7JQA
 
 | | EQADH-NADH-4-BROMOBENZYL ALCOHOL, P21 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, Alcohol dehydrogenase E chain, ... | | Authors: | Plapp, B.V, Ramaswamy, S. | | Deposit date: | 2020-08-10 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Alternative binding modes in abortive NADH-alcohol complexes of horse liver alcohol dehydrogenase.
Arch.Biochem.Biophys., 701, 2021
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7K35
 | | EQADH-NADH-4-METHYLBENZYL ALCOHOL, p21 | | Descriptor: | (4-methylphenyl)methanol, (4R)-2-METHYLPENTANE-2,4-DIOL, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ... | | Authors: | Plapp, B.V, Ramaswamy, S. | | Deposit date: | 2020-09-10 | | Release date: | 2020-09-23 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Alternative binding modes in abortive NADH-alcohol complexes of horse liver alcohol dehydrogenase.
Arch.Biochem.Biophys., 701, 2021
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4DK5
 | | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine inhibitor | | Descriptor: | 4-(2-[(6-methoxypyridin-3-yl)amino]-5-{[4-(methylsulfonyl)piperazin-1-yl]methyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-02-03 | | Release date: | 2012-05-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Structure-based design of a novel series of potent, selective inhibitors of the class I phosphatidylinositol 3-kinases.
J.Med.Chem., 55, 2012
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8G4V
 | | Horse liver alcohol dehydrogense His-51-Gln form complexed with NAD+ and 2,3,4,5,6-pentafluorobenzyl alcohol | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL, Alcohol dehydrogenase E chain, ... | | Authors: | Plapp, B.V, Subramanian, R. | | Deposit date: | 2023-02-10 | | Release date: | 2023-02-22 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Histidine-51 facilitates deprotonation of the zinc-bound ligand during catalysis by horse liver alcohol dehydrogenase
To Be Published
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4FLH
 | | Crystal structure of human PI3K-gamma in complex with AMG511 | | Descriptor: | 4-(2-[(5-fluoro-6-methoxypyridin-3-yl)amino]-5-{(1R)-1-[4-(methylsulfonyl)piperazin-1-yl]ethyl}pyridin-3-yl)-6-methyl-1,3,5-triazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-06-14 | | Release date: | 2012-08-29 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Selective Class I Phosphoinositide 3-Kinase Inhibitors: Optimization of a Series of Pyridyltriazines Leading to the Identification of a Clinical Candidate, AMG 511.
J.Med.Chem., 55, 2012
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4F1S
 | | Crystal structure of human PI3K-gamma in complex with a pyridyl-triazine-sulfonamide inhibitor | | Descriptor: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2012-05-07 | | Release date: | 2012-08-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Synthesis and structure-activity relationships of dual PI3K/mTOR inhibitors based on a 4-amino-6-methyl-1,3,5-triazine sulfonamide scaffold.
Bioorg.Med.Chem.Lett., 22, 2012
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3QK0
 | | Crystal structure of PI3K-gamma in complex with benzothiazole 82 | | Descriptor: | N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-31 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
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3QJZ
 | | Crystal structure of PI3K-gamma in complex with benzothiazole 1 | | Descriptor: | N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-31 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
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5TOL
 | | CRYSTAL STRUCTURE OF BETA-SITE APP-CLEAVING ENZYME 1 COMPLEXED WITH N-(3-((4AS,7AS)-2-AMINO-4,4A,5,6-TETRAHYDRO-7AH-FURO[2,3-D][1,3]THIAZIN-7A-YL)-4-FLUOROPHENYL)-5-BROMO-2-PYRIDINECARBOXAMIDE | | Descriptor: | Beta-secretase 1, N-{3-[(4aR,7aR)-2-amino-4,4a,5,6-tetrahydro-7aH-furo[2,3-d][1,3]thiazin-7a-yl]-4-fluorophenyl}-5-bromopyridine-2-carboxamide | | Authors: | Muckelbauer, J.K. | | Deposit date: | 2016-10-18 | | Release date: | 2016-11-23 | | Last modified: | 2016-12-07 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Discovery of furo[2,3-d][1,3]thiazinamines as beta amyloid cleaving enzyme-1 (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 26, 2016
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5F6Z
 | | Sandercyanin Fluorescent Protein purified from Sander vitreus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BILIVERDINE IX ALPHA, Sandercyanin Fluorescent Protein | | Authors: | Ghosh, S, Yu, C.L, Ferraro, D, Sudha, S, Pal, S, Schaefer, W, Gibson, D.T, Subramanian, R. | | Deposit date: | 2015-12-07 | | Release date: | 2016-09-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.248 Å) | | Cite: | Blue protein with red fluorescence
Proc.Natl.Acad.Sci.USA, 113, 2016
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5ZJM
 | | Crystal structure of N-acetylneuraminate lyase from Fusobacterium nucleatum | | Descriptor: | 1,2-ETHANEDIOL, N-acetylneuraminate lyase | | Authors: | Kumar, J.P, Rao, H, Nayak, V, Subramanian, R. | | Deposit date: | 2018-03-21 | | Release date: | 2019-01-23 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.323 Å) | | Cite: | Crystal structures and kinetics of N-acetylneuraminate lyase from Fusobacterium nucleatum
Acta Crystallogr F Struct Biol Commun, 74, 2018
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4DXH
 | | Horse liver alcohol dehydrogenase complexed with NAD+ and 2,2,2-trifluoroethanol | | Descriptor: | (4R)-2-METHYLPENTANE-2,4-DIOL, Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE (ACIDIC FORM), ... | | Authors: | Plapp, B.V, Ramaswamy, S. | | Deposit date: | 2012-02-27 | | Release date: | 2012-04-11 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Atomic-Resolution Structures of Horse Liver Alcohol Dehydrogenase with NAD(+) and Fluoroalcohols Define Strained Michaelis Complexes.
Biochemistry, 51, 2012
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