3CE0
 
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor PJ34 | | Descriptor: | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, Poly [ADP-ribose] polymerase 3 | | Authors: | Lehtio, L, Karlberg, T, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-02-27 | | Release date: | 2008-03-11 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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4O0V
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1XCI
 | | Mispair Aligned N3T-Butyl-N3T Interstrand Crosslink | | Descriptor: | 5'-D(*CP*GP*AP*AP*AP*(TTM)P*TP*TP*TP*CP*G)-3' | | Authors: | da Silva, M.W, Bierbryer, R.G, Wilds, C.J, Noronha, A.M, Colvin, O.M, Miller, P.S, Gamcsik, M.P. | | Deposit date: | 2004-09-02 | | Release date: | 2005-08-16 | | Last modified: | 2024-05-01 | | Method: | SOLUTION NMR | | Cite: | Intrastrand base-stacking buttresses widening of major groove in interstrand cross-linked B-DNA.
Bioorg.Med.Chem., 13, 2005
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4FCR
 | | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization | | Descriptor: | 2-{[4-(2-chloro-4,5-dimethoxyphenyl)-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl}-N,N-dimethylacetamide, Heat shock protein HSP 90-alpha | | Authors: | Davies, N.G, Browne, H, Davis, B, Foloppe, N, Geoffrey, S, Gibbons, B, Hart, T, Drysdale, M.J, Mansell, H, Massey, A, Matassova, N, Moore, J.D, Murray, J, Pratt, R, Ray, S, Roughley, S.D, Jensen, M.R, Schoepfer, J, Scriven, K, Simmonite, H, Stokes, S, Surgenor, A, Webb, P, Wright, L, Brough, P. | | Deposit date: | 2012-05-25 | | Release date: | 2012-10-24 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.698 Å) | | Cite: | Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Bioorg.Med.Chem., 20, 2012
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2QC6
 | | Protein kinase CK2 in complex with DBC | | Descriptor: | 3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE, Casein kinase II subunit alpha | | Authors: | Battistutta, R. | | Deposit date: | 2007-06-19 | | Release date: | 2008-02-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Coumarin as attractive casein kinase 2 (CK2) inhibitor scaffold: an integrate approach to elucidate the putative binding motif and explain structure-activity relationships.
J.Med.Chem., 51, 2008
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3C49
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor KU0058948 | | Descriptor: | 4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one, Poly(ADP-ribose) polymerase 3 | | Authors: | Lehtio, L, Karlberg, T, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Collins, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Helleday, T, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-29 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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3C4H
 | | Human poly(ADP-ribose) polymerase 3, catalytic fragment in complex with an inhibitor DR2313 | | Descriptor: | 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Poly(ADP-ribose) polymerase 3 | | Authors: | Lehtio, L, Collins, R, Arrowsmith, C.H, Berglund, H, Bountra, C, Busam, R, Dahlgren, L.G, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Herman, M.D, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kotenyova, T, Moche, M, Nilsson, M.E, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Svensson, L, Thorsell, A.G, Tresaugues, L, Van den Berg, S, Welin, M, Weigelt, J, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-01-30 | | Release date: | 2008-02-12 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for inhibitor specificity in human poly(ADP-ribose) polymerase-3.
J.Med.Chem., 52, 2009
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2YB9
 | | Crystal Structure of Human Neutral Endopeptidase complexed with a heteroarylalanine diacid. | | Descriptor: | HETEROARYLALANINE 5-PHENYL OXAZOLE, NEPRILYSIN, ZINC ION | | Authors: | Glossop, M.S, Bazin, R.J, Dack, K.N, Done, S, Fox, D.N.A, MacDonald, G.A, Mills, M, Owen, D.R, Phillips, C, Reeves, K.A, Ringer, T.J, Strang, R.S, Watson, C.A.L. | | Deposit date: | 2011-03-02 | | Release date: | 2011-05-25 | | Last modified: | 2011-11-02 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Synthesis and Evaluation of Heteroarylalanine Diacids as Potent and Selective Neutral Endopeptidase Inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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2G9Q
 | | The crystal structure of the glycogen phosphorylase b- 1AB complex | | Descriptor: | 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL, Glycogen phosphorylase, muscle form, ... | | Authors: | Oikonomakos, N.G, Tiraidis, C, Leonidas, D.D, Zographos, S.E, Kristiansen, M, Agius, L. | | Deposit date: | 2006-03-07 | | Release date: | 2007-01-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Iminosugars as potential inhibitors of glycogenolysis: structural insights into the molecular basis of glycogen phosphorylase inhibition.
J.Med.Chem., 49, 2006
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2G9V
 | | The crystal structure of glycogen phosphorylase in complex with (3R,4R,5R)-5-hydroxymethylpiperidine-3,4-diol and phosphate | | Descriptor: | 5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE, Glycogen phosphorylase, muscle form, ... | | Authors: | Oikonomakos, N.G, Tiraidis, C, Leonidas, D.D, Zographos, S.E. | | Deposit date: | 2006-03-07 | | Release date: | 2007-01-16 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Iminosugars as potential inhibitors of glycogenolysis: structural insights into the molecular basis of glycogen phosphorylase inhibition.
J.Med.Chem., 49, 2006
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4D34
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with 2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N-(3- fluorophenethyl)ethan-1-amine | | Descriptor: | 2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2014-10-20 | | Release date: | 2014-12-24 | | Last modified: | 2015-03-04 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
J.Med.Chem., 58, 2015
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4CTZ
 | | Structure of bovine endothelial nitric oxide synthase heme domain in complex with (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine | | Descriptor: | (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | | Authors: | Chreifi, G, Li, H, Poulos, T.L. | | Deposit date: | 2014-03-15 | | Release date: | 2014-05-07 | | Last modified: | 2014-12-03 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Nitric Oxide Synthase Inhibitors that Interact with Both a Heme Propionate and Tetrahydrobiopterin Show High Isoform Selectivity.
J.Med.Chem., 57, 2014
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4BFR
 | | Discovery and Optimization of Pyrimidone Indoline Amide PI3Kbeta Inhibitors for the Treatment of Phosphatase and TENsin homologue (PTEN)-Deficient Cancers | | Descriptor: | 2-[2-(2-METHYL-2,3-DIHYDRO-INDOL-1-YL)-2-OXO-ETHYL]-6-MORPHOLIN-4-YL-3H-PYRIMIDIN-4-ONE, PHOSPHATIDYLINOSITOL 4,5-BISPHOSPHATE 3-KINASE CATALYTIC S SUBUNIT BETA ISOFORM | | Authors: | Certal, V, Carry, J.C, Halley, F, Virone-Oddos, A, Thompson, F, Filoche-Romme, B, El-Ahmad, Y, Karlsson, A, Charrier, V, Delorme, C, Rak, A, Abecassis, P.Y, Amara, C, Vincent, L, Bonnevaux, H, Nicolas, J.P, Mathieu, M, Bertrand, T, Marquette, J.P, Michot, N, Benard, T, Perrin, M.A, Perron, S, Monget, S, Gruss-Leleu, F, Doerflinger, G, Guizani, H, Brollo, M, Delbarre, L, Bertin, L, Richepin, P, Loyau, V, Garcia-Echeverria, C, Lengauer, C, Schio, L. | | Deposit date: | 2013-03-22 | | Release date: | 2014-01-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Discovery and Optimization of Pyrimidone Indoline Amide Pi3Kbeta Inhibitors for the Treatment of Phosphatase and Tensin Homologue (Pten)-Deficient Cancers.
J.Med.Chem., 57, 2014
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2QU2
 | | BACE1 with Compound 1 | | Descriptor: | Beta-secretase 1, N-[amino(imino)methyl]-2-(2,5-diphenyl-1H-pyrrol-1-yl)acetamide | | Authors: | Chopra, R. | | Deposit date: | 2007-08-03 | | Release date: | 2008-08-05 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2QZK
 | | Crystal structure of human Beta Secretase complexed with I21 | | Descriptor: | 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile, Beta-secretase 1 | | Authors: | Munshi, S. | | Deposit date: | 2007-08-16 | | Release date: | 2008-04-29 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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4G2I
 | | Structural basis for the accommodation of bis- and tris-aromatic derivatives in Vitamin D Nuclear Receptor | | Descriptor: | (3E,5E)-6-(3-{2-[3,4-bis(hydroxymethyl)phenyl]ethyl}phenyl)-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol, Vitamin D3 receptor | | Authors: | Ciesielski, F, Sato, Y, Moras, D, Rochel, N. | | Deposit date: | 2012-07-12 | | Release date: | 2012-09-26 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural basis for the accommodation of bis- and tris-aromatic derivatives in vitamin d nuclear receptor.
J.Med.Chem., 55, 2012
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3HC5
 | | FXR with SRC1 and GSK826 | | Descriptor: | 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Williams, S.P, Madauss, K.P. | | Deposit date: | 2009-05-05 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
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4DRK
 | | EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | | Deposit date: | 2012-02-17 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
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3S0J
 | | The crystal structure of glycogen phosphorylase b in complex with 2,5-dihydroxy-4-(beta-D-glucopyranosyl)-chlorobenzene | | Descriptor: | (1S)-1,5-anhydro-1-(4-chloro-2,5-dihydroxyphenyl)-D-glucitol, Glycogen phosphorylase, muscle form | | Authors: | Alexacou, K.-M, Zographos, S.E, Chrysina, E.D, Oikonomakos, N.G, Leonidas, D.D. | | Deposit date: | 2011-05-13 | | Release date: | 2011-08-31 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Halogen-substituted (C-beta-D-glucopyranosyl)-hydroquinone regioisomers: synthesis, enzymatic evaluation and their binding to glycogen phosphorylase.
Bioorg.Med.Chem., 19, 2011
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4DRM
 | | EVALUATION OF SYNTHETIC FK506 ANALOGS AS LIGANDS FOR FKBP51 AND FKBP52: COMPLEX OF FKBP51 WITH {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Descriptor: | Peptidyl-prolyl cis-trans isomerase FKBP5, {3-[(1R)-3-(3,4-dimethoxyphenyl)-1-({[(2S)-1-{[(1S,2R)-2-ethyl-1-hydroxycyclohexyl](oxo)acetyl}piperidin-2-yl]carbonyl}oxy)propyl]phenoxy}acetic acid | | Authors: | Gopalakrishnan, R, Kozany, C, Gaali, S, Kress, C, Hoogeland, B, Bracher, A, Hausch, F. | | Deposit date: | 2012-02-17 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Evaluation of Synthetic FK506 Analogues as Ligands for the FK506-Binding Proteins 51 and 52.
J.Med.Chem., 55, 2012
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3HC6
 | | FXR with SRC1 and GSK088 | | Descriptor: | 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ... | | Authors: | Williams, S.P, Madauss, K.P. | | Deposit date: | 2009-05-05 | | Release date: | 2009-07-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
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2IEI
 | | Crystal structure of rabbit muscle glycogen phosphorylase in complex with 3,4-dihydro-2-quinolone | | Descriptor: | (5-HYDROXY-4,6-DIMETHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE, (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE, Glycogen phosphorylase, ... | | Authors: | Birch, A.M, Kenny, P.W, Oikonomakos, N.G, Otterbein, L, Schofield, P, Whittamore, P.R.O, Whalley, D.P, Rowsell, S, Pauptit, R, Pannifer, A, Breed, J, Minshull, C. | | Deposit date: | 2006-09-19 | | Release date: | 2006-12-26 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Development of potent, orally active 1-substituted-3,4-dihydro-2-quinolone glycogen phosphorylase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2CDF
 | | Structure and binding kinetics of three different human CD1d-alpha- Galactosylceramide-specific T cell receptors (TCR 5E) | | Descriptor: | TCR 5E | | Authors: | Gadola, S.D, Koch, M, Marles-Wright, J, Lissin, N.M, Sheperd, D, Matulis, G, Harlos, K, Villiger, P.M, Stuart, D.I, Jakobsen, B.K, Cerundolo, V, Jones, E.Y. | | Deposit date: | 2006-01-23 | | Release date: | 2006-03-07 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structrue and Binding Kinetics of Three Different Human Cd1D-Alpha-Galactosylceramide-Specific T Cell Receptors
J.Exp.Med., 203, 2006
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3HFG
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3HO9
 | | Structure of E.coli FabF(C163A) in complex with Platencin A1 | | Descriptor: | 2,4-dihydroxy-3-({3-[(2R,4aR,8S,8aR,9R)-9-hydroxy-8-methyl-3-methylidene-7-oxo-1,3,4,7,8,8a-hexahydro-2H-2,4a-ethanonap hthalen-8-yl]propanoyl}amino)benzoic acid, 3-oxoacyl-[acyl-carrier-protein] synthase 2 | | Authors: | Soisson, S.M, Parthasarathy, G. | | Deposit date: | 2009-06-01 | | Release date: | 2010-02-09 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Isolation, enzyme-bound structure and antibacterial activity of platencin A1 from Streptomyces platensis.
Bioorg.Med.Chem.Lett., 19, 2009
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