3ZRL
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![BU of 3zrl by Molmil](/molmil-images/mine/3zrl) | Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors | Descriptor: | 7-BROMO-2-PYRIDIN-4-YL-5H-THIENO[3,2-C]PYRIDIN-4-ONE, GLYCEROL, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | Authors: | Gentile, G, Bernasconi, G, Pozzan, A, Merlo, G, Marzorati, P, Bamborough, P, Bax, B, Bridges, A, Brough, C, Carter, P, Cutler, G, Neu, M, Takada, M. | Deposit date: | 2011-06-17 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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4ESX
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![BU of 4esx by Molmil](/molmil-images/mine/4esx) | Crystal structure of C. albicans Thi5 complexed with PLP | Descriptor: | Pyrimidine biosynthesis enzyme THI13 | Authors: | Huang, S, Fenwick, M.K, Zhang, Y, Lai, R, Hazra, A, Rajashankar, K, Philmus, B, Kinsland, C, Sanders, J, Begley, T.P, Ealick, S.E. | Deposit date: | 2012-04-23 | Release date: | 2012-09-19 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Thiamin pyrimidine biosynthesis in Candida albicans : a remarkable reaction between histidine and pyridoxal phosphate. J.Am.Chem.Soc., 134, 2012
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3ZRK
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![BU of 3zrk by Molmil](/molmil-images/mine/3zrk) | Identification of 2-(4-pyridyl)thienopyridinones as GSK-3beta inhibitors | Descriptor: | 2-(4-PYRIDINYL)FURO[3,2-C]PYRIDIN-4(5H)-ONE, GLYCEROL, GLYCOGEN SYNTHASE KINASE-3 BETA, ... | Authors: | Gentile, G, Bernasconi, G, Pozzan, A, Merlo, G, Marzorati, P, Bamborough, P, Bax, B, Bridges, A, Brough, C, Carter, P, Cutler, G, Neu, M, Takada, M. | Deposit date: | 2011-06-16 | Release date: | 2011-06-29 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.37 Å) | Cite: | Identification of 2-(4-Pyridyl)Thienopyridinones as Gsk-3Beta Inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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1CMP
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![BU of 1cmp by Molmil](/molmil-images/mine/1cmp) | SMALL MOLECULE BINDING TO AN ARTIFICIALLY CREATED CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE | Descriptor: | 2,3-DIMETHYLIMIDAZOLIUM ION, CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Fitzgerald, M.M, Mcree, D.E, Churchill, M.J, Goodin, D.B. | Deposit date: | 1993-11-23 | Release date: | 1994-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Small molecule binding to an artificially created cavity at the active site of cytochrome c peroxidase. Biochemistry, 33, 1994
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4K08
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![BU of 4k08 by Molmil](/molmil-images/mine/4k08) | Periplasmic sensor domain of chemotaxis protein, Adeh_3718 | Descriptor: | ACETATE ION, Methyl-accepting chemotaxis sensory transducer, ZINC ION | Authors: | Pokkuluri, P.R, Mack, J.C, Bearden, J, Rakowski, E, Schiffer, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2013-04-03 | Release date: | 2013-07-17 | Last modified: | 2015-04-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Analysis of periplasmic sensor domains from Anaeromyxobacter dehalogenans 2CP-C: structure of one sensor domain from a histidine kinase and another from a chemotaxis protein. Microbiologyopen, 2, 2013
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3SEO
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![BU of 3seo by Molmil](/molmil-images/mine/3seo) | |
3OZ3
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![BU of 3oz3 by Molmil](/molmil-images/mine/3oz3) | Vinyl Carbocyclic LNA | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, DNA (5'-D(*GP*CP*GP*TP*AP*(UVX)P*AP*CP*GP*C)-3') | Authors: | Seth, P.R, Allerson, C.A, Berdeja, A, Siwkowski, A, Pallan, P.S, Gaus, H, Prakash, T.P, Watt, A.T, Egli, M, Swayze, E.E. | Deposit date: | 2010-09-24 | Release date: | 2010-11-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.57 Å) | Cite: | An exocyclic methylene group acts as a bioisostere of the 2'-oxygen atom in LNA. J.Am.Chem.Soc., 132, 2010
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4BV4
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![BU of 4bv4 by Molmil](/molmil-images/mine/4bv4) | Structure and allostery in Toll-Spatzle recognition | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, PROTEIN SPAETZLE C-106, PROTEIN TOLL, ... | Authors: | Lewis, M.F, Arnot, C.J, Beeston, H, McCoy, A, Ashcroft, A.E, Gay, N.J, Gangloff, M. | Deposit date: | 2013-06-24 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Cytokine Spatzle Binds to the Drosophila Immunoreceptor Toll with a Neurotrophin-Like Specificity and Couples Receptor Activation. Proc.Natl.Acad.Sci.USA, 110, 2013
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3TFQ
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![BU of 3tfq by Molmil](/molmil-images/mine/3tfq) | Crystal structure of 11b-hsd1 double mutant (l262r, f278e) complexed with 8-{[(2-CYANOPYRIDIN-3-YL)METHYL]SULFANYL}-6-HYDROXY-3,4-DIHYDRO-1H-PYRANO[3,4-C]PYRIDINE-5-CARBONITRILE | Descriptor: | 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile, Corticosteroid 11-beta-dehydrogenase isozyme 1, GLYCEROL, ... | Authors: | Sheriff, S. | Deposit date: | 2011-08-16 | Release date: | 2011-11-02 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of 3-hydroxy-4-cyano-isoquinolines as novel, potent, and selective inhibitors of human 11beta-hydroxydehydrogenase 1 (11beta-HSD1) Bioorg.Med.Chem.Lett., 21, 2011
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2K2A
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1KFS
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![BU of 1kfs by Molmil](/molmil-images/mine/1kfs) | DNA POLYMERASE I KLENOW FRAGMENT (E.C.2.7.7.7) MUTANT/DNA COMPLEX | Descriptor: | DNA (5'-D(*GP*CP*TP*TP*AP*CP*G)-3'), MAGNESIUM ION, PROTEIN (DNA POLYMERASE I KLENOW FRAGMENT (E.C.2.7.7.7)), ... | Authors: | Brautigam, C.A, Steitz, T.A. | Deposit date: | 1997-08-18 | Release date: | 1998-02-25 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural principles for the inhibition of the 3'-5' exonuclease activity of Escherichia coli DNA polymerase I by phosphorothioates. J.Mol.Biol., 277, 1998
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1PLU
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![BU of 1plu by Molmil](/molmil-images/mine/1plu) | |
4KOY
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![BU of 4koy by Molmil](/molmil-images/mine/4koy) | Crystal structure of a GNAT superfamily acetyltransferase PA4794 in complex with Cephalosporin C | Descriptor: | 1,2-ETHANEDIOL, 4-(3-ACETOXYMETHYL-2-CARBOXY-8-OXO-5-THIA-1-AZA-BICYCLO[4.2.0]OCT-2-EN-7-YLCARBAMOYL)-1-CARBOXY-BUTYL-AMMONIUM, SULFATE ION, ... | Authors: | Majorek, K.A, Porebski, P.J, Chruszcz, M, Cymborowski, M, Joachimiak, A, Minor, W, Midwest Center for Structural Genomics (MCSG) | Deposit date: | 2013-05-12 | Release date: | 2013-06-05 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural, Functional, and Inhibition Studies of a Gcn5-related N-Acetyltransferase (GNAT) Superfamily Protein PA4794: A NEW C-TERMINAL LYSINE PROTEIN ACETYLTRANSFERASE FROM PSEUDOMONAS AERUGINOSA. J.Biol.Chem., 288, 2013
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2GGR
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1FD0
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![BU of 1fd0 by Molmil](/molmil-images/mine/1fd0) | ISOTYPE SELECTIVITY OF THE HUMAN RETINOIC ACID NUCLEAR RECEPTOR HRAR: THE COMPLEX WITH THE RARGAMMA-SELECTIVE RETINOID SR11254 | Descriptor: | 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID, DODECYL-ALPHA-D-MALTOSIDE, RETINOIC ACID RECEPTOR GAMMA-1 | Authors: | Klaholz, B.P, Moras, D, Structural Proteomics in Europe (SPINE) | Deposit date: | 2000-07-19 | Release date: | 2002-09-27 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | C-H...O hydrogen bonds in the nuclear receptor RARgamma--a potential tool for drug selectivity. Structure, 10, 2002
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4KSQ
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![BU of 4ksq by Molmil](/molmil-images/mine/4ksq) | Crystal Structure of Human B-raf bound to a DFG-out Inhibitor 5B | Descriptor: | N-{7-cyano-6-[4-fluoro-3-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-1,3-benzothiazol-2-yl}cyclopropanecarboxamide, Serine/threonine-protein kinase B-raf | Authors: | Yano, J.K, Masanori, O. | Deposit date: | 2013-05-17 | Release date: | 2013-07-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Discovery of a Selective Kinase Inhibitor (TAK-632) Targeting Pan-RAF Inhibition: Design, Synthesis, and Biological Evaluation of C-7-Substituted 1,3-Benzothiazole Derivatives. J.Med.Chem., 56, 2013
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3SYM
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![BU of 3sym by Molmil](/molmil-images/mine/3sym) | Glycogen Phosphorylase b in complex with 3 -C-(hydroxymethyl)-beta-D-glucopyranonucleoside of 5-fluorouracil | Descriptor: | 5-fluoro-1-[3-C-(hydroxymethyl)-beta-D-glucopyranosyl]pyrimidine-2,4(1H,3H)-dione, Glycogen phosphorylase, muscle form | Authors: | Skamnaki, V.T, Katsandi, A.L, Kontou, M, Leonidas, D.D. | Deposit date: | 2011-07-18 | Release date: | 2012-02-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 3'-Axial CH(2) OH Substitution on Glucopyranose does not Increase Glycogen Phosphorylase Inhibitory Potency. QM/MM-PBSA Calculations Suggest Why. Chem.Biol.Drug Des., 79, 2012
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3PA8
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4MWF
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![BU of 4mwf by Molmil](/molmil-images/mine/4mwf) | Structure of Hepatitis C Virus Envelope Glycoprotein E2 core bound to broadly neutralizing antibody AR3C | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein E2, ... | Authors: | Kong, L, Wilson, I.A, Law, M. | Deposit date: | 2013-09-24 | Release date: | 2013-12-11 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.645 Å) | Cite: | Hepatitis C virus e2 envelope glycoprotein core structure. Science, 342, 2013
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4ESW
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![BU of 4esw by Molmil](/molmil-images/mine/4esw) | Crystal structure of C. albicans Thi5 H66G mutant | Descriptor: | CITRIC ACID, Pyrimidine biosynthesis enzyme THI13 | Authors: | Fenwick, M.K, Huang, S, Zhang, Y, Lai, R, Hazra, A, Rajashankar, K, Philmus, B, Kinsland, C, Sanders, J, Begley, T.P, Ealick, S.E. | Deposit date: | 2012-04-23 | Release date: | 2012-09-19 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Thiamin pyrimidine biosynthesis in Candida albicans : a remarkable reaction between histidine and pyridoxal phosphate. J.Am.Chem.Soc., 134, 2012
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1MX3
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![BU of 1mx3 by Molmil](/molmil-images/mine/1mx3) | Crystal structure of CtBP dehydrogenase core holo form | Descriptor: | ACETIC ACID, C-terminal binding protein 1, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Kumar, V, Carlson, J.E, Ohgi, K.E, Edwards, T.E, Rose, D.W, Escalante, C.R, Aggarwal, A.K. | Deposit date: | 2002-10-01 | Release date: | 2002-12-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Transcription Corepressor CtBP Is an NAD+-Regulated Dehydrogenase Mol.Cell, 10, 2002
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1CTF
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1TNP
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![BU of 1tnp by Molmil](/molmil-images/mine/1tnp) | |
3RLM
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1CMQ
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![BU of 1cmq by Molmil](/molmil-images/mine/1cmq) | SMALL MOLECULE BINDING TO AN ARTIFICIALLY CREATED CAVITY AT THE ACTIVE SITE OF CYTOCHROME C PEROXIDASE | Descriptor: | CYTOCHROME C PEROXIDASE, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Fitzgerald, M.M, Mcree, D.E, Churchill, M.J, Goodin, D.B. | Deposit date: | 1993-11-23 | Release date: | 1994-01-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Small molecule binding to an artificially created cavity at the active site of cytochrome c peroxidase. Biochemistry, 33, 1994
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