Author results

1C2T
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NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF E. COLI GAR TRANSFORMYLASE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID.
Descriptor:GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID, GLYCINAMIDE RIBONUCLEOTIDE
Authors:Greasley, S.E., Yamashita, M.M., Cai, H., Benkovic, S.J., Boger, D.L., Wilson, I.A.
Deposit date:1999-07-26
Release date:2000-01-05
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:New insights into inhibitor design from the crystal structure and NMR studies of Escherichia coli GAR transformylase in complex with beta-GAR and 10-formyl-5,8,10-trideazafolic acid.
Biochemistry, 38, 1999
1C3E
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NEW INSIGHTS INTO INHIBITOR DESIGN FROM THE CRYSTAL STRUCTURE AND NMR STUDIES OF E. COLI GAR TRANSFORMYLATE IN COMPLEX WITH BETA-GAR AND 10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID.
Descriptor:GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, 2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL)-1-CARBOXY-ETHYL]-BENZOYLAMINO}-PENTANEDIOIC ACID, GLYCINAMIDE RIBONUCLEOTIDE
Authors:Greasley, S.E., Yamashita, M.M., Cai, H., Benkovic, S.J., Boger, D.L., Wilson, I.A.
Deposit date:1999-07-27
Release date:1999-12-29
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:New insights into inhibitor design from the crystal structure and NMR studies of Escherichia coli GAR transformylase in complex with beta-GAR and 10-formyl-5,8,10-trideazafolic acid.
Biochemistry, 38, 1999
1RRF
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NON-MYRISTOYLATED RAT ADP-RIBOSYLATION FACTOR-1 COMPLEXED WITH GDP, MONOMERIC CRYSTAL FORM
Descriptor:RAT ADP-RIBOSYLATION FACTOR-1, MAGNESIUM ION, GUANOSINE-5'-DIPHOSPHATE
Authors:Greasley, S.E., Jhoti, H., Bax, B.
Deposit date:1995-12-16
Release date:1996-06-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:The structure of rat ADP-ribosylation factor-1 (ARF-1) complexed to GDP determined from two different crystal forms.
Nat.Struct.Biol., 2, 1995
1RRG
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NON-MYRISTOYLATED RAT ADP-RIBOSYLATION FACTOR-1 COMPLEXED WITH GDP, DIMERIC CRYSTAL FORM
Descriptor:RAT ADP-RIBOSYLATION FACTOR-1, MAGNESIUM ION, GUANOSINE-5'-DIPHOSPHATE
Authors:Greasley, S.E., Jhoti, H., Bax, B.
Deposit date:1995-12-16
Release date:1996-06-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:The structure of rat ADP-ribosylation factor-1 (ARF-1) complexed to GDP determined from two different crystal forms.
Nat.Struct.Biol., 2, 1995
1G8M
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CRYSTAL STRUCTURE OF AVIAN ATIC, A BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME IN PURINE BIOSYNTHESIS AT 1.75 ANG. RESOLUTION
Descriptor:AICAR TRANSFORMYLASE-IMP CYCLOHYDROLASE, POTASSIUM ION, GUANOSINE-5'-MONOPHOSPHATE
Authors:Greasley, S.E., Horton, P., Beardsley, G.P., Benkovic, S.J., Wilson, I.A.
Deposit date:2000-11-17
Release date:2001-04-27
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Crystal structure of a bifunctional transformylase and cyclohydrolase enzyme in purine biosynthesis.
Nat.Struct.Biol., 8, 2001
1JKX
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UNEXPECTED FORMATION OF AN EPOXIDE-DERIVED MULTISUBSTRATE ADDUCT INHIBITOR ON THE ACTIVE SITE OF GAR TRANSFORMYLASE
Descriptor:PHOSPHORIBOSYLGLYCINAMIDE FORMYLTRANSFERASE, N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY-QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE
Authors:Greasley, S.E., Marsilje, T.H., Cai, H., Baker, S., Benkovic, S.J., Boger, D.L., Wilson, I.A.
Deposit date:2001-07-13
Release date:2001-11-30
Last modified:2018-05-30
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Unexpected formation of an epoxide-derived multisubstrate adduct inhibitor on the active site of GAR transformylase.
Biochemistry, 40, 2001
6DKB
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CRYSTAL STRUCTURE OF TRK-A IN COMPLEX WITH THE PAN-TRK KINASE INHIBITOR, COMPOUND 10B.
Descriptor:High affinity nerve growth factor receptor, 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-5-(1-methyl-1H-imidazol-4-yl)pyridine-3-carboxamide
Authors:Greasley, S.E., Johnson, E., Kraus, M.L., Cronin, C.N.
Deposit date:2018-05-29
Release date:2018-07-11
Last modified:2018-08-15
Method:X-RAY DIFFRACTION (2.68 Å)
Cite:Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
6DKG
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CRYSTAL STRUCTURE OF TRK-A IN COMPLEX WITH THE PAN-TRK KINASE INHIBITOR, COMPOUND 13B.
Descriptor:High affinity nerve growth factor receptor, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide
Authors:Greasley, S.E., Johnson, E., Kraus, M.L., Cronin, C.N.
Deposit date:2018-05-29
Release date:2018-07-11
Last modified:2018-08-15
Method:X-RAY DIFFRACTION (2.53 Å)
Cite:Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
6DKI
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CRYSTAL STRUCTURE OF TRK-A IN COMPLEX WITH THE PAN-TRK KINASE INHIBITOR, COMPOUND 19.
Descriptor:High affinity nerve growth factor receptor, 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one, 6-amino-5-{[(3S)-4,4-difluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}pyrrolidin-3-yl]oxy}-N-methylpyridine-3-carboxamide
Authors:Greasley, S.E., Johnson, E., Kraus, M.L., Cronin, C.N.
Deposit date:2018-05-29
Release date:2018-07-11
Last modified:2018-08-15
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
6DKW
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CRYSTAL STRUCTURE OF TRK-A IN COMPLEX WITH THE PAN-TRK KINASE INHIBITOR, COMPOUND 3.
Descriptor:Tyrosine-protein kinase receptor, 5-(1-methyl-1H-imidazol-4-yl)-2-[(1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl)oxy]benzamide
Authors:Greasley, S.E., Brown, D.
Deposit date:2018-05-31
Release date:2018-07-11
Last modified:2018-08-15
Method:X-RAY DIFFRACTION (2.91 Å)
Cite:Discovery of Potent, Selective, and Peripherally Restricted Pan-Trk Kinase Inhibitors for the Treatment of Pain.
J. Med. Chem., 61, 2018
4DCH
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INSIGHTS INTO GLUCOKINASE ACTIVATION MECHANISM: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS
Descriptor:Glucokinase, ALPHA-D-GLUCOSE, (2R)-3-cyclopentyl-2-[4-(methylsulfonyl)phenyl]-N-(1,3-thiazol-2-yl)propanamide, ...
Authors:Greasley, S.E., Hickey, M., Feng, J., Garcia, E.
Deposit date:2012-01-17
Release date:2012-02-08
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Insights into Mechanism of Glucokinase Activation: OBSERVATION OF MULTIPLE DISTINCT PROTEIN CONFORMATIONS.
J.Biol.Chem., 287, 2012
6D1Y
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CRYSTAL STRUCTURE OF TYROSINE-PROTEIN KINASE RECEPTOR IN COMPLEX WITH 2,4-DICHLORO-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)BENZAMIDE INHIBITOR
Descriptor:High affinity nerve growth factor receptor, 2,4-dichloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
Authors:Greasley, S.E., Johnson, E., Kraus, M.L., Cronin, C.N.
Deposit date:2018-04-12
Release date:2018-05-02
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (1.93 Å)
Cite:Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
6D1Z
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CRYSTAL STRUCTURE OF TYROSINE-PROTEIN KINASE RECEPTOR IN COMPLEX WITH 5-(4-FLUOROPHENYL)THIENO[2,3-D]PYRIMIDIN-4(3H)-ONE INHIBITOR
Descriptor:High affinity nerve growth factor receptor, 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, GLYCEROL, ...
Authors:Greasley, S.E., Johnson, E., Kraus, M.L., Cronin, C.N.
Deposit date:2018-04-12
Release date:2018-05-02
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
6D20
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CRYSTAL STRUCTURE OF TYROSINE-PROTEIN KINASE RECEPTOR IN COMPLEX WITH 5-(4-FLUOROPHENYL)THIENO[2,3-D]PYRIMIDIN-4(3H)-ONE AND 5-{[2,4-DICHLORO-5-(PYRIDIN-2-YL)BENZENE-1-CARBONYL]AMINO}-N-(2-HYDROXY-2-METHYLPROPYL)-1-PHENYL-1H-PYRAZOLE-3-CARBOXAMIDE INHIBITORS
Descriptor:High affinity nerve growth factor receptor, 5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4(3H)-one, 5-{[2,4-dichloro-5-(pyridin-2-yl)benzene-1-carbonyl]amino}-N-(2-hydroxy-2-methylpropyl)-1-phenyl-1H-pyrazole-3-carboxamide
Authors:Greasley, S.E., Johnson, E., Kraus, M.L., Cronin, C.N.
Deposit date:2018-04-12
Release date:2018-05-02
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
6D22
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CRYSTAL STRUCTURE OF TYROSINE-PROTEIN KINASE RECEPTOR
Descriptor:Tyrosine-protein kinase receptor
Authors:Greasley, S.E., Brown, D.
Deposit date:2018-04-12
Release date:2018-05-02
Last modified:2019-05-01
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Discovery of Allosteric, Potent, Subtype Selective, and Peripherally Restricted TrkA Kinase Inhibitors.
J. Med. Chem., 62, 2019
1MEJ
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HUMAN GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE DOMAIN AT PH 8.5
Descriptor:Phosphoribosylglycinamide formyltransferase, PHOSPHATE ION, GLYCEROL
Authors:Zhang, Y., Desharnais, J., Greasley, S.E., Beardsley, G.P., Boger, D.L., Wilson, I.A.
Deposit date:2002-08-08
Release date:2002-12-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structures of human GAR Tfase of low and high pH and with substrate beta-GAR
Biochemistry, 41, 2002
1MEN
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COMPLEX STRUCTURE OF HUMAN GAR TFASE AND SUBSTRATE BETA-GAR
Descriptor:Phosphoribosylglycinamide formyltransferase, GLYCINAMIDE RIBONUCLEOTIDE
Authors:Zhang, Y., Desharnais, J., Greasley, S.E., Beardsley, G.P., Boger, D.L., Wilson, I.A.
Deposit date:2002-08-08
Release date:2002-12-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Crystal structures of human GAR Tfase of low and high pH and with substrate beta-GAR
Biochemistry, 41, 2002
1MEO
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HUMAN GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE AT PH 4.2
Descriptor:Phosphoribosylglycinamide formyltransferase, PHOSPHATE ION, SULFATE ION
Authors:Zhang, Y., Desharnais, J., Greasley, S.E., Beardsley, G.P., Boger, D.L., Wilson, I.A.
Deposit date:2002-08-08
Release date:2002-12-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.72 Å)
Cite:Crystal structures of human GAR Tfase of low and high pH and with substrate beta-GAR
Biochemistry, 41, 2002
1OZ0
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CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN COMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF.
Descriptor:Bifunctional purine biosynthesis protein PURH, POTASSIUM ION, PHOSPHATE ION, ...
Authors:Wolan, D.W., Greasley, S.E., Wall, M.J., Benkovic, S.J., Wilson, I.A.
Deposit date:2003-04-07
Release date:2003-09-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of Avian AICAR Transformylase with a Multisubstrate Adduct Inhibitor beta-DADF Identifies the Folate Binding Site.
Biochemistry, 42, 2003
1P4R
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CRYSTAL STRUCTURE OF HUMAN ATIC IN COMPLEX WITH FOLATE-BASED INHIBITOR BW1540U88UD
Descriptor:Bifunctional purine biosynthesis protein PURH, POTASSIUM ION, AMINOIMIDAZOLE 4-CARBOXAMIDE RIBONUCLEOTIDE, ...
Authors:Cheong, C.-G., Greasley, S.E., Horton, P.A., Beardsley, G.P., Wilson, I.A.
Deposit date:2003-04-23
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Crystal structures of human bifunctional enzyme aminoimidazole-4-carboxamide ribonucleotide transformylase/IMP cyclohydrolase in complex with potent sulfonyl-containing antifolates
J.Biol.Chem., 279, 2004
1PKX
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CRYSTAL STRUCTURE OF HUMAN ATIC IN COMPLEX WITH XMP
Descriptor:Bifunctional purine biosynthesis protein PURH, POTASSIUM ION, XANTHOSINE-5'-MONOPHOSPHATE
Authors:Wolan, D.W., Cheong, C.G., Greasley, S.E., Wilson, I.A.
Deposit date:2003-06-06
Release date:2004-02-17
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structural Insights into the Human and Avian IMP Cyclohydrolase Mechanism via Crystal Structures with the Bound XMP Inhibitor.
Biochemistry, 43, 2004
1PL0
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CRYSTAL STRUCTURE OF HUMAN ATIC IN COMPLEX WITH FOLATE-BASED INHIBITOR, BW2315U89UC
Descriptor:Bifunctional purine biosynthesis protein PURH, POTASSIUM ION, XANTHOSINE-5'-MONOPHOSPHATE, ...
Authors:Cheong, C.G., Greasley, S.E., Horton, P.A., Beardsley, G.P., Wilson, I.A.
Deposit date:2003-06-06
Release date:2004-04-27
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal Structures of Human Bifunctional Enzyme Aminoimidazole-4-carboxamide Ribonucleotide Transformylase/IMP Cyclohydrolase in Complex with Potent Sulfonyl-containing Antifolates.
J.Biol.Chem., 279, 2004
2GAR
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A PH-DEPENDENT STABLIZATION OF AN ACTIVE SITE LOOP OBSERVED FROM LOW AND HIGH PH CRYSTAL STRUCTURES OF MUTANT MONOMERIC GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE
Descriptor:GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION
Authors:Su, Y., Yamashita, M.M., Greasley, S.E., Mullen, C.A., Shim, J.H., Jennings, P.A., Benkovic, S.J., Wilson, I.A.
Deposit date:1998-05-13
Release date:1998-08-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:A pH-dependent stabilization of an active site loop observed from low and high pH crystal structures of mutant monomeric glycinamide ribonucleotide transformylase at 1.8 to 1.9 A.
J.Mol.Biol., 281, 1998
3GAR
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A PH-DEPENDENT STABLIZATION OF AN ACTIVE SITE LOOP OBSERVED FROM LOW AND HIGH PH CRYSTAL STRUCTURES OF MUTANT MONOMERIC GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE
Descriptor:GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE, PHOSPHATE ION
Authors:Su, Y., Yamashita, M.M., Greasley, S.E., Mullen, C.A., Shim, J.H., Jennings, P.A., Benkovic, S.J., Wilson, I.A.
Deposit date:1998-05-13
Release date:1998-08-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:A pH-dependent stabilization of an active site loop observed from low and high pH crystal structures of mutant monomeric glycinamide ribonucleotide transformylase at 1.8 to 1.9 A.
J.Mol.Biol., 281, 1998
5WHR
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DISCOVERY OF A NOVEL AND SELECTIVE IDO-1 INHIBITOR PF-06840003 AND ITS CHARACTERIZATION AS A POTENTIAL CLINICAL CANDIDATE.
Descriptor:Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE, (3R)-3-(5-fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione
Authors:Greasley, S.E., Kaiser, S.E., Feng, J.L., Stewart, A.
Deposit date:2017-07-18
Release date:2017-12-27
Method:X-RAY DIFFRACTION (2.28 Å)
Cite:Discovery of a Novel and Selective Indoleamine 2,3-Dioxygenase (IDO-1) Inhibitor 3-(5-Fluoro-1H-indol-3-yl)pyrrolidine-2,5-dione (EOS200271/PF-06840003) and Its Characterization as a Potential Clinical Candidate.
J. Med. Chem., 60, 2017
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