PDB: 66478 resultsInfo pagesStatus searchChemie searchBIRD

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4F0M	UNACTIVATED RUBISCO with MAGNESIUM AND A WATER MOLECULE BOUND Descriptor: CHLORIDE ION, GLYCEROL, MAGNESIUM ION, ... Authors: Stec, B. Deposit date: 2012-05-04 Release date: 2012-11-14 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.25 Å) Cite: Structural mechanism of RuBisCO activation by carbamylation of the active site lysine. Proc.Natl.Acad.Sci.USA, 109, 2012
6NKS	Ternary complex crystal structure of K289M variant of DNA polymerase Beta with beta-gamma CHF analog of dGTP Descriptor: 2'-DEOXY-5'-O-[(R)-{[(R)-[(R)-FLUORO(PHOSPHONO)METHYL](HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]GUANOSINE, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*CP*CP*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... Authors: Batra, V.K, Wilson, S.H. Deposit date: 2019-01-07 Release date: 2020-01-08 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (2.349 Å) Cite: Revealing an Internal Stabilization Deficiency in the DNA Polymerase beta K289M Cancer Variant through the Combined Use of Chemical Biology and X-ray Crystallography. Biochemistry, 59, 2020
6NKW	Ternary complex crystal structure of DNA polymerase Beta with "hot-spot sequence" with beta-gamma-methylene dGTP Descriptor: 2'-DEOXY-5'-O-(HYDROXY{[HYDROXY(PHOSPHONOMETHYL)PHOSPHORYL]OXY}PHOSPHORYL)GUANOSINE, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*AP*CP*AP*AP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... Authors: Batra, V.K, Wilson, S.H. Deposit date: 2019-01-07 Release date: 2020-01-08 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.98 Å) Cite: Revealing an Internal Stabilization Deficiency in the DNA Polymerase beta K289M Cancer Variant through the Combined Use of Chemical Biology and X-ray Crystallography. Biochemistry, 59, 2020
6NL0	Ternary complex crystal structure of K289M variant of DNA polymerase Beta with "hot-spot sequence" with beta-gamma CF2 analogue of dGTP Descriptor: 2'-DEOXY-5'-O-[({[DIFLUORO(PHOSPHONO)METHYL](HYDROXY)PHOSPHORYL}OXY)(HYDROXY)PHOSPHORYL]GUANOSINE, CHLORIDE ION, DNA (5'-D(*CP*CP*GP*AP*AP*CP*AP*AP*GP*CP*AP*TP*CP*AP*GP*C)-3'), ... Authors: Batra, V.K, Wilson, S.H. Deposit date: 2019-01-07 Release date: 2020-01-08 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.97 Å) Cite: Revealing an Internal Stabilization Deficiency in the DNA Polymerase beta K289M Cancer Variant through the Combined Use of Chemical Biology and X-ray Crystallography. Biochemistry, 59, 2020
4DHO	Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening Descriptor: (2-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 protein sigma, CHLORIDE ION, ... Authors: Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. Deposit date: 2012-01-30 Release date: 2013-07-31 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.7 Å) Cite: Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
4DHU	Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening Descriptor: (2-{2-[(2,3-dichlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 PROTEIN SIGMA, CHLORIDE ION, ... Authors: Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. Deposit date: 2012-01-30 Release date: 2013-07-31 Last modified: 2013-09-04 Method: X-RAY DIFFRACTION (1.67 Å) Cite: Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
4DT8	Crystal Structure of Aminoglycoside-2''-Phosphotransferase Type IVa in Complex with Adenosine Descriptor: ADENOSINE, APH(2'')-Id, CHLORIDE ION Authors: Shi, K, Berghuis, A.M. Deposit date: 2012-02-20 Release date: 2012-03-07 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Structural Basis for Dual Nucleotide Selectivity of Aminoglycoside 2''-Phosphotransferase IVa Provides Insight on Determinants of Nucleotide Specificity of Aminoglycoside Kinases. J.Biol.Chem., 287, 2012
4I41	Crystal Structure of human Ser/Thr kinase Pim1 in complex with mitoxantrone Descriptor: 1,4-DIHYDROXY-5,8-BIS({2-[(2-HYDROXYETHYL)AMINO]ETHYL}AMINO)-9,10-ANTHRACENEDIONE, Serine/threonine-protein kinase pim-1 Authors: Zhang, W, Wan, X, Xie, Y, Huang, N. Deposit date: 2012-11-27 Release date: 2013-12-11 Last modified: 2019-07-17 Method: X-RAY DIFFRACTION (2.7 Å) Cite: A new target for an old drug: identifying mitoxantrone as a nanomolar inhibitor of PIM1 kinase via kinome-wide selectivity modeling. J. Med. Chem., 56, 2013
4DF3	Crystal Structure of Aeropyrum pernix fibrillarin in complex with natively bound S-adenosyl-L-methionine at 1.7A Descriptor: Fibrillarin-like rRNA/tRNA 2'-O-methyltransferase, S-ADENOSYLMETHIONINE Authors: de Silva, U. Deposit date: 2012-01-22 Release date: 2012-08-08 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (1.73 Å) Cite: Structure of Aeropyrum pernix fibrillarin in complex with natively bound S-adenosyl-L-methionine at 1.7 A resolution. Acta Crystallogr.,Sect.F, 68, 2012
4DHQ	Small-molecule inhibitors of 14-3-3 protein-protein interactions from virtual screening Descriptor: (2-{2-[(3-chlorophenyl)amino]-2-oxoethoxy}phenyl)phosphonic acid, 14-3-3 protein sigma, CHLORIDE ION, ... Authors: Thiel, P, Roeglin, L, Kohlbacher, O, Ottmann, C. Deposit date: 2012-01-30 Release date: 2013-07-31 Last modified: 2013-09-04 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Virtual screening and experimental validation reveal novel small-molecule inhibitors of 14-3-3 protein-protein interactions. Chem.Commun.(Camb.), 49, 2013
4I0G	Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors Descriptor: 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION Authors: Yao, N, Brecht, E. Deposit date: 2012-11-16 Release date: 2013-03-06 Last modified: 2013-04-24 Method: X-RAY DIFFRACTION (1.78 Å) Cite: Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
4DTA	Crystal Structure of F95M Aminoglycoside-2''-Phosphotransferase Type IVa in Complex with Adenosine Descriptor: ADENOSINE, APH(2'')-Id Authors: Shi, K, Berghuis, A.M. Deposit date: 2012-02-20 Release date: 2012-03-07 Last modified: 2024-02-28 Method: X-RAY DIFFRACTION (2.35 Å) Cite: Structural Basis for Dual Nucleotide Selectivity of Aminoglycoside 2''-Phosphotransferase IVa Provides Insight on Determinants of Nucleotide Specificity of Aminoglycoside Kinases. J.Biol.Chem., 287, 2012
4HZT	Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates Descriptor: 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION Authors: Yao, N, Brecht, E. Deposit date: 2012-11-15 Release date: 2013-03-06 Last modified: 2013-04-24 Method: X-RAY DIFFRACTION (1.8 Å) Cite: Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
4BXO	Architecture and DNA recognition elements of the Fanconi anemia FANCM- FAAP24 complex Descriptor: 5'-D(*GP*AP*TP*GP*AP*TP*GP*CP*TP*GP*CP)-3', 5'-D(*TP*CP*AP*GP*CP*AP*TP*CP*AP*TP*CP)-3', CALCIUM ION, ... Authors: Coulthard, R, Deans, A, Swuec, P, Bowles, M, Purkiss, A, Costa, A, West, S, McDonald, N. Deposit date: 2013-07-15 Release date: 2013-08-28 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Architecture and DNA Recognition Elements of the Fanconi Anemia Fancm-Faap24 Complex. Structure, 21, 2013
4I1C	Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors Descriptor: BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION Authors: Lougheed, J.C, Brecht, E, Yao, N.H. Deposit date: 2012-11-20 Release date: 2013-03-06 Last modified: 2013-07-03 Method: X-RAY DIFFRACTION (2 Å) Cite: Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
6N2R	Binary complex crystal structure of DNA polymerase Beta with 5-carboxy-dC (5-caC) at the templating position Descriptor: DNA (5'-D(*CP*CP*GP*AP*CP*(1CC)P*GP*CP*GP*CP*AP*TP*CP*AP*GP*C)-3'), DNA (5'-D(*GP*CP*TP*GP*AP*TP*GP*CP*GP*C)-3'), DNA (5'-D(P*GP*TP*CP*GP*G)-3'), ... Authors: Batra, V.K, Wilson, S.H. Deposit date: 2018-11-14 Release date: 2019-04-03 Last modified: 2023-10-11 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Molecular basis for the faithful replication of 5-methylcytosine and its oxidized forms by DNA polymerase beta. J.Biol.Chem., 294, 2019
4J1L	Mutant Endotoxin TeNT Descriptor: Tetanus toxin, ZINC ION Authors: Guo, J, Pan, X, Zhao, Y, Chen, S. Deposit date: 2013-02-01 Release date: 2014-02-05 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Engineering Clostridia Neurotoxins with elevated catalytic activity Toxicon, 74, 2013
4J48	Crystal structure of XIAP-BIR2 domain with AMRV bound Descriptor: E3 ubiquitin-protein ligase XIAP, GLYCEROL, PEPTIDE (ALA-MET-ARG-VAL), ... Authors: Gosu, R. Deposit date: 2013-02-06 Release date: 2013-09-25 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.1 Å) Cite: The structure of XIAP BIR2: understanding the selectivity of the BIR domains. Acta Crystallogr.,Sect.D, 69, 2013
3TR0	Structure of guanylate kinase (gmk) from Coxiella burnetii Descriptor: GUANOSINE-5'-MONOPHOSPHATE, Guanylate kinase, SULFATE ION Authors: Cheung, J, Franklin, M, Rudolph, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J. Deposit date: 2011-09-09 Release date: 2011-09-21 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (1.851 Å) Cite: Structural genomics for drug design against the pathogen Coxiella burnetii. Proteins, 83, 2015
4IUW	Crystal structure of PEPO from Lactobacillus rhamnosis HN001 (DR20) Descriptor: CARBONATE ION, CITRIC ACID, Neutral endopeptidase, ... Authors: Anderson, B.F, Knapp, K.M, Holland, R, Norris, G.E, Christensson, C, Bratt, H, Collins, L.J, Coolbear, T, Lubbers, M.W, Toole, P.W.O, Reid, J.R, Jameson, G.B. Deposit date: 2013-01-21 Release date: 2013-03-20 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (1.85 Å) Cite: Crystal structure of PEPO from Lactobacillus rhamnosis HN001 (DR20) TO BE PUBLISHED
6NXB	ECAII IN COMPLEX WITH CITRATE AT PH 7 Descriptor: CITRIC ACID, GLYCEROL, L-asparaginase 2 Authors: Lubkowski, J, Wlodawer, A. Deposit date: 2019-02-08 Release date: 2019-08-07 Last modified: 2019-11-20 Method: X-RAY DIFFRACTION (1.75 Å) Cite: Opportunistic complexes of E. coli L-asparaginases with citrate anions. Sci Rep, 9, 2019
3TQU	Structure of a HAM1 protein from Coxiella burnetii Descriptor: 1,2-ETHANEDIOL, CALCIUM ION, Non-canonical purine NTP pyrophosphatase Authors: Cheung, J, Franklin, M.C, Rudolph, M, Cassidy, M, Gary, E, Burshteyn, F, Love, J. Deposit date: 2011-09-09 Release date: 2011-09-21 Last modified: 2023-12-06 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Structural genomics for drug design against the pathogen Coxiella burnetii. Proteins, 83, 2015
6NX6	ECAII(D90T,K162T) MUTANT IN COMPLEX WITH CITRATE AT PH 5 Descriptor: ACETIC ACID, CITRIC ACID, L-asparaginase 2 Authors: Lubkowski, J, Wlodawer, A. Deposit date: 2019-02-08 Release date: 2019-08-07 Last modified: 2020-08-19 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Opportunistic complexes of E. coli L-asparaginases with citrate anions. Sci Rep, 9, 2019
3U7A	AL-09 Y32F Y96F Descriptor: Amyloidogenic immunoglobulin light chain protein AL-09 Y32F Y96F, variable domain Authors: DiCostanzo, A.C, Thompson, J.R, Ramirez-Alvarado, M. Deposit date: 2011-10-13 Release date: 2012-07-04 Method: X-RAY DIFFRACTION (2 Å) Cite: Tyrosine Residues mediate crucial interactions in amyloid formation for immunoglobulin light chains To be Published
4J4O	Crystal structure of FK506 binding domain of plasmodium VIVAX FKBP35 in complex with D44 Descriptor: 70 kDa peptidylprolyl isomerase, putative, GLYCEROL, ... Authors: Sreekanth, R, Harikishore, A, Yoon, H.S. Deposit date: 2013-02-07 Release date: 2013-09-11 Last modified: 2023-11-08 Method: X-RAY DIFFRACTION (1.73 Å) Cite: Small molecule Plasmodium FKBP35 inhibitor as a potential antimalaria agent. Sci Rep, 3, 2013

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