2ZC1
 
 | | Organophosphorus Hydrolase from Deinococcus radiodurans | | Descriptor: | BROMIDE ION, COBALT (II) ION, Phosphotriesterase | | Authors: | Larsen, S.D, Hawwa, R, Ratia, K, Santarsiero, B.D, Mesecar, A.D. | | Deposit date: | 2007-11-02 | | Release date: | 2008-11-25 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-Ray Structural Insights into a Phosphotriesterase
to be published
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1JF7
 | | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177836 | | Descriptor: | 5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID, PROTEIN-TYROSINE PHOSPHATASE 1B | | Authors: | Larsen, S.D, Barf, T, Liljebris, C, May, P.D, Ogg, D, O'Sullivan, T.J, Palazuk, B.J, Schostarez, H.J, Stevens, F.C, Bleasdale, J.E. | | Deposit date: | 2001-06-20 | | Release date: | 2002-02-13 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis and biological activity of a novel class of small molecular weight peptidomimetic competitive inhibitors of protein tyrosine phosphatase 1B.
J.Med.Chem., 45, 2002
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1G7F
 | | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXED WITH PNU177496 | | Descriptor: | 2-{4-[(2S)-2-[({[(1S)-1-CARBOXY-2-PHENYLETHYL]AMINO}CARBONYL)AMINO]-3-OXO-3-(PENTYLAMINO)PROPYL]PHENOXY}MALONIC ACID, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | Authors: | Bleasdale, J.E, Ogg, D, Larsen, S.D. | | Deposit date: | 2000-11-10 | | Release date: | 2001-06-06 | | Last modified: | 2023-08-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action.
Biochemistry, 40, 2001
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1G7G
 | | HUMAN PTP1B CATALYTIC DOMAIN COMPLEXES WITH PNU179326 | | Descriptor: | 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1 | | Authors: | Bleasdale, J.E, Ogg, D, Larsen, S.D. | | Deposit date: | 2000-11-10 | | Release date: | 2001-06-06 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Small molecule peptidomimetics containing a novel phosphotyrosine bioisostere inhibit protein tyrosine phosphatase 1B and augment insulin action.
Biochemistry, 40, 2001
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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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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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6N0J
 | | The complex of CCG-222740 bound to pirin | | Descriptor: | (3S)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-(furan-2-yl)benzene-1-carbonyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, FE (III) ION, ... | | Authors: | Lisabeth, E.M, Jin, X, Neubig, R. | | Deposit date: | 2018-11-07 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Identification of Pirin as a Molecular Target of the CCG-1423/CCG-203971 Series of Antifibrotic and Antimetastatic Compounds
ACS Pharmacol Transl Sci, 2, 2019
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6N0K
 | | The complex of CCG-257081 bound to pirin | | Descriptor: | (3R)-N-(4-chlorophenyl)-5,5-difluoro-1-[3-fluoro-5-(pyridin-4-yl)benzene-1-carbonyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, FE (III) ION, ... | | Authors: | Lisabeth, E.M, Jin, X, Neubig, R. | | Deposit date: | 2018-11-07 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Identification of Pirin as a Molecular Target of the CCG-1423/CCG-203971 Series of Antifibrotic and Antimetastatic Compounds
ACS Pharmacol Transl Sci, 2, 2019
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3GTX
 | | D71G/E101G mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-28 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GTI
 | | D71G/E101G/M234L mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase, SODIUM ION | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-27 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GU1
 | | Y97W mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, GLYCEROL, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-28 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GTH
 | | D71G/E101G/M234I mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, FORMIC ACID, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-27 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GU2
 | | Y97L/G100-/E101- mutant in organophosphorus hydrolase | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-28 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GU9
 | | R228A mutation in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-28 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-13 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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5WG3
 | | Human GRK2 in complex with Gbetagamma subunits and CCG258748 | | Descriptor: | 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(1H-pyrazol-3-yl)methyl]benzamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Bouley, R, Tesmer, J.J.G. | | Deposit date: | 2017-07-13 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.896 Å) | | Cite: | Structural Determinants Influencing the Potency and Selectivity of Indazole-Paroxetine Hybrid G Protein-Coupled Receptor Kinase 2 Inhibitors.
Mol. Pharmacol., 92, 2017
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5WG5
 | | Human GRK2 in complex with Gbetagamma subunits and CCG224061 | | Descriptor: | 5-{[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2H-indazole, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Bouley, R, Tesmer, J.J.G. | | Deposit date: | 2017-07-13 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Structural Determinants Influencing the Potency and Selectivity of Indazole-Paroxetine Hybrid G Protein-Coupled Receptor Kinase 2 Inhibitors.
Mol. Pharmacol., 92, 2017
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5WG4
 | | Human GRK2 in complex with Gbetagamma subunits and CCG257284 | | Descriptor: | 2-fluoro-5-[(3S,4R)-3-{[(1H-indazol-5-yl)oxy]methyl}piperidin-4-yl]-N-[(pyridin-2-yl)methyl]benzamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Bouley, R, Tesmer, J.J.G. | | Deposit date: | 2017-07-13 | | Release date: | 2017-12-27 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.31 Å) | | Cite: | Structural Determinants Influencing the Potency and Selectivity of Indazole-Paroxetine Hybrid G Protein-Coupled Receptor Kinase 2 Inhibitors.
Mol. Pharmacol., 92, 2017
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3HTW
 | | Organophosphorus hydrolase from Deinococcus radiodurans with cacodylate bound | | Descriptor: | CACODYLATE ION, COBALT (II) ION, MAGNESIUM ION, ... | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-06-12 | | Release date: | 2009-06-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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3GTF
 | | D71G/E101G/V235L mutant in organophosphorus hydrolase from Deinococcus radiodurans | | Descriptor: | COBALT (II) ION, Organophosphorus hydrolase | | Authors: | Hawwa, R, Larsen, S, Ratia, K, Mesecar, A. | | Deposit date: | 2009-03-27 | | Release date: | 2009-06-30 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Structure-based and random mutagenesis approaches increase the organophosphate-degrading activity of a phosphotriesterase homologue from Deinococcus radiodurans.
J.Mol.Biol., 393, 2009
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4WNK
 | | Crystal Structure of Bovine G Protein Coupled-Receptor Kinase 5 in Complex with CCG215022 | | Descriptor: | (4S)-4-{4-fluoro-3-[(pyridin-2-ylmethyl)carbamoyl]phenyl}-N-(1H-indazol-5-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide, G protein-coupled receptor kinase 5, SULFATE ION | | Authors: | Homan, K.T, Tesmer, J.J.G. | | Deposit date: | 2014-10-13 | | Release date: | 2015-06-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Crystal Structure of G Protein-coupled Receptor Kinase 5 in Complex with a Rationally Designed Inhibitor.
J.Biol.Chem., 290, 2015
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8T0N
 | | Structure of Compound 4 bound to human ALDH1A1 | | Descriptor: | 2-methoxy-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol, Aldehyde dehydrogenase 1A1, CHLORIDE ION, ... | | Authors: | Hurley, T.D. | | Deposit date: | 2023-06-01 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes.
Chem.Biol.Interact., 391, 2024
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