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4CBT
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DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION OF POTENT AND SELECTIVE CLASS IIA HDAC INHIBITORS AS A POTENTIAL THERAPY FOR HUNTINGTON'S DISEASE
Descriptor:HISTONE DEACETYLASE 4, (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, ZINC ION
Authors:Burli, R.W., Luckhurst, C.A., Aziz, O., Matthews, K.L., Yates, D., Lyons, K.A., Beconi, M., McAllister, G., Breccia, P., Stott, A.J., Penrose, S.D., Wall, M., Lamers, M., Leonard, P., Mueller, I., Richardson, C.M., Jarvis, R., Stones, L., Hughes, S., Wishart, G., Haughan, A.F., O'Connell, C., Mead, T., McNeil, H., Vann, J., Mangette, J., Maillard, M., Beaumont, V., Munoz-Sanjuan, I., Dominguez, C.
Deposit date:2013-10-16
Release date:2013-12-11
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
4CBY
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DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION OF POTENT AND SELECTIVE CLASS IIA HDAC INHIBITORS AS A POTENTIAL THERAPY FOR HUNTINGTON'S DISEASE
Descriptor:HISTONE DEACETYLASE 4, (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, ZINC ION, ...
Authors:Burli, R.W., Luckhurst, C.A., Aziz, O., Matthews, K.L., Yates, D., Lyons, K.A., Beconi, M., McAllister, G., Breccia, P., Stott, A.J., Penrose, S.D., Wall, M., Lamers, M., Leonard, P., Mueller, I., Richardson, C.M., Jarvis, R., Stones, L., Hughes, S., Wishart, G., Haughan, A.F., O'Connell, C., Mead, T., McNeil, H., Vann, J., Mangette, J., Maillard, M., Beaumont, V., Munoz-Sanjuan, I., Dominguez, C.
Deposit date:2013-10-17
Release date:2013-12-11
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
1EHS
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THE STRUCTURE OF ESCHERICHIA COLI HEAT-STABLE ENTEROTOXIN B BY NUCLEAR MAGNETIC RESONANCE AND CIRCULAR DICHROISM
Descriptor:HEAT-STABLE ENTEROTOXIN B
Authors:Sukumar, M., Rizo, J., Wall, M., Dreyfus, L.A., Kupersztoch, Y.M., Gierasch, L.M.
Deposit date:1995-06-13
Release date:1995-09-15
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:The structure of Escherichia coli heat-stable enterotoxin b by nuclear magnetic resonance and circular dichroism.
Protein Sci., 4, 1995
2QKU
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THE 5TH PDZ DOMAIN OF INAD IN 10MM DTT
Descriptor:Inactivation-no-after-potential D protein, GLYCEROL
Authors:Ranganathan, R., Socolich, M., Wall, M.
Deposit date:2007-07-11
Release date:2007-11-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Dynamic Scaffolding in a G Protein-Coupled Signaling System.
Cell(Cambridge,Mass.), 131, 2007
3HMV
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CATALYTIC DOMAIN OF HUMAN PHOSPHODIESTERASE 4B2B IN COMPLEX WITH A TETRAHYDROBENZOTHIOPHENE INHIBITOR
Descriptor:cAMP-specific 3',5'-cyclic phosphodiesterase 4B, ZINC ION, MAGNESIUM ION, ...
Authors:Somers, D.O., Neu, M.
Deposit date:2009-05-29
Release date:2010-06-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Identification of PDE4B Over 4D subtype-selective inhibitors revealing an unprecedented binding mode
Bioorg.Med.Chem., 17, 2009
5HG5
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EGFR (L858R, T790M, V948R) IN COMPLEX WITH N-{3-[(2-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)OXY]PHENYL}PROP-2-ENAMIDE
Descriptor:Epidermal growth factor receptor, N-{3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}propanamide, SULFATE ION, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.52 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG7
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EGFR (L858R, T790M, V948R) IN COMPLEX WITH 1-{(3R,4R)-3-[5-CHLORO-2-(1-METHYL-1H-PYRAZOL-4-YLAMINO)-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YLOXYMETHYL]-4-METHOXY-PYRROLIDIN-1-YL}PROPENONE (PF-06459988)
Descriptor:Epidermal growth factor receptor, 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, SULFATE ION
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-01-27
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG8
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EGFR (L858R, T790M, V948R) IN COMPLEX WITH N-[3-({2-[(1-METHYL-1H-PYRAZOL-4-YL)AMINO]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL}OXY)PHENYL]PROP-2-ENAMIDE
Descriptor:Epidermal growth factor receptor, N-[3-({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)phenyl]propanamide, SULFATE ION, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.42 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
5HG9
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EGFR (L858R, T790M, V948R) IN COMPLEX WITH 1-[(3R,4R)-3-[({2-[(1-METHYL-1H-PYRAZOL-4-YL)AMINO]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL}OXY)METHYL]-4-(TRIFLUOROMETHYL)PYRROLIDIN-1-YL]PROP-2-EN-1-ONE
Descriptor:Epidermal growth factor receptor, 1-[(3R,4R)-3-[({2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one, SULFATE ION, ...
Authors:Gajiwala, K.S.
Deposit date:2016-01-08
Release date:2016-02-03
Last modified:2016-03-23
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
3ML8
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DISCOVERY OF THE HIGHLY POTENT PI3K/MTOR DUAL INHIBITOR PF-04691502 THROUGH STRUCTURE BASED DRUG DESIGN
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 8-cyclopentyl-6-[3-(hydroxymethyl)phenyl]-4-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Authors:Knighton, D.R.
Deposit date:2010-04-16
Release date:2010-06-02
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
3ML9
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DISCOVERY OF THE HIGHLY POTENT PI3K/MTOR DUAL INHIBITOR PF-04691502 THROUGH STRUCTURE BASED DRUG DESIGN
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 2-amino-8-[trans-4-(2-hydroxyethoxy)cyclohexyl]-6-(6-methoxypyridin-3-yl)-4-methylpyrido[2,3-d]pyrimidin-7(8H)-one
Authors:Knighton, D.R.
Deposit date:2010-04-16
Release date:2010-06-02
Last modified:2014-07-09
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
4HVB
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CATALYTIC UNIT OF PI3KG IN COMPLEX WITH PI3K/MTOR DUAL INHIBITOR PF-04979064
Descriptor:Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, 1-{1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl}-3-methyl-8-(6-methylpyridin-3-yl)-1,3-dihydro-2H-imidazo[4,5-c][1,5]naphthyridin-2-one
Authors:Knighton, D.R., Cheng, H.
Deposit date:2012-11-05
Release date:2013-11-20
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Discovery of the Highly Potent PI3K/mTOR Dual Inhibitor PF-04979064 through Structure-Based Drug Design.
ACS Med Chem Lett, 4, 2013
6FYZ
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DEVELOPMENT AND CHARACTERIZATION OF A CNS-PENETRANT BENZHYDRYL HYDROXAMIC ACID CLASS IIA HISTONE DEACETYLASE INHIBITOR
Descriptor:Histone deacetylase 4, (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide, ZINC ION, ...
Authors:Luckhurst, C.A., Maillard, M.C., Dominguez, C.
Deposit date:2018-03-13
Release date:2018-12-05
Last modified:2018-12-26
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor.
Bioorg. Med. Chem. Lett., 29, 2019