Author results

1Q2P
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SHV-1 CLASS A BETA-LACTAMASE COMPLEXED WITH PENEM WAY185229
Descriptor:beta-lactamase SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID
Authors:Nukaga, M., Venkatesan, A.M., Mansour, T.S., Hujer, A., Bonomo, R.A., Knox, J.R.
Deposit date:2003-07-25
Release date:2004-09-14
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates
J.Med.Chem., 47, 2004
1Q2Q
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ENTEROBACTER CLOACAE GC1 CLASS C BETA-LACTAMASE COMPLEXED WITH PENEM WAY185229
Descriptor:class C beta-lactamase, (6,7-DIHYDRO-5H-CYCLOPENTA[D]IMIDAZO[2,1-B]THIAZOL-2-YL]-4,7-DIHYDRO[1,4]THIAZEPINE-3,6-DICARBOXYLIC ACID, GLYCEROL
Authors:Nukaga, M., Venkatesan, A.M., Mansour, T.S., Hujer, A., Bonomo, R.A., Knox, J.R.
Deposit date:2003-07-25
Release date:2004-09-14
Last modified:2011-11-16
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structure-activity relationship of 6-methylidene penems bearing tricyclic heterocycles as broad-spectrum beta-lactamase inhibitors: crystallographic structures show unexpected binding of 1,4-thiazepine intermediates
J.Med.Chem., 47, 2004
2GC8
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STRUCTURE OF A PROLINE SULFONAMIDE INHIBITOR BOUND TO HCV NS5B POLYMERASE
Descriptor:RNA-directed RNA polymerase, 1-[(2-AMINO-4-CHLORO-5-METHYLPHENYL)SULFONYL]-L-PROLINE
Authors:Gopalsamy, A., Chopra, R., Lim, K., Ciszewski, G., Shi, M., Curran, K.J., Sukits, S.F., Svenson, K., Bard, J., Ellingboe, J.W., Agarwal, A., Krishnamurthy, G., Howe, A.Y., Orlowski, M., Feld, B., O'connell, J., Mansour, T.S.
Deposit date:2006-03-13
Release date:2006-06-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery of Proline Sulfonamides as Potent and Selective Hepatitis C Virus NS5b Polymerase Inhibitors. Evidence for a New NS5b Polymerase Binding Site.
J.Med.Chem., 49, 2006
1ONG
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SHV-1 BETA-LACTAMASE WITH A PENEM INHIBITOR
Descriptor:BETA-LACTAMASE SHV-1, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID
Authors:Nukaga, M., Mayama, K., Bonomo, R.A., Knox, J.R.
Deposit date:2003-02-27
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.1 Å)
Cite:Inhibition of Class A and Class C Beta-Lactamases by Penems: Crystallographic Structures of a Novel 1,4-Thiazepine Intermediate
Biochemistry, 42, 2003
1ONH
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GC1 BETA-LACTAMASE WITH A PENEM INHIBITOR
Descriptor:class C beta-lactamase, 7-(5,6-DIHYDRO-8H-IMIDAZO[2,1-C][1,4]OXAZIN-2-YL)-6-FORMYL-2,7-DIHYDRO- [1,4]THIAZEPINE-3-CARBOXYLIC ACID, GLYCEROL
Authors:Nukaga, M., Nukaga, K., Knox, J.R.
Deposit date:2003-02-27
Release date:2003-12-09
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:Inhibition of Class A and Class C Beta-Lactamases by Penems: Crystallographic Structures of a Novel 1,4-Thiazepine Intermediate
Biochemistry, 42, 2003
2QBP
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CRYSTAL STRUCTURE OF PTP1B-INHIBITOR COMPLEX
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 5-(3-{[1-(BENZYLSULFONYL)PIPERIDIN-4-YL]AMINO}PHENYL)-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
Authors:Xu, W.
Deposit date:2007-06-18
Release date:2008-03-18
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
2QBQ
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CRYSTAL STRUCTURE OF PTP1B-INHIBITOR COMPLEX
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 4-BROMO-3-(CARBOXYMETHOXY)-5-{3-[(3,3,5,5-TETRAMETHYLCYCLOHEXYL)AMINO]PHENYL}THIOPHENE-2-CARBOXYLIC ACID
Authors:Xu, W.
Deposit date:2007-06-18
Release date:2008-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
2QBR
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CRYSTAL STRUCTURE OF PTP1B-INHIBITOR COMPLEX
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
Authors:Xu, W.
Deposit date:2007-06-18
Release date:2008-03-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
2QBS
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CRYSTAL STRUCTURE OF PTP1B-INHIBITOR COMPLEX
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
Authors:Xu, W.
Deposit date:2007-06-18
Release date:2008-03-18
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
J.Med.Chem., 50, 2007
2QE2
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STRUCTURE OF HCV NS5B BOUND TO AN ANTHRANILIC ACID INHIBITOR
Descriptor:RNA-directed RNA polymerase, 2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID
Authors:Chopra, R., Svenson, K., Bard, J.
Deposit date:2007-06-22
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.9 Å)
Cite:Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
J.Med.Chem., 50, 2007
2QE5
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STRUCTURE OF HCV NS5B BOUND TO AN ANTHRANILIC ACID INHIBITOR
Descriptor:RNA-directed RNA polymerase, 2-{[(4-CHLOROPHENOXY)ACETYL]AMINO}BENZOIC ACID
Authors:Chopra, R., Svenson, K., Bard, J.
Deposit date:2007-06-22
Release date:2007-10-02
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
J.Med.Chem., 50, 2007
2ZMM
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CRYSTAL STRUCTURE OF PTP1B-INHIBITOR COMPLEX
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, MAGNESIUM ION, CHLORIDE ION, ...
Authors:Xu, W., Wu, J.
Deposit date:2008-04-19
Release date:2008-10-07
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based optimization of protein tyrosine phosphatase-1 B inhibitors: capturing interactions with arginine 24
Chemmedchem, 3, 2008
2ZN7
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CRYSTAL STRUCTURES OF PTP1B-INHIBITOR COMPLEXES
Descriptor:Tyrosine-protein phosphatase non-receptor type 1, 4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid
Authors:Xu, W., Wu, J.
Deposit date:2008-04-22
Release date:2008-10-07
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure-based optimization of protein tyrosine phosphatase-1 B inhibitors: capturing interactions with arginine 24
Chemmedchem, 3, 2008
3H6K
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CRYSTAL STRUCTURE OF HUMAN 11-BETA-HYDROXYSTEROID-DEHYDROGENASE BOUND TO AN ORTHO-CHLRO-SULFONYL-PIPERAZINE INHIBITOR
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, 3-chloro-4-({(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl}sulfonyl)benzamide
Authors:Bard, J., Svenson, K.
Deposit date:2009-04-23
Release date:2009-12-01
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.187 Å)
Cite:Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model.
J.Med.Chem., 52, 2009
3HFG
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CRYSTAL STRUCTURE OF HUMAN 11-BETA-HYDROXYSTEROID-DEHYDROGENASE BOUND TO AN SULFONYL-PIPERAZINE INHIBITOR
Descriptor:Corticosteroid 11-beta-dehydrogenase isozyme 1, (2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-{[3-(1H-1,2,4-triazol-1-yl)phenyl]sulfonyl}piperazine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Bard, J., Svenson, K.
Deposit date:2009-05-11
Release date:2009-09-29
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Efficacious 11beta-hydroxysteroid dehydrogenase type I inhibitors in the diet-induced obesity mouse model.
J.Med.Chem., 52, 2009
3IBE
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CRYSTAL STRUCTURE OF A PYRAZOLOPYRIMIDINE INHIBITOR BOUND TO PI3 KINASE GAMMA
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, 1-(4-{4-morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
Authors:Bard, J., Svenson, K.
Deposit date:2009-07-15
Release date:2009-09-01
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.798 Å)
Cite:ATP-Competitive Inhibitors of the Mammalian Target of Rapamycin: Design and Synthesis of Highly Potent and Selective Pyrazolopyrimidines.
J.Med.Chem., 52, 2009
3LJ3
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PI3-KINASE-GAMMA WITH A PYRROLOPYRIDINE-BENZOFURAN INHIBITOR
Descriptor:Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, (2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one
Authors:Bard, J., Svenson, K.
Deposit date:2010-01-25
Release date:2010-04-14
Last modified:2012-02-29
Method:X-RAY DIFFRACTION (2.43 Å)
Cite:Discovery and optimization of 2-(4-substituted-pyrrolo[2,3-b]pyridin-3-yl)methylene-4-hydroxybenzofuran-3(2H)-ones as potent and selective ATP-competitive inhibitors of the mammalian target of rapamycin (mTOR).
Bioorg.Med.Chem.Lett., 20, 2010