alpha regulatory chain | | Authors: | Morikis, D, Roy, M, Newlon, M.G, Scott, J.D, Jennings, P.A. | | Deposit date: | 2002-03-08 | | Release date: | 2002-04-03 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Electrostatic properties of the structure of the docking and dimerization domain of protein kinase A IIalpha
Eur.J.Biochem., 269, 2002
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3EW0
 | | The novel 2Fe-2S outer mitochondrial protein mitoNEET displays conformational flexibility in its N-terminal cytoplasmic tethering domain | | Descriptor: | CDGSH iron sulfur domain-containing protein 1, FE2/S2 (INORGANIC) CLUSTER | | Authors: | Conlan, A.R, Paddock, M.L, Wiley, S, Axelrod, H.L, Cohen, A.E, Abresch, E.C, Roy, M, Nechushtai, R, Jennings, P.A. | | Deposit date: | 2008-10-13 | | Release date: | 2009-07-07 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | The novel 2Fe-2S outer mitochondrial protein mitoNEET displays conformational flexibility in its N-terminal cytoplasmic tethering domain.
Acta Crystallogr.,Sect.F, 65, 2009
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2DRN
 | | Docking and dimerization domain (D/D) of the Type II-alpha regulatory subunity of protein kinase A (PKA) in complex with a peptide from an A-kinase anchoring protein | | Descriptor: | 24-residues peptide from an a-kinase anchoring protein, cAMP-dependent protein kinase type II-alpha regulatory subunit | | Authors: | Newlon, M.G, Roy, M, Morikis, D, Hausken, Z.E, Coghlan, V, Scott, J.D, Jennings, P.A. | | Deposit date: | 2006-06-11 | | Release date: | 2006-08-29 | | Last modified: | 2024-05-29 | | Method: | SOLUTION NMR | | Cite: | A novel mechanism of PKA anchoring revealed by solution structures of anchoring complexes.
Embo J., 20, 2001
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