Author results

2Q1L
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DESIGN AND SYNTHESIS OF PYRROLE-BASED, HEPATOSELECTIVE HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Authors:Pavlovsky, A., Pfefferkorn, J.A., Harris, M.S., Finzel, B.C.
Deposit date:2007-05-24
Release date:2007-07-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Design and synthesis of hepatoselective, pyrrole-based HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2Q6B
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DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[3-(4-FLUOROPHENYL)-1-ISOPROPYL-8-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDROPYRROLO[2,3-C]AZEPIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Authors:Pavlovsky, A., Pfefferkorn, J.A., Harris, M.S., Finzel, B.C.
Deposit date:2007-06-04
Release date:2007-07-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2Q6C
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DESIGN AND SYNTHESIS OF NOVEL, CONFORMATIONALLY RESTRICTED HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[1-(4-FLUOROPHENYL)-3-ISOPROPYL-4-OXO-5-PHENYL-4,5-DIHYDRO-3H-PYRROLO[2,3-C]QUINOLIN-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Authors:Pavlovsky, A., Pfefferkorn, J.A., Harris, M.S., Finzel, B.C.
Deposit date:2007-06-04
Release date:2007-07-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Design and synthesis of novel, conformationally restricted HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
2R4F
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SUBSTITUTED PYRAZOLES AS HEPATSELECTIVE HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[1-(4-fluorophenyl)-4-(1-methylethyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Pfefferkorn, J.A., Harris, M.S., Finzel, B.C.
Deposit date:2007-08-31
Release date:2008-04-29
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Substituted pyrazoles as hepatoselective HMG-CoA reductase inhibitors: discovery of (3R,5R)-7-[2-(4-fluoro-phenyl)-4-isopropyl-5-(4-methyl-benzylcarbamoyl)-2H-pyrazol-3-yl]-3,5-dihydroxyheptanoic acid (PF-3052334) as a candidate for the treatment of hypercholesterolemia.
J.Med.Chem., 51, 2008
3CCT
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CCW
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CCZ
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[2-(4-fluorophenyl)-4-{[(1S)-2-hydroxy-1-phenylethyl]carbamoyl}-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CD0
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CD5
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, SULFATE ION, (3R,5R)-7-[3-(biphenyl-4-ylcarbamoyl)-2-ethyl-5,6,7,8-tetrahydrocyclohepta[b]pyrrol-1(4H)-yl]-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.39 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CD7
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[5-(ANILINOCARBONYL)-3,4-BIS(4-FLUOROPHENYL)-1-ISOPROPYL-1H-PYRROL-2-YL]-3,5-DIHYDROXYHEPTANOIC ACID
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CDA
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-{3-(4-fluorophenyl)-1-(1-methylethyl)-4-phenyl-5-[(4-sulfamoylphenyl)carbamoyl]-1H-pyrrol-2-yl}-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3CDB
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THERMODYNAMIC AND STRUCTURE GUIDED DESIGN OF STATIN HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-{3-[(4-carbamoylphenyl)sulfamoyl]-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid
Authors:Pavlovsky, A., Sarver, R.W., Harris, M.S., Finzel, B.C.
Deposit date:2008-02-26
Release date:2008-06-17
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme a reductase.
J.Med.Chem., 51, 2008
3EQB
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ...
Authors:Ohren, J.F., Pavlovsky, A., Zhang, E.
Deposit date:2008-09-30
Release date:2008-11-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.62 Å)
Cite:2-Alkylamino- and alkoxy-substituted 2-amino-1,3,4-oxadiazoles-O-Alkyl benzohydroxamate esters replacements retain the desired inhibition and selectivity against MEK (MAP ERK kinase).
Bioorg.Med.Chem.Lett., 18, 2008
1RCB
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CRYSTAL STRUCTURE OF HUMAN RECOMBINANT INTERLEUKIN-4 AT 2.25 ANGSTROMS RESOLUTION
Descriptor:INTERLEUKIN-4
Authors:Wlodawer, A., Pavlovsky, A., Gustchina, A.
Deposit date:1992-08-26
Release date:1993-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Crystal structure of human recombinant interleukin-4 at 2.25 A resolution.
FEBS Lett., 309, 1992
1S9I
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 2 (MEK2)IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 2, MAGNESIUM ION, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Ohren, J.F., Chen, H., Pavlovsky, A., Whitehead, C., Yan, C., McConnell, P., Delaney, A., Dudley, D.T., Sebolt-Leopold, J., Hasemann, C.A.
Deposit date:2004-02-04
Release date:2004-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Nat.Struct.Mol.Biol., 11, 2004
1S9J
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Ohren, J.F., Chen, H., Pavlovsky, A., Whitehead, C., Yan, C., McConnell, P., Delaney, A., Dudley, D.T., Sebolt-Leopold, J., Hasemann, C.A.
Deposit date:2004-02-04
Release date:2004-11-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Structures of human MAP kinase kinase 1 (MEK1) and MEK2 describe novel noncompetitive kinase inhibition.
Nat.Struct.Mol.Biol., 11, 2004
1QIB
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CRYSTAL STRUCTURE OF GELATINASE A CATALYTIC DOMAIN
Descriptor:72 kDa type IV collagenase, ZINC ION, CALCIUM ION
Authors:Dhanaraj, V., Williams, M.G., Ye, Q.-Z., Molina, F., Johnson, L.L., Ortwine, D.F., Pavlovsky, A., Rubin, J.R., Skeean, R.W., White, A.D., Humblet, C., Hupe, D.J., Blundell, T.L.
Deposit date:1999-06-11
Release date:1999-11-19
Last modified:2017-05-31
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:X-ray structure of gelatinase A catalytic domain complexed with a hydroxamate inhibitor
Croatica Chemica Acta, 72, 1999
2O4H
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HUMAN BRAIN ASPARTOACYLASE COMPLEX WITH INTERMEDIATE ANALOG (N-PHOSPHONOMETHYL-L-ASPARTATE)
Descriptor:Aspartoacylase, ZINC ION, N-[HYDROXY(METHYL)PHOSPHORYL]-L-ASPARTIC ACID
Authors:Le Coq, J., Pavlovsky, A., Sanishvili, R., Viola, R.E.
Deposit date:2006-12-04
Release date:2007-11-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Examination of the Mechanism of Human Brain Aspartoacylase through the Binding of an Intermediate Analogue.
Biochemistry, 47, 2008
2O53
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CRYSTAL STRUCTURE OF APO-ASPARTOACYLASE FROM HUMAN BRAIN
Descriptor:Aspartoacylase, ZINC ION, PHOSPHATE ION
Authors:Le Coq, J., Pavlovsky, A., Sanishvili, R., Viola, R.E.
Deposit date:2006-12-05
Release date:2007-11-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Examination of the Mechanism of Human Brain Aspartoacylase through the Binding of an Intermediate Analogue.
Biochemistry, 47, 2008
3DY7
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X-RAY STRUCTURE OF THE HUMAN MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1 (MEK1) IN A COMPLEX WITH LIGAND AND MGATP
Descriptor:Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ADENOSINE-5'-TRIPHOSPHATE, ...
Authors:Ohren, J.F., Pavlovsky, A., Zhang, E.
Deposit date:2008-07-25
Release date:2009-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Beyond the MEK-pocket: can current MEK kinase inhibitors be utilized to synthesize novel type III NCKIs? Does the MEK-pocket exist in kinases other than MEK?
Bioorg.Med.Chem.Lett., 19, 2009
3HSK
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CRYSTAL STRUCTURE OF ASPARTATE SEMIALDEHYDE DEHYDROGENASE WITH NADP FROM CANDIDA ALBICANS
Descriptor:Aspartate-semialdehyde dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
Authors:Arachea, B.T., Pavlovsky, A., Liu, X., Viola, R.E.
Deposit date:2009-06-10
Release date:2010-02-02
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Expansion of the aspartate beta-semialdehyde dehydrogenase family: the first structure of a fungal ortholog.
Acta Crystallogr.,Sect.D, 66, 2010
1BKL
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SELF-ASSOCIATED APO SRC SH2 DOMAIN
Descriptor:PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN
Authors:Holland, D.R., Rubin, J.R.
Deposit date:1997-05-02
Release date:1997-07-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Novel Pp60Src Sh2 Domain Crystal Structures: A 2.0 Angstrom Co-Crystal Structure of a D-Amino Acid Substituted Phosphopeptide Complex and a 2.1 Angstrom Apo Structure Displaying Self-Association
To be Published
1BKM
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COCRYSTAL STRUCTURE OF D-AMINO ACID SUBSTITUTED PHOSPHOPEPTIDE COMPLEX
Descriptor:PP60 V-SRC TYROSINE KINASE TRANSFORMING PROTEIN, [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL-3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE
Authors:Holland, D.R., Rubin, J.R.
Deposit date:1997-05-02
Release date:1997-07-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-Based Design of a Novel Series of Nonpeptide Ligands that Bind to the Pp60Src Sh2 Domain
J.Am.Chem.Soc., 119, 1997
3BGL
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HEPATOSELECTIVITY OF STATINS: DESIGN AND SYNTHESIS OF 4-SULFAMOYL PYRROLES AS HMG-COA REDUCTASE INHIBITORS
Descriptor:3-hydroxy-3-methylglutaryl-coenzyme A reductase, (3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-4-(morpholin-4-ylsulfonyl)-3-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Authors:Finzel, B.C., Pavlovsky, A., Park, W.K.C.
Deposit date:2007-11-26
Release date:2008-01-29
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.225 Å)
Cite:Hepatoselectivity of statins: design and synthesis of 4-sulfamoyl pyrroles as HMG-CoA reductase inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
2HMF
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STRUCTURE OF A THREONINE SENSITIVE ASPARTOKINASE FROM METHANOCOCCUS JANNASCHII COMPLEXED WITH MG-ADP AND ASPARTATE
Descriptor:Probable aspartokinase, MAGNESIUM ION, ADENOSINE-5'-DIPHOSPHATE, ...
Authors:Faehnle, C.R., Viola, R.E.
Deposit date:2006-07-11
Release date:2006-10-17
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:The initial step in the archaeal aspartate biosynthetic pathway catalyzed by a monofunctional aspartokinase.
Acta Crystallogr.,Sect.F, 62, 2006
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