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1HJS	Structure of two fungal beta-1,4-galactanases: searching for the basis for temperature and pH optimum. Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, BETA-1,4-GALACTANASE, ... Authors: Le Nours, J, Ryttersgaard, C, Lo Leggio, L, Ostergaard, P.R, Borchert, T.V, Christensen, L.L.H, Larsen, S. Deposit date: 2003-02-27 Release date: 2003-06-02 Last modified: 2024-10-23 Method: X-RAY DIFFRACTION (1.87 Å) Cite: Structure of Two Fungal Beta-1,4-Galactanases: Searching for the Basis for Temperature and Ph Optimum Protein Sci., 12, 2003
3N3I	Crystal Structure of G48V/C95F tethered HIV-1 Protease/Saquinavir complex Descriptor: (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Protease Authors: Prashar, V, Bihani, S.C, Das, A, Rao, D.R, Hosur, M.V. Deposit date: 2010-05-20 Release date: 2010-06-09 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (2.501 Å) Cite: Insights into the mechanism of drug resistance: X-ray structure analysis of G48V/C95F tethered HIV-1 protease dimer/saquinavir complex Biochem.Biophys.Res.Commun., 396, 2010
4FLG	HIV-1 protease mutant I47V complexed with reaction intermediate Descriptor: CHLORIDE ION, GLUTAMIC ACID, GLYCEROL, ... Authors: Yu, X, Shen, C.H, Weber, I.T. Deposit date: 2012-06-14 Release date: 2012-10-17 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.31 Å) Cite: Capturing the Reaction Pathway in Near-Atomic-Resolution Crystal Structures of HIV-1 Protease. Biochemistry, 51, 2012
1HIH	COMPARATIVE ANALYSIS OF THE X-RAY STRUCTURES OF HIV-1 AND HIV-2 PROTEASES IN COMPLEX WITH CGP 53820, A NOVEL PSEUDOSYMMETRIC INHIBITOR Descriptor: ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHOH]CH2-BENZYL-VAL-NH-ACETYL, BETA-MERCAPTOETHANOL, HIV-1 PROTEASE Authors: Priestle, J.P, Gruetter, M.G. Deposit date: 1995-03-31 Release date: 1995-07-10 Last modified: 2025-03-26 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Comparative analysis of the X-ray structures of HIV-1 and HIV-2 proteases in complex with CGP 53820, a novel pseudosymmetric inhibitor. Structure, 3, 1995
4TPM	Crystal structure of 2-(3-alkoxy-1-azetidinyl) quinolines as PDE10A Inhibitors Descriptor: GLYCEROL, SULFATE ION, ZINC ION, ... Authors: Chmait, S. Deposit date: 2014-06-08 Release date: 2014-12-17 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.77 Å) Cite: Synthesis and preliminary biological evaluation of potent and selective 2-(3-alkoxy-1-azetidinyl) quinolines as novel PDE10A inhibitors with improved solubility. Bioorg.Med.Chem., 22, 2014
1HJU	Structure of two fungal beta-1,4-galactanases: searching for the basis for temperature and pH optimum. Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-1,4-GALACTANASE, ... Authors: Le Nours, J, Ryttersgaard, C, Lo Leggio, L, Ostergaard, P.R, Borchert, T.V, Christensen, L.L.H, Larsen, S. Deposit date: 2003-02-27 Release date: 2003-06-02 Last modified: 2024-11-13 Method: X-RAY DIFFRACTION (2.15 Å) Cite: Structure of Two Fungal Beta-1,4-Galactanases: Searching for the Basis for Temperature and Ph Optimum Protein Sci., 12, 2003
1HPS	RATIONAL DESIGN, SYNTHESIS AND CRYSTALLOGRAPHIC ANALYSIS OF A HYDROXYETHYLENE-BASED HIV-1 PROTEASE INHIBITOR CONTAINING A HETEROCYCLIC P1'-P2' AMIDE BOND ISOSTERE Descriptor: 2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLOXYCARBONYL)-L-VALYL]AMINO-3-PHENYLPENTYL]-4(5)-(2-METHYLPROPIONYL)IMIDAZOLE, HIV-1 PROTEASE Authors: Abdel-Meguid, S, Zhao, B. Deposit date: 1994-05-24 Release date: 1994-08-31 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Rational design, synthesis, and crystallographic analysis of a hydroxyethylene-based HIV-1 protease inhibitor containing a heterocyclic P1'--P2' amide bond isostere. J.Med.Chem., 37, 1994
1Z5M	Crystal Structure Of N1-[3-[[5-bromo-2-[[3-[(1-pyrrolidinylcarbonyl)amino]phenyl]amino]-4-pyrimidinyl]amino]propyl]-2,2-dimethylpropanediamide Complexed with Human PDK1 Descriptor: 3-phosphoinositide dependent protein kinase-1, CHLORIDE ION, GLYCEROL, ... Authors: Whitlow, M, Adler, M. Deposit date: 2005-03-18 Release date: 2005-04-19 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.17 Å) Cite: Novel small molecule inhibitors of 3-phosphoinositide-dependent kinase-1. J.Biol.Chem., 280, 2005
4O44	Crystal Structure of HIV-1 Reverse Transcriptase in complex with 4-((4-(mesitylamino)-6-(3-morpholinopropoxy)-1,3,5-triazin-2-yl)amino)benzonitrile (JLJ529), a non-nucleoside inhibitor Descriptor: 4-({4-[3-(morpholin-4-yl)propoxy]-6-[(2,4,6-trimethylphenyl)amino]-1,3,5-triazin-2-yl}amino)benzonitrile, HIV-1 reverse transcriptase, p51 subunit, ... Authors: Mislak, A.C, Frey, K.M, Anderson, K.S. Deposit date: 2013-12-18 Release date: 2014-05-21 Last modified: 2023-09-20 Method: X-RAY DIFFRACTION (2.889 Å) Cite: A mechanistic and structural investigation of modified derivatives of the diaryltriazine class of NNRTIs targeting HIV-1 reverse transcriptase. Biochim.Biophys.Acta, 1840, 2014
3T19	Crystal structure of HIV-1 reverse transcriptase (wild type) in complex with inhibitor M05 Descriptor: 1-(2,5-dichloro-3-{[5-chloro-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1H-benzotriazol-4-yl]oxy}phenyl)methanamine, Reverse Transcriptase Authors: Yan, Y, Reid, J. Deposit date: 2011-07-21 Release date: 2011-10-26 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.6 Å) Cite: Design and synthesis of conformationally constrained inhibitors of non-nucleoside reverse transcriptase. J.Med.Chem., 54, 2011
1M4W	Thermophilic b-1,4-xylanase from Nonomuraea flexuosa Descriptor: ACETATE ION, GLYCEROL, alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... Authors: Hakulinen, N, Turunen, O, Janis, J, Leisola, M, Rouvinen, J. Deposit date: 2002-07-05 Release date: 2003-07-08 Last modified: 2024-10-30 Method: X-RAY DIFFRACTION (2.1 Å) Cite: Three-dimensional structures of thermophilic beta-1,4-xylanases from Chaetomium thermophilum and Nonomuraea flexuosa. Comparison of twelve xylanases in relation to their thermal stability. Eur.J.Biochem., 270, 2003
3HYF	Crystal structure of HIV-1 RNase H p15 with engineered E. coli loop and active site inhibitor Descriptor: 2-(3,4-dichlorobenzyl)-5,6-dihydroxypyrimidine-4-carboxylic acid, ACETATE ION, GLYCEROL, ... Authors: Lansdon, E.B, Kirschberg, T.A. Deposit date: 2009-06-22 Release date: 2009-10-20 Last modified: 2024-03-13 Method: X-RAY DIFFRACTION (1.7 Å) Cite: RNase H active site inhibitors of human immunodeficiency virus type 1 reverse transcriptase: design, biochemical activity, and structural information. J.Med.Chem., 52, 2009
3GOL	HCV NS5b polymerase in complex with 1,5 benzodiazepine inhibitor (R)-11d Descriptor: (11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one, MAGNESIUM ION, RNA-directed RNA polymerase Authors: Nyanguile, O, De Bondt, H. Deposit date: 2009-03-19 Release date: 2009-06-16 Last modified: 2024-03-20 Method: X-RAY DIFFRACTION (2.85 Å) Cite: 1,5-Benzodiazepine inhibitors of HCV NS5B polymerase. Bioorg.Med.Chem.Lett., 19, 2009
1W2D	Human Inositol (1,4,5)-trisphosphate 3-kinase complexed with Mn2+/ADP/Ins(1,3,4,5)P4 Descriptor: ADENOSINE-5'-DIPHOSPHATE, INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE, INOSITOL-TRISPHOSPHATE 3-KINASE A, ... Authors: Gonzalez, B, Schell, M.J, Irvine, R.F, Williams, R.L. Deposit date: 2004-07-01 Release date: 2004-09-09 Last modified: 2024-05-08 Method: X-RAY DIFFRACTION (1.94 Å) Cite: Structure of a Human Inositol 1,4,5-Trisphosphate 3-Kinase; Substrate Binding Reveals Why It is not a Phosphoinositide 3-Kinase Mol.Cell, 15, 2004
1VGC	GAMMA-CHYMOTRYPSIN L-PARA-CHLORO-1-ACETAMIDO BORONIC ACID INHIBITOR COMPLEX Descriptor: GAMMA CHYMOTRYPSIN, L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ETHANE BORONIC ACID, SULFATE ION Authors: Stoll, V.S, Eger, B.T, Hynes, R.C, Martichonok, V, Jones, J.B, Pai, E.F. Deposit date: 1997-05-01 Release date: 1997-11-12 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (1.9 Å) Cite: Differences in binding modes of enantiomers of 1-acetamido boronic acid based protease inhibitors: crystal structures of gamma-chymotrypsin and subtilisin Carlsberg complexes. Biochemistry, 37, 1998
4S1S	Crystal structure of a VRC01-lineage antibody, 45-VRC01.H5.F-185917, in complex with clade A/E HIV-1 gp120 core Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Fab of VRC01 light chain, ... Authors: Kwon, Y.D, Yang, Y, Zhang, B, Kwong, P.D. Deposit date: 2015-01-14 Release date: 2015-04-22 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (3.39 Å) Cite: Maturation and Diversity of the VRC01-Antibody Lineage over 15 Years of Chronic HIV-1 Infection. Cell(Cambridge,Mass.), 161, 2015
1HVN	ZINC-AND SEQUENCE-DEPENDENT BINDING TO NUCLEIC ACIDS BY THE N-TERMINAL ZINC FINGER DOMAIN OF THE HIV-1 NUCLEOCAPSID PROTEIN: NMR STRUCTURE OF THE COMPLEX WITH THE PSI-SITE ANALOG, D/ACGCC Descriptor: DNA (5'-D(P*AP*CP*GP*CP*C)-3'), Hiv-1 Nucleocapsid Zinc Finger, ZINC ION Authors: South, T.L, Summers, M.F. Deposit date: 1992-12-08 Release date: 1994-01-31 Last modified: 2024-05-22 Method: SOLUTION NMR Cite: Zinc- and sequence-dependent binding to nucleic acids by the N-terminal zinc finger of the HIV-1 nucleocapsid protein: NMR structure of the complex with the Psi-site analog, dACGCC. Protein Sci., 2, 1993
1HVO	ZINC-AND SEQUENCE-DEPENDENT BINDING TO NUCLEIC ACIDS BY THE N-TERMINAL ZINC FINGER DOMAIN OF THE HIV-1 NUCLEOCAPSID PROTEIN: NMR STRUCTURE OF THE COMPLEX WITH THE PSI-SITE ANALOG, D/ACGCC Descriptor: DNA (5'-D(P*AP*CP*GP*CP*C)-3'), Hiv-1 Nucleocapsid Zinc Finger, ZINC ION Authors: South, T.L, Summers, M.F. Deposit date: 1992-12-08 Release date: 1994-01-31 Last modified: 2024-05-22 Method: SOLUTION NMR Cite: Zinc- and sequence-dependent binding to nucleic acids by the N-terminal zinc finger of the HIV-1 nucleocapsid protein: NMR structure of the complex with the Psi-site analog, dACGCC. Protein Sci., 2, 1993
1HQD	PSEUDOMONAS CEPACIA LIPASE COMPLEXED WITH TRANSITION STATE ANALOGUE OF 1-PHENOXY-2-ACETOXY BUTANE Descriptor: (RP,SP)-O-(2R)-(1-PHENOXYBUT-2-YL)-METHYLPHOSPHONIC ACID CHLORIDE, CALCIUM ION, LIPASE Authors: Luic, M, Tomic, S, Lescic, I, Ljubovic, E, Sepac, D, Sunjic, V, Vitale, L, Saenger, W, Kojic-Prodic, B. Deposit date: 2000-12-15 Release date: 2001-08-22 Last modified: 2024-11-20 Method: X-RAY DIFFRACTION (2.3 Å) Cite: Complex of Burkholderia cepacia lipase with transition state analogue of 1-phenoxy-2-acetoxybutane: biocatalytic, structural and modelling study. Eur.J.Biochem., 268, 2001
2EGH	Crystal structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase complexed with a magnesium ion, NADPH and fosmidomycin Descriptor: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, 3-[FORMYL(HYDROXY)AMINO]PROPYLPHOSPHONIC ACID, MAGNESIUM ION, ... Authors: Yajima, S, Hara, K, Iino, D, Sasaki, Y, Kuzuyama, T, Seto, H. Deposit date: 2007-03-01 Release date: 2007-06-19 Last modified: 2023-10-25 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase in a quaternary complex with a magnesium ion, NADPH and the antimalarial drug fosmidomycin Acta Crystallogr.,Sect.F, 63, 2007
2F80	HIV-1 Protease mutant D30N complexed with inhibitor TMC114 Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, CHLORIDE ION, POL POLYPROTEIN, ... Authors: Kovalevsky, A.Y, Weber, I.T. Deposit date: 2005-12-01 Release date: 2006-03-07 Last modified: 2024-02-14 Method: X-RAY DIFFRACTION (1.45 Å) Cite: Effectiveness of Nonpeptide Clinical Inhibitor TMC-114 on HIV-1 Protease with Highly Drug Resistant Mutations D30N, I50V, and L90M. J.Med.Chem., 49, 2006
3NU6	Crystal Structure of HIV-1 Protease Mutant I54M with Antiviral Drug Amprenavir Descriptor: ACETATE ION, CHLORIDE ION, Protease, ... Authors: Shen, C.H, Weber, I.T. Deposit date: 2010-07-06 Release date: 2010-08-25 Last modified: 2023-09-06 Method: X-RAY DIFFRACTION (1.16 Å) Cite: Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters. Febs J., 277, 2010
3RDP	Crystal structure of thymidine kinase from herpes simplex virus type 1 in complex with N-METHYL-FHBT Descriptor: 6-[(2R)-2-(fluoromethyl)-3-hydroxy-propyl]-1,5-dimethyl-pyrimidine-2,4-dione, SULFATE ION, Thymidine kinase Authors: Pernot, L, Perozzo, R, Westermaier, Y, Martic, M, Ametamey, S, Scapozza, L. Deposit date: 2011-04-01 Release date: 2011-08-03 Last modified: 2023-11-01 Method: X-RAY DIFFRACTION (2.8 Å) Cite: Synthesis, crystal structure, and in vitro biological evaluation of C-6 pyrimidine derivatives: new lead structures for monitoring gene expression in vivo. Nucleosides Nucleotides Nucleic Acids, 30, 2011
1EBY	HIV-1 protease in complex with the inhibitor BEA369 Descriptor: HIV-1 PROTEASE, N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[1-AMINO-INDAN-2-OL] Authors: Unge, T. Deposit date: 2000-01-25 Release date: 2002-06-26 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.294 Å) Cite: Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors Eur.J.Biochem., 270, 2003
1EBZ	HIV-1 protease in complex with the inhibitor BEA388 Descriptor: HIV-1 PROTEASE, [5-(2-HYDROXY-INDAN-1-YLCARBAMOYL)-3,4-DIHYDROXY-2,5-[DIBENZYL-OXY]-PENTANOYL]-VALINYL-AMIDO-METHANE Authors: Unge, T. Deposit date: 2000-01-25 Release date: 2002-06-26 Last modified: 2024-02-07 Method: X-RAY DIFFRACTION (2.01 Å) Cite: Optimization of P1-P3 groups in symmetric and asymmetric HIV-1 protease inhibitors Eur.J.Biochem., 270, 2003

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