PDB: 92212 resultsInfo pagesStatus searchChemie searchBIRD

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4G5F	Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID Descriptor: (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ... Authors: Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. Deposit date: 2012-07-17 Release date: 2013-07-17 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.33 Å) Cite: Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
4NRG	Crystal Structure of a human Mms2/Ubc13 D118G mutant Descriptor: Ubiquitin-conjugating enzyme E2 N, Ubiquitin-conjugating enzyme E2 variant 2 Authors: Hodge, C.D, Edwards, R.A, Glover, J.N.M. Deposit date: 2013-11-26 Release date: 2014-12-10 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Stochastic gate dynamics regulate the catalytic activity of ubiquitination enzymes. J.Am.Chem.Soc., 136, 2014
4GK9	Crystal structure of Burkholderia oklahomensis agglutinin (BOA) bound to 3a,6a-mannopentaose Descriptor: IMIDAZOLE, SODIUM ION, agglutinin (BOA), ... Authors: Whitley, M.J, Furey, W, Gronenborn, A.M. Deposit date: 2012-08-10 Release date: 2013-05-08 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Burkholderia oklahomensis agglutinin is a canonical two-domain OAA-family lectin: structures, carbohydrate binding and anti-HIV activity. Febs J., 280, 2013
4DE5	Pantothenate synthetase in complex with fragment 6 Descriptor: (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ETHANOL, ... Authors: Silvestre, H.L. Deposit date: 2012-01-19 Release date: 2013-03-06 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
2OGB	Crystal structure of the C-terminal domain of mouse Nrdp1 Descriptor: GLYCEROL, RING finger protein 41, THIOCYANATE ION Authors: Bouyain, S, Leahy, D.J. Deposit date: 2007-01-05 Release date: 2007-01-16 Last modified: 2023-12-27 Method: X-RAY DIFFRACTION (1.95 Å) Cite: Structure-based mutagenesis of the substrate-recognition domain of Nrdp1/FLRF identifies the binding site for the receptor tyrosine kinase ErbB3. Protein Sci., 16, 2007
8OV6	Ternary structure of intramolecular bivalent glue degrader IBG1 bound to BRD4 and DCAF16:DDB1deltaBPB Descriptor: Bromodomain-containing protein 4, DDB1- and CUL4-associated factor 16, DDB1deltaBPB, ... Authors: Cowan, A.D, Sundaramoorthy, R, Nakasone, M.A, Ciulli, A. Deposit date: 2023-04-25 Release date: 2023-05-17 Last modified: 2024-03-13 Method: ELECTRON MICROSCOPY (3.77 Å) Cite: Targeted protein degradation via intramolecular bivalent glues. Nature, 627, 2024
2W6P	Crystal structure of Biotin carboxylase from E. coli in complex with 5-Methyl-6-phenyl-quinazoline-2,4-diamine Descriptor: 5-methyl-6-phenylquinazoline-2,4-diamine, ACETYL-COA CARBOXYLASE Authors: Mochalkin, I, Miller, J.R. Deposit date: 2008-12-18 Release date: 2009-05-19 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol., 4, 2009
5AVL	Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 32b Descriptor: 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha Authors: Matsui, Y, Hanzawa, H, Tamaki, K. Deposit date: 2015-06-17 Release date: 2015-08-26 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists Bioorg.Med.Chem.Lett., 25, 2015
2W6M	Crystal structure of Biotin carboxylase from E. coli in complex with amino-oxazole fragment series Descriptor: (2-AMINO-1,3-OXAZOL-5-YL)-(3-BROMOPHENYL)METHANONE, BIOTIN CARBOXYLASE, CHLORIDE ION Authors: Mochalkin, I, Miller, J.R. Deposit date: 2008-12-18 Release date: 2009-05-19 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (2 Å) Cite: Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol., 4, 2009
5AVI	Crystal structure of LXRalpha in complex with tert-butyl benzoate analog, compound 4 Descriptor: Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate Authors: Matsui, Y, Hanzawa, H, Tamaki, K. Deposit date: 2015-06-16 Release date: 2015-08-26 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (2.7 Å) Cite: Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists Bioorg.Med.Chem.Lett., 25, 2015
8AY3	X-RAY CRYSTAL STRUCTURE OF THE CsPYL1-iSB9-HAB1 TERNARY COMPLEX Descriptor: CHLORIDE ION, CsPYL1, GLYCEROL, ... Authors: Infantes, L, Albert, A. Deposit date: 2022-09-01 Release date: 2023-03-22 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structure-guided engineering of a receptor-agonist pair for inducible activation of the ABA adaptive response to drought. Sci Adv, 9, 2023
2W6N	Crystal structure of Biotin carboxylase from E. coli in complex with amino-oxazole fragment series Descriptor: 2-AMINO-N,N-BIS(PHENYLMETHYL)-1,3-OXAZOLE-5-CARBOXAMIDE, BIOTIN CARBOXYLASE, CHLORIDE ION Authors: Mochalkin, I, Miller, J.R. Deposit date: 2008-12-18 Release date: 2009-05-19 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.87 Å) Cite: Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol., 4, 2009
3HCU	Crystal structure of TRAF6 in complex with Ubc13 in the C2 space group Descriptor: TNF receptor-associated factor 6, Ubiquitin-conjugating enzyme E2 N, ZINC ION Authors: Yin, Q, Lin, S.-C, Lamothe, B, Lu, M, Lo, Y.-C, Hura, G, Zheng, L, Rich, R.L, Campos, A.D, Myszka, D.G, Lenardo, M.J, Darnay, B.G, Wu, H. Deposit date: 2009-05-06 Release date: 2009-05-26 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (2.6 Å) Cite: E2 interaction and dimerization in the crystal structure of TRAF6. Nat.Struct.Mol.Biol., 16, 2009
2VR1	Crystal structure of Biotin carboxylase from E. coli in complex with ATP analog, ADPCF2P. Descriptor: BIOTIN CARBOXYLASE, CHLORIDE ION, PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER Authors: Mochalkin, I, Waldrop, G.L. Deposit date: 2008-03-24 Release date: 2008-09-09 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Structural Evidence for Substrate-Induced Synergism and Half-Sites Reactivity in Biotin Carboxylase. Protein Sci., 17, 2008
5C4O	Identification of a Novel Allosteric Binding Site for RORgt Inhibitors Descriptor: 4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma, ... Authors: Parthasarathy, G, Soisson, S. Deposit date: 2015-06-18 Release date: 2015-12-16 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2.24 Å) Cite: Identification of an allosteric binding site for ROR gamma t inhibition. Nat Commun, 6, 2015
5C4T	Identification of a Novel Allosteric Binding Site for RORgt Inhibitors Descriptor: (1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid, GLYCEROL, Nuclear receptor ROR-gamma, ... Authors: Parthasarathy, G, Soisson, S. Deposit date: 2015-06-18 Release date: 2015-12-16 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.77 Å) Cite: Identification of an allosteric binding site for ROR gamma t inhibition. Nat Commun, 6, 2015
2W70	Crystal structure of Biotin carboxylase from E. coli in complex with the amino-thiazole-pyrimidine fragment Descriptor: 4-(2-amino-1,3-thiazol-4-yl)pyrimidin-2-amine, BIOTIN CARBOXYLASE, CHLORIDE ION Authors: Mochalkin, I, Miller, J.R. Deposit date: 2008-12-19 Release date: 2009-05-19 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.77 Å) Cite: Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol., 4, 2009
2W6Q	Crystal structure of Biotin carboxylase from E. coli in complex with the triazine-2,4-diamine fragment Descriptor: 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine, BIOTIN CARBOXYLASE, CHLORIDE ION Authors: Mochalkin, I, Miller, J.R. Deposit date: 2008-12-18 Release date: 2009-05-19 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (2.05 Å) Cite: Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol., 4, 2009
2W71	Crystal structure of Biotin carboxylase from E. coli in complex with the imidazole-pyrimidine inhibitor Descriptor: 4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine, BIOTIN CARBOXYLASE, CHLORIDE ION Authors: Mochalkin, I, Miller, J.R. Deposit date: 2008-12-19 Release date: 2009-05-19 Last modified: 2023-12-13 Method: X-RAY DIFFRACTION (1.99 Å) Cite: Discovery of Antibacterial Biotin Carboxylase Inhibitors by Virtual Screening and Fragment-Based Approaches. Acs Chem.Biol., 4, 2009
3H58	Myoglobin Cavity Mutant H64LV68N Met form Descriptor: Myoglobin, PROTOPORPHYRIN IX CONTAINING FE Authors: Soman, J, Olson, J.S. Deposit date: 2009-04-21 Release date: 2009-05-05 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Optical detection of disordered water within a protein cavity. J.Am.Chem.Soc., 131, 2009
4G5Y	Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in a ternary complex with ATP and N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE Descriptor: ADENOSINE-5'-TRIPHOSPHATE, ETHANOL, GLYCEROL, ... Authors: Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C. Deposit date: 2012-07-18 Release date: 2013-07-03 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
1KRJ	Engineering Calcium-binding site into Cytochrome c Peroxidase (CcP) Descriptor: Cytochrome c Peroxidase, POTASSIUM ION, PROTOPORPHYRIN IX CONTAINING FE Authors: Bonagura, C.A, Bhaskar, B, Sundaramoorthy, M, Poulos, T.L. Deposit date: 2002-01-09 Release date: 2002-01-23 Last modified: 2024-04-03 Method: X-RAY DIFFRACTION (2 Å) Cite: Conversion of an engineered potassium-binding site into a calcium-selective site in cytochrome c peroxidase. J.Biol.Chem., 274, 1999
7RIV	human PXR LBD bound to GSK001 Descriptor: Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2 Authors: Williams, S.P, Wisely, G.B, Ward, P. Deposit date: 2021-07-20 Release date: 2021-08-25 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
7RIO	human PXR LBD bound to GSK003 Descriptor: Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide Authors: Williams, S.P, Wisely, G.B, Ward, P. Deposit date: 2021-07-20 Release date: 2021-08-25 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.48 Å) Cite: Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction. Acs Med.Chem.Lett., 12, 2021
7RIU	human PXR LBD bound to GSK002 Descriptor: Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide Authors: Williams, S.P, Wisely, G.B, Ward, P. Deposit date: 2021-07-20 Release date: 2021-08-25 Last modified: 2023-10-18 Method: X-RAY DIFFRACTION (2.05 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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