Author results

2Q7I
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THE WILD TYPE ANDROGEN RECEPTOR LIGAND BINDING DOMAIN BOUND WITH TESTOSTERONE AND AN AR 20-30 PEPTIDE
Descriptor:Androgen receptor, SULFATE ION, TESTOSTERONE, ...
Authors:Gampe, R.T.
Deposit date:2007-06-06
Release date:2007-07-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Modulation of androgen receptor activation function 2 by testosterone and dihydrotestosterone.
J.Biol.Chem., 282, 2007
2Q7J
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THE WILD TYPE ANDROGEN RECEPTOR LIGAND BINDING DOMAIN BOUND WITH TESTOSTERONE AND A TIF2 BOX 3 COACTIVATOR PEPTIDE 740-753
Descriptor:Androgen receptor, Nuclear receptor coactivator 2, SULFATE ION, ...
Authors:Gampe, R.T.
Deposit date:2007-06-07
Release date:2007-07-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Modulation of androgen receptor activation function 2 by testosterone and dihydrotestosterone.
J.Biol.Chem., 282, 2007
2Q7K
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THE ANDROGEN RECEPTOR PROSTATE CANCER MUTANT H874Y LIGAND BINDING DOMAIN BOUND WITH TESTOSTERONE AND AN AR 20-30 PEPTIDE
Descriptor:Androgen receptor, SULFATE ION, TESTOSTERONE, ...
Authors:Gampe, R.T.
Deposit date:2007-06-07
Release date:2007-07-24
Last modified:2013-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Modulation of androgen receptor activation function 2 by testosterone and dihydrotestosterone.
J.Biol.Chem., 282, 2007
2Q7L
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THE ANDROGEN RECEPTOR PROSTATE CANCER MUTANT H874Y LIGAND BINDING DOMAIN BOUND WITH TESTOSTERONE AND A TIF2 BOX3 COACTIVATOR PEPTIDE 740-753
Descriptor:Androgen receptor, Nuclear receptor coactivator 2, TESTOSTERONE, ...
Authors:Gampe, R.T.
Deposit date:2007-06-07
Release date:2007-07-24
Last modified:2013-05-08
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Modulation of androgen receptor activation function 2 by testosterone and dihydrotestosterone.
J.Biol.Chem., 282, 2007
4G31
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CRYSTAL STRUCTURE OF GSK6414 BOUND TO PERK (R587-R1092, DELETE A660-T867) AT 2.28 A RESOLUTION
Descriptor:Eukaryotic translation initiation factor 2-alpha kinase 3, GLYCEROL, 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2,3-dihydro-1H-indol-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
Authors:Gampe, R.T., Axten, J.M.
Deposit date:2012-07-13
Release date:2012-08-08
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 55, 2012
4G34
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CRYSTAL STRUCTURE OF GSK6924 BOUND TO PERK (R587-R1092, DELETE A660-T867) AT 2.70 A RESOLUTION
Descriptor:Eukaryotic translation initiation factor 2-alpha kinase 3, 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone
Authors:Gampe, R.T., Axten, J.M.
Deposit date:2012-07-13
Release date:2012-08-08
Last modified:2017-07-26
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of 7-Methyl-5-(1-{[3-(trifluoromethyl)phenyl]acetyl}-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2606414), a Potent and Selective First-in-Class Inhibitor of Protein Kinase R (PKR)-like Endoplasmic Reticulum Kinase (PERK).
J.Med.Chem., 55, 2012
4M7I
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CRYSTAL STRUCTURE OF GSK6157 BOUND TO PERK (R587-R1092, DELETE A660-T867) AT 2.34A RESOLUTION
Descriptor:Eukaryotic translation initiation factor 2-alpha kinase 3, 1-[5-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-1H-indol-1-yl]-2-(6-methylpyridin-2-yl)ethanone
Authors:Gampe, R.T., Axten, J.M.
Deposit date:2013-08-12
Release date:2014-09-03
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (2.34 Å)
Cite:Discovery of 5-{4-fluoro-1-[(6-methyl-2-pyridinyl)acetyl]-2,3-dihydro-1H-indol-5-yl}-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (GSK2656157), a Potent and Selective PERK Inhibitor Selected for Preclinical Development
To be Published
2AUX
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CATHEPSIN K COMPLEXED WITH A SEMICARBAZONE INHIBITOR
Descriptor:Cathepsin K, (1R)-2-METHYL-1-(PHENYLMETHYL)PROPYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Authors:Adkison, K.K., Barrett, D.G., Deaton, D.N., Gampe, R.T., Hassell, A.M., Long, S.T., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M.
Deposit date:2005-08-29
Release date:2006-08-08
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
2AUZ
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CATHEPSIN K COMPLEXED WITH A SEMICARBAZONE INHIBITOR
Descriptor:Cathepsin K, SULFATE ION, 1-(PHENYLMETHYL)CYCLOPENTYL[(1S)-1-FORMYLPENTYL]CARBAMATE
Authors:Adkison, K.K., Barrett, D.G., Deaton, D.N., Gampe, R.T., Hassell, A.M., Long, S.T., McFadyen, R.B., Miller, A.B., Miller, L.R., Shewchuk, L.M.
Deposit date:2005-08-29
Release date:2006-08-08
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Semicarbazone-based inhibitors of cathepsin K, are they prodrugs for aldehyde inhibitors?
Bioorg.Med.Chem.Lett., 16, 2006
4Z2A
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CRYSTAL STRUCTURE OF UNGLYCOSYLATED APO HUMAN FURIN @1.89A
Descriptor:Furin, CALCIUM ION, PHOSPHATE ION, ...
Authors:Gampe, R.T., Pearce, K., Reid, R.
Deposit date:2015-03-29
Release date:2016-05-04
Last modified:2019-04-17
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:BacMam production and crystal structure of nonglycosylated apo human furin at 1.89A resolution
Acta Crystallogr.,Sect.F, 2019
1KE5
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CDK2 COMPLEXED WITH N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Descriptor:Cell division protein kinase 2, N-METHYL-4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE
Authors:Bramson, H.N., Corona, J., Davis, S.T., Dickerson, S.H., Edelstein, M., Frye, S.V., Gampe, R.T., Hassell, A.M., Shewchuk, L.M., Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
1KE6
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CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
Descriptor:Cell division protein kinase 2, N-METHYL-{4-[2-(7-OXO-6,7-DIHYDRO-8H-[1,3]THIAZOLO[5,4-E]INDOL-8-YLIDENE)HYDRAZINO]PHENYL}METHANESULFONAMIDE
Authors:Bramson, H.N., Corona, J., Davis, S.T., Dickerson, S.H., Edelstein, M., Frye, S.V., Gampe, R.T., Hassell, A.H., Shewchuk, L.M., Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
1KE7
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CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
Descriptor:Cell division protein kinase 2, 3-{[(2,2-DIOXIDO-1,3-DIHYDRO-2-BENZOTHIEN-5-YL)AMINO]METHYLENE}-5-(1,3-OXAZOL-5-YL)-1,3-DIHYDRO-2H-INDOL-2-ONE
Authors:Bramson, H.N., Corona, J., Davis, S.T., Dickerson, S.H., Edelstein, M., Frye, S.V., Gampe, R.T., Hassell, A.H., Shewchuk, L.M., Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
1KE8
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CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
Descriptor:CELL DIVISION PROTEIN KINASE 2, 4-{[(2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]AMINO}-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
Authors:Bramson, H.N., Corona, J., Davis, S.T., Dickerson, S.H., Edelstein, M., Frye, S.V., Gampe, R.T., Hassell, A.M., Shewchuk, L.M., Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
1KE9
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CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4-({[AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
Descriptor:Cell division protein kinase 2, 3-{[4-([AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
Authors:Bramson, H.N., Corona, J., Davis, S.T., Dickerson, S.H., Edelstein, M., Frye, S.V., Gampe, R.T., Hassell, A.M., Shewchuk, L.M., Kuyper, L.F.
Deposit date:2001-11-14
Release date:2002-05-14
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2 Å)
Cite:Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis.
J.Med.Chem., 44, 2001
3L0E
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X-RAY CRYSTAL STRUCTURE OF A POTENT LIVER X RECEPTOR MODULATOR
Descriptor:Oxysterols receptor LXR-beta, Nuclear receptor coactivator 2, N-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide
Authors:Gampe Jr., R.T.
Deposit date:2009-12-09
Release date:2010-04-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of tertiary sulfonamides as potent liver X receptor antagonists.
J.Med.Chem., 53, 2010
3N00
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CRYSTAL STRUCTURE OF A DELETION MUTANT OF HUMAN REVERBA LIGAND BINDING DOMAIN BOUND WITH AN NCOR ID1 PEPTIDE DETERMINED TO 2.60A
Descriptor:Rev-erbA-alpha, Nuclear receptor corepressor 1
Authors:Gampe, R., Nolte, R.
Deposit date:2010-05-13
Release date:2010-06-30
Last modified:2017-08-16
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure of Rev-erbalpha bound to N-CoR reveals a unique mechanism of nuclear receptor-co-repressor interaction.
Nat.Struct.Mol.Biol., 17, 2010
3B3K
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CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN PPARGAMMA AND THE FULL AGONIST LT175
Descriptor:Peroxisome proliferator-activated receptor gamma, (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
Authors:Pochetti, G., Montanari, R., Mazza, F., Loiodice, F., Fracchiolla, G., Crestani, M., Godio, C.
Deposit date:2007-10-22
Release date:2008-10-28
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structure of the Peroxisome Proliferator-Activated Receptor gamma (PPARgamma) Ligand Binding Domain Complexed with a Novel Partial Agonist: A New Region of the Hydrophobic Pocket Could Be Exploited for Drug Design
J.Med.Chem., 51, 2008
1CYA
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NMR STUDIES OF (U-13C)CYCLOSPORIN A BOUND TO CYCLOPHILIN: BOUND CONFORMATION AND PORTIONS OF CYCLOSPORIN INVOLVED IN BINDING
Descriptor:CYCLOSPORIN A
Authors:Fesik, S.W.
Deposit date:1992-02-24
Release date:1994-01-31
Last modified:2012-12-12
Method:SOLUTION NMR
Cite:NMR Studies of [U-13C]Cyclosporin a Bound to Cyclophilin: Bound Conformation and Portions of Cyclosporin Involved in Binding.
Biochemistry, 30, 1991
1CYB
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NMR STUDIES OF (U-13C)CYCLOSPORIN A BOUND TO CYCLOPHILIN: BOUND CONFORMATION AND PORTIONS OF CYCLOSPORIN INVOLVED IN BINDING
Descriptor:CYCLOSPORIN A
Authors:Fesik, S.W.
Deposit date:1992-02-24
Release date:1994-01-31
Last modified:2012-12-12
Method:SOLUTION NMR
Cite:NMR Studies of [U-13C]Cyclosporin a Bound to Cyclophilin: Bound Conformation and Portions of Cyclosporin Involved in Binding.
Biochemistry, 30, 1991
3CDP
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CRYSTAL STRUCTURE OF PPAR-GAMMA LBD COMPLEXED WITH A PARTIAL AGONIST, ANALOGUE OF CLOFIBRIC ACID
Descriptor:Peroxisome proliferator-activated receptor gamma, (2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid
Authors:Pochetti, G., Montanari, R., Mazza, F.
Deposit date:2008-02-27
Release date:2009-01-13
Last modified:2013-12-25
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Synthesis, biological evaluation and molecular investigation of fluorinated peroxisome proliferator-activated receptors alpha/gamma dual agonists
Bioorg.Med.Chem., 20, 2012
3CDS
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CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN PPAR-GAMMA AND THE AGONIST LT248 (CLOFIBRIC ACID ANALOGUE)
Descriptor:Peroxisome proliferator-activated receptor gamma, (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
Authors:Pochetti, G., Montanari, R., Mazza, F.
Deposit date:2008-02-27
Release date:2008-12-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Crystal Structure of the Peroxisome Proliferator-Activated Receptor gamma (PPARgamma) Ligand Binding Domain Complexed with a Novel Partial Agonist: A New Region of the Hydrophobic Pocket Could Be Exploited for Drug Design
J.Med.Chem., 51, 2008
3D6D
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CRYSTAL STRUCTURE OF THE COMPLEX BETWEEN PPARGAMMA LBD AND THE LT175(R-ENANTIOMER)
Descriptor:Peroxisome proliferator-activated receptor gamma, (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid
Authors:Pochetti, G., Montanari, R.
Deposit date:2008-05-19
Release date:2008-12-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal Structure of the Peroxisome Proliferator-Activated Receptor gamma (PPARgamma) Ligand Binding Domain Complexed with a Novel Partial Agonist: A New Region of the Hydrophobic Pocket Could Be Exploited for Drug Design
J.Med.Chem., 51, 2008