5KXA
 
 | | Selective Inhibition of Autotaxin is Effective in Mouse Models of Liver Fibrosis | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[6-chloranyl-2-cyclopropyl-1-(1-ethylpyrazol-4-yl)-7-fluoranyl-indol-3-yl]sulfanyl-2-fluoranyl-benzoic acid, CALCIUM ION, ... | | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | | Deposit date: | 2016-07-20 | | Release date: | 2016-11-09 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Selective Inhibition of Autotaxin Is Efficacious in Mouse Models of Liver Fibrosis.
J. Pharmacol. Exp. Ther., 360, 2017
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4ZGA
 | | Structural basis for inhibition of human autotaxin by four novel compounds | | Descriptor: | (11aS)-6-(4-fluorobenzyl)-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indole-1,3(2H)-dione, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | | Deposit date: | 2015-04-22 | | Release date: | 2015-10-14 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
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4ZG7
 | | Structural basis for inhibition of human autotaxin by four novel compounds | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl tetradecanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-({6-chloro-7-fluoro-2-methyl-1-[2-oxo-2-(spiro[cyclopropane-1,3'-indol]-1'(2'H)-yl)ethyl]-1H-indol-3-yl}sulfanyl)-2-fluorobenzoic acid, ... | | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | | Deposit date: | 2015-04-22 | | Release date: | 2015-10-14 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
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4ZG9
 | | Structural basis for inhibition of human autotaxin by four novel compounds | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(11aS)-6-(4-fluorobenzyl)-1,3-dioxo-5,6,11,11a-tetrahydro-1H-imidazo[1',5':1,6]pyrido[3,4-b]indol-2(3H)-yl]propanoic acid, ... | | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | | Deposit date: | 2015-04-22 | | Release date: | 2015-10-14 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
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4ZG6
 | | Structural basis for inhibition of human autotaxin by four novel compounds | | Descriptor: | 4-{(Z)-2-[6-chloro-1-(4-fluorobenzyl)-1H-indol-3-yl]-1-cyanoethenyl}benzoic acid, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | Authors: | Stein, A.J, Bain, G, Hutchinson, J.H, Evans, J.F. | | Deposit date: | 2015-04-22 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structural Basis for Inhibition of Human Autotaxin by Four Potent Compounds with Distinct Modes of Binding.
Mol.Pharmacol., 88, 2015
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1G8Y
 | | CRYSTAL STRUCTURE OF THE HEXAMERIC REPLICATIVE HELICASE REPA OF PLASMID RSF1010 | | Descriptor: | REGULATORY PROTEIN REPA | | Authors: | Niedenzu, T, Roeleke, D, Bains, G, Scherzinger, E, Saenger, W. | | Deposit date: | 2000-11-21 | | Release date: | 2001-02-14 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of the hexameric replicative helicase RepA of plasmid RSF1010.
J.Mol.Biol., 306, 2001
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1PBO
 | | COMPLEX OF BOVINE ODORANT BINDING PROTEIN (OBP) WITH A SELENIUM CONTAINING ODORANT | | Descriptor: | 4-butyl-5-propyl-1,3-selenazol-2-amine, ODORANT BINDING PROTEIN | | Authors: | Amzel, L.M, Bianchet, M.A, Monaco, H, Bains, G. | | Deposit date: | 1996-07-15 | | Release date: | 1997-07-23 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The three-dimensional structure of bovine odorant binding protein and its mechanism of odor recognition.
Nat.Struct.Biol., 3, 1996
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8ETR
 | | CryoEM Structure of NLRP3 NACHT domain in complex with G2394 | | Descriptor: | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Murray, J.M, Johnson, M.C. | | Deposit date: | 2022-10-17 | | Release date: | 2022-11-02 | | Last modified: | 2024-06-19 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor.
J.Med.Chem., 65, 2022
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3CCT
 | | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | | Descriptor: | (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
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3CCZ
 | | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | | Descriptor: | (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
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3CD5
 | | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | | Descriptor: | (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
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2Q6B
 | | Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors | | Descriptor: | (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | | Authors: | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | | Deposit date: | 2007-06-04 | | Release date: | 2007-07-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2F9I
 | | Crystal Structure of the carboxyltransferase subunit of ACC from Staphylococcus aureus | | Descriptor: | ZINC ION, acetyl-coenzyme A carboxylase carboxyl transferase subunit alpha, acetyl-coenzyme A carboxylase carboxyl transferase subunit beta | | Authors: | Bilder, P.W. | | Deposit date: | 2005-12-05 | | Release date: | 2006-12-05 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | The structure of the carboxyltransferase component of acetyl-coA carboxylase reveals a zinc-binding motif unique to the bacterial enzyme.
Biochemistry, 45, 2006
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2R4F
 | | Substituted Pyrazoles as Hepatselective HMG-COA reductase inhibitors | | Descriptor: | (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | | Authors: | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | | Deposit date: | 2007-08-31 | | Release date: | 2008-04-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Substituted pyrazoles as hepatoselective HMG-CoA reductase inhibitors: discovery of (3R,5R)-7-[2-(4-fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylcarbamoyl)-2H-pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PF-3052334) as a candidate for the treatment of hypercholesterolemia.
J.Med.Chem., 51, 2008
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2F9Y
 | | The Crystal Structure of The Carboxyltransferase Subunit of ACC from Escherichia coli | | Descriptor: | Acetyl-CoA carboxylase, Carboxyltransferase alpha chain, Acetyl-coenzyme A carboxylase carboxyl transferase subunit beta, ... | | Authors: | Bilder, P.W. | | Deposit date: | 2005-12-06 | | Release date: | 2006-12-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | The Structure of the Carboxyltransferase Component of Acetyl-CoA Carboxylase Reveals a Zinc-Binding Motif Unique to the Bacterial Enzyme(,).
Biochemistry, 45, 2006
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3CCW
 | | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | | Descriptor: | (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
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3CD0
 | | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | | Descriptor: | (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
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3CD7
 | | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | | Descriptor: | (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
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3CDB
 | | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | | Descriptor: | (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
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3CDA
 | | Thermodynamic and structure guided design of statin hmg-coa reductase inhibitors | | Descriptor: | (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Pavlovsky, A, Sarver, R.W, Harris, M.S, Finzel, B.C. | | Deposit date: | 2008-02-26 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
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2Q1L
 | | Design and Synthesis of Pyrrole-based, Hepatoselective HMG-CoA Reductase Inhibitors | | Descriptor: | (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | | Deposit date: | 2007-05-24 | | Release date: | 2007-07-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2Q6C
 | | Design and synthesis of novel, conformationally restricted HMG-COA reductase inhibitors | | Descriptor: | (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID, 3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION | | Authors: | Pavlovsky, A, Pfefferkorn, J.A, Harris, M.S, Finzel, B.C. | | Deposit date: | 2007-06-04 | | Release date: | 2007-07-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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