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2ZC1
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BU of 2zc1 by Molmil
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
1JF7
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BU of 1jf7 by Molmil
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
1G7F
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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
1G7G
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BU of 1g7g by Molmil
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:2024-02-07
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
4WNK
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BU of 4wnk by Molmil
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
6N0J
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BU of 6n0j by Molmil
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
6N0K
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BU of 6n0k by Molmil
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
7JWW
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BU of 7jww by Molmil
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
7JWT
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BU of 7jwt by Molmil
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
7JWV
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BU of 7jwv by Molmil
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
7JWU
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BU of 7jwu by Molmil
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
7JWS
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BU of 7jws by Molmil
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
3GTX
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BU of 3gtx by Molmil
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
3GTI
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BU of 3gti by Molmil
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
3GU1
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BU of 3gu1 by Molmil
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
3GTH
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BU of 3gth by Molmil
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
3GU2
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BU of 3gu2 by Molmil
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
3GU9
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BU of 3gu9 by Molmil
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
3GTF
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BU of 3gtf by Molmil
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
3HTW
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BU of 3htw by Molmil
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
5WG5
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BU of 5wg5 by Molmil
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
5WG4
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BU of 5wg4 by Molmil
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
5WG3
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BU of 5wg3 by Molmil
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
6C2Y
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BU of 6c2y by Molmil
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
5UKM
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BU of 5ukm by Molmil
bovine GRK2 in complex with human Gbetagamma subunits and CCG258208 (14as)
Descriptor: 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide, Beta-adrenergic receptor kinase 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ...
Authors:Cruz-Rodriguez, O, Tesmer, J.J.G.
Deposit date:2017-01-23
Release date:2017-04-12
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:Structure-Based Design of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors Based on Paroxetine.
J. Med. Chem., 60, 2017

 

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