5T31
 
 | | Exploiting an Asp-Glu switch in Glycogen Synthase Kinase 3 to design paralog selective inhibitors for use in acute myeloid leukemia | | Descriptor: | (4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one, Glycogen synthase kinase-3 beta | | Authors: | Stein, A.J, Holson, E.B, Wagner, F.F, Cambell, A.J. | | Deposit date: | 2016-08-24 | | Release date: | 2018-02-21 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Exploiting an Asp-Glu "switch" in glycogen synthase kinase 3 to design paralog-selective inhibitors for use in acute myeloid leukemia.
Sci Transl Med, 10, 2018
|
|
6MO5
 | | Co-Crystal structure of P. aeruginosa LpxC-50228 complex | | Descriptor: | MAGNESIUM ION, N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.851 Å) | | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
|
|
6MOO
 | | Co-Crystal structure of P. aeruginosa LpxC-achn975 complex | | Descriptor: | N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-07-17 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
|
|
6MOD
 | | Co-Crystal structure of P. aeruginosa LpxC-50432 complex | | Descriptor: | GLYCEROL, MAGNESIUM ION, N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, ... | | Authors: | Stein, A.J, Holt, M.C, Assar, Z, Cohen, F, Andrews, L, Cirz, R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
|
|
6MO4
 | | Co-Crystal structure of P. aeruginosa LpxC-50067 complex | | Descriptor: | MAGNESIUM ION, N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase | | Authors: | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | | Deposit date: | 2018-10-04 | | Release date: | 2019-07-17 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.844 Å) | | Cite: | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
|
|
1YVP
 | | Ro autoantigen complexed with RNAs | | Descriptor: | 60-kDa SS-A/Ro ribonucleoprotein, ACETATE ION, MAGNESIUM ION, ... | | Authors: | Stein, A.J, Fuchs, G, Fu, C, Wolin, S.L, Reinisch, K.M. | | Deposit date: | 2005-02-16 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into RNA Quality Control: The Ro Autoantigen Binds Misfolded RNAs via Its Central Cavity
Cell(Cambridge,Mass.), 121, 2005
|
|
1YVR
 | | Ro autoantigen | | Descriptor: | 60-kDa SS-A/Ro ribonucleoprotein | | Authors: | Stein, A.J, Fuchs, G, Fu, C, Wolin, S.L, Reinisch, K.M. | | Deposit date: | 2005-02-16 | | Release date: | 2005-06-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Structural Insights into RNA Quality Control: The Ro Autoantigen Binds Misfolded RNAs via Its Central Cavity
Cell(Cambridge,Mass.), 121, 2005
|
|
1JKF
 | | Holo 1L-myo-inositol-1-phosphate Synthase | | Descriptor: | NICOTINAMIDE-ADENINE-DINUCLEOTIDE, myo-inositol-1-phosphate synthase | | Authors: | Stein, A.J, Geiger, J.H. | | Deposit date: | 2001-07-12 | | Release date: | 2002-04-10 | | Last modified: | 2018-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The crystal structure and mechanism of 1-L-myo-inositol- 1-phosphate synthase
J.Biol.Chem., 277, 2002
|
|
1JKI
 | | myo-Inositol-1-phosphate Synthase Complexed with an Inhibitor, 2-deoxy-glucitol-6-phosphate | | Descriptor: | 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 2-DEOXY-GLUCITOL-6-PHOSPHATE, AMMONIUM ION, ... | | Authors: | Stein, A.J, Geiger, J.H. | | Deposit date: | 2001-07-12 | | Release date: | 2002-04-10 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structure and mechanism of 1-L-myo-inositol- 1-phosphate synthase
J.Biol.Chem., 277, 2002
|
|
3GN3
 | | Crystal structure of a putative protein-disulfide isomerase from Pseudomonas syringae to 2.5A resolution. | | Descriptor: | GLYCEROL, SULFATE ION, putative protein-disulfide isomerase | | Authors: | Stein, A.J, Chhor, G, Freeman, L, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2009-03-16 | | Release date: | 2009-03-31 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Crystal structure of a putative protein-disulfide isomerase from Pseudomonas syringae to 2.5A resolution.
To be Published
|
|
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
|
|
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: | 2020-07-29 | | 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
|
|
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: | 2020-07-29 | | 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
|
|
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: | 2020-07-29 | | 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
|
|
5J6D
 | | Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine, FE (III) ION, ... | | Authors: | Stein, A.J, Goldberg, D.R, De Lombaert, S. | | Deposit date: | 2016-04-04 | | Release date: | 2016-05-25 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
|
|
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: | 2023-10-04 | | 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
|
|
5L01
 | | Tryptophan 5-hydroxylase in complex with inhibitor (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid | | Descriptor: | (3~{S})-8-[2-azanyl-6-[(1~{R})-1-(4-chloranyl-2-phenyl-phenyl)-2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid, FE (III) ION, Tryptophan 5-hydroxylase 1 | | Authors: | Stein, A.J, Goldberg, D.R, De Lombaert, S, Holt, M.C. | | Deposit date: | 2016-07-26 | | Release date: | 2017-01-25 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of spirocyclic proline tryptophan hydroxylase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
5TPG
 | | Optimization of spirocyclic proline tryptophanhydroxylase-1 inhibitors | | Descriptor: | (3S)-8-(2-amino-6-{(1R)-1-[5-chloro-3'-(methylsulfonyl)[1,1'-biphenyl]-2-yl]-2,2,2-trifluoroethoxy}pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETONITRILE, ... | | Authors: | Stein, A.J, Goldberg, D.R, De Lombaert, S, Holt, M.C. | | Deposit date: | 2016-10-20 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Optimization of spirocyclic proline tryptophan hydroxylase-1 inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
|
|
3MTJ
 | | The Crystal Structure of a Homoserine Dehydrogenase from Thiobacillus denitrificans to 2.15A | | Descriptor: | Homoserine dehydrogenase, SULFATE ION | | Authors: | Stein, A.J, Cui, H, Chin, S, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-04-30 | | Release date: | 2010-05-12 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | The Crystal Structure of a Homoserine Dehydrogenase from Thiobacillus denitrificans to 2.15A
To be Published
|
|
3MUX
 | | The Crystal Structure of a putative 4-hydroxy-2-oxoglutarate aldolase from Bacillus anthracis to 1.45A | | Descriptor: | CHLORIDE ION, SODIUM ION, putative 4-hydroxy-2-oxoglutarate aldolase | | Authors: | Stein, A.J, Hatzos-Skintges, C, Clancy, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-05-03 | | Release date: | 2010-05-12 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | The Crystal Structure of a putative 4-hydroxy-2-oxoglutarate aldolase from Bacillus anthracis to 1.45A
To be Published
|
|
3MWB
 | | The Crystal Structure of Prephenate dehydratase in complex with L-Phe from Arthrobacter aurescens to 2.0A | | Descriptor: | MAGNESIUM ION, PHENYLALANINE, Prephenate dehydratase | | Authors: | Stein, A.J, Chhor, G, Buck, K, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-05-05 | | Release date: | 2010-06-30 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The Crystal Structure of Prephenate dehydratase in complex with L-Phe from Arthrobacter aurescens to 2.0A
To be Published
|
|
3MVK
 | | The Crystal Structure of FucU from Bifidobacterium longum to 1.65A | | Descriptor: | GLYCEROL, SODIUM ION, TRIETHYLENE GLYCOL, ... | | Authors: | Stein, A.J, Xu, X, Cui, H, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-05-04 | | Release date: | 2010-05-12 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The Crystal Structure of FucU from Bifidobacterium longum to 1.65A
To be Published
|
|
3MYF
 | |
3MVP
 | | The Crystal Structure of a TetR/AcrR transcriptional regulator from Streptococcus mutans to 1.85A | | Descriptor: | TetR/AcrR transcriptional regulator | | Authors: | Stein, A.J, Xu, X, Cui, H, Chin, S, Savchenko, A, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-05-04 | | Release date: | 2010-05-12 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | The Crystal Structure of a TetR/AcrR transcriptional regulator from Streptococcus mutans to 1.85A
To be Published
|
|
3MY7
 | | The Crystal Structure of the ACDH domain of an Alcohol Dehydrogenase from Vibrio parahaemolyticus to 2.25A | | Descriptor: | Alcohol dehydrogenase/acetaldehyde dehydrogenase, CHLORIDE ION | | Authors: | Stein, A.J, Weger, A, Volkart, L, Gu, M, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2010-05-10 | | Release date: | 2010-06-02 | | Last modified: | 2017-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Crystal Structure of the ACDH domain of an Alcohol Dehydrogenase from Vibrio parahaemolyticus to 2.25A
To be Published
|
|
