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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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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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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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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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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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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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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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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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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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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6C2Y
 | | Human GRK2 in complex with Gbetagamma subunits and CCG257142 | | Descriptor: | (4R,5R,6S)-4-[4-fluoro-3-({[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}carbamoyl)phenyl]-N-(2H-indazol-5-yl)-6-methyl-2-oxohexahydropyrimidine-5-carboxamide, 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: | 2018-01-09 | | Release date: | 2018-04-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Utilizing a structure-based docking approach to develop potent G protein-coupled receptor kinase (GRK) 2 and 5 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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5HE0
 | | Bovine GRK2 in complex with Gbetagamma subunits and 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, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Cato, M.C, Waninger-Saroni, J, Tesmer, J.J.G. | | Deposit date: | 2016-01-05 | | Release date: | 2016-05-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
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5HE3
 | | Bovine GRK2 in complex with Gbetagamma subunits and CCG224411 | | Descriptor: | (4~{S})-4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Cato, M.C, Tesmer, J.J.G. | | Deposit date: | 2016-01-05 | | Release date: | 2016-05-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
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5HE2
 | | Bovine GRK2 in complex with Gbetagamma subunits and CCG224406 | | Descriptor: | (4~{S})-4-[3-[(2,6-dimethoxyphenyl)methylcarbamoyl]-4-fluoranyl-phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Cato, M.C, Waninger-Saroni, J, Tesmer, J.J.G. | | Deposit date: | 2016-01-05 | | Release date: | 2016-05-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.79 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
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5HE1
 | | Human GRK2 in complex with Gbetagamma subunits and CCG224062 | | Descriptor: | (4~{S})-4-[4-fluoranyl-3-(isoquinolin-1-ylmethylcarbamoyl)phenyl]-~{N}-(1~{H}-indazol-5-yl)-6-methyl-2-oxidanylidene-3,4-dihydro-1~{H}-pyrimidine-5-carboxamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Cato, M.C, Tesmer, J.J.G. | | Deposit date: | 2016-01-05 | | Release date: | 2016-05-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (3.15 Å) | | Cite: | Structure-Based Design, Synthesis, and Biological Evaluation of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors.
J.Med.Chem., 59, 2016
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3BGL
 | | Hepatoselectivity of Statins: Design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors | | Descriptor: | (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid, 3-hydroxy-3-methylglutaryl-coenzyme A reductase | | Authors: | Finzel, B.C, Pavlovsky, A, Park, W.K.C. | | Deposit date: | 2007-11-26 | | Release date: | 2008-01-29 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.225 Å) | | Cite: | Hepatoselectivity of statins: design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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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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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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