2ZC1
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![BU of 2zc1 by Molmil](/molmil-images/mine/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
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![BU of 1jf7 by Molmil](/molmil-images/mine/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
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![BU of 1g7f by Molmil](/molmil-images/mine/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
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![BU of 1g7g by Molmil](/molmil-images/mine/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
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![BU of 4wnk by Molmil](/molmil-images/mine/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
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![BU of 6n0j by Molmil](/molmil-images/mine/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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8T0N
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![BU of 8t0n by Molmil](/molmil-images/mine/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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8T0T
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![BU of 8t0t by Molmil](/molmil-images/mine/8t0t) | Structure of Compound 4 bound to human ALDH1A1 | Descriptor: | 1-(4-{6-fluoro-3-[4-(methanesulfonyl)piperazine-1-carbonyl]quinolin-4-yl}phenyl)cyclopropane-1-carbonitrile, Aldehyde dehydrogenase 1A1, CHLORIDE ION, ... | Authors: | Hurley, T.D. | Deposit date: | 2023-06-01 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Development of substituted benzimidazoles as inhibitors of human aldehyde dehydrogenase 1A isoenzymes. Chem.Biol.Interact., 391, 2024
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6N0K
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![BU of 6n0k by Molmil](/molmil-images/mine/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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3HTW
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![BU of 3htw by Molmil](/molmil-images/mine/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
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![BU of 3gtf by Molmil](/molmil-images/mine/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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3GTH
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![BU of 3gth by Molmil](/molmil-images/mine/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
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![BU of 3gu2 by Molmil](/molmil-images/mine/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
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![BU of 3gu9 by Molmil](/molmil-images/mine/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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3GU1
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![BU of 3gu1 by Molmil](/molmil-images/mine/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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3GTI
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![BU of 3gti by Molmil](/molmil-images/mine/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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3GTX
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![BU of 3gtx by Molmil](/molmil-images/mine/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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6C2Y
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![BU of 6c2y by Molmil](/molmil-images/mine/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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7JWW
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![BU of 7jww by Molmil](/molmil-images/mine/7jww) | Crystal structure of human ALDH1A1 bound to compound (R)-28 | Descriptor: | 5-{4-[(Z)-2-hydroxyethenyl]phenyl}-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Hurley, T.D, Buchman, C. | Deposit date: | 2020-08-26 | Release date: | 2020-12-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy. Eur.J.Med.Chem., 211, 2020
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7JWT
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![BU of 7jwt by Molmil](/molmil-images/mine/7jwt) | Crystal structure of human ALDH1A1 bound to compound (R)-28 | Descriptor: | 6-{[(1R)-1-(3-hydroxyphenyl)ethyl]sulfanyl}-1-methyl-5-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Hurley, T.D, Buchman, C. | Deposit date: | 2020-08-26 | Release date: | 2020-12-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy. Eur.J.Med.Chem., 211, 2020
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7JWU
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![BU of 7jwu by Molmil](/molmil-images/mine/7jwu) | Crystal structure of human ALDH1A1 bound to compound (R)-28 | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-(pyridin-2-yl)ethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Hurley, T.D, Buchman, C. | Deposit date: | 2020-08-26 | Release date: | 2020-12-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy. Eur.J.Med.Chem., 211, 2020
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7JWV
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![BU of 7jwv by Molmil](/molmil-images/mine/7jwv) | Crystal structure of human ALDH1A1 bound to compound (R)-28 | Descriptor: | 5-[4-(hydroxymethyl)phenyl]-1-methyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Hurley, T.D, Buchman, C. | Deposit date: | 2020-08-26 | Release date: | 2020-12-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy. Eur.J.Med.Chem., 211, 2020
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7JWS
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![BU of 7jws by Molmil](/molmil-images/mine/7jws) | Crystal structure of human ALDH1A1 bound to compound (R)-28 | Descriptor: | 1-methyl-5-phenyl-6-{[(1R)-1-phenylethyl]sulfanyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | Authors: | Hurley, T.D, Buchman, C. | Deposit date: | 2020-08-26 | Release date: | 2020-12-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Development of 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one inhibitors of aldehyde dehydrogenase 1A (ALDH1A) as potential adjuncts to ovarian cancer chemotherapy. Eur.J.Med.Chem., 211, 2020
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4L9I
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![BU of 4l9i by Molmil](/molmil-images/mine/4l9i) | |
3CCW
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![BU of 3ccw by Molmil](/molmil-images/mine/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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