Author results

4LN2
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THE SECOND SH3 DOMAIN FROM CAP/PONSIN IN COMPLEX WITH PROLINE RICH PEPTIDE FROM VINCULIN
Descriptor:Sorbin and SH3 domain-containing protein 1, proline rich peptide
Authors:Zhao, D., Li, F., Wu, J., Shi, Y., Zhang, Z., Gong, Q.
Deposit date:2013-07-11
Release date:2014-05-28
Last modified:2014-12-10
Method:X-RAY DIFFRACTION (1 Å)
Cite:Structural investigation of the interaction between the tandem SH3 domains of c-Cbl-associated protein and vinculin
J.Struct.Biol., 187, 2014
4Q03
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.201 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
6NP9
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PD-L1 IGV DOMAIN V76T WITH FRAGMENT
Descriptor:Programmed cell death 1 ligand 1, SULFATE ION
Authors:Zhao, B., Perry, E.
Deposit date:2019-01-17
Release date:2019-02-20
Last modified:2019-02-27
Method:X-RAY DIFFRACTION (1.27 Å)
Cite:Fragment-based screening of programmed death ligand 1 (PD-L1).
Bioorg. Med. Chem. Lett., 29, 2019
4Q01
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:K-Ras, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.291 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
3LYE
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CRYSTAL STRUCTURE OF OXALOACETATE ACETYLHYDROLASE
Descriptor:Oxaloacetate acetyl hydrolase, CALCIUM ION
Authors:Herzberg, O., Chen, C.
Deposit date:2010-02-26
Release date:2010-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Structure of oxalacetate acetylhydrolase, a virulence factor of the chestnut blight fungus.
J.Biol.Chem., 285, 2010
3BUX
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CRYSTAL STRUCTURE OF C-CBL-TKB DOMAIN COMPLEXED WITH ITS BINDING MOTIF IN C-MET
Descriptor:13-meric peptide from Hepatocyte growth factor receptor, E3 ubiquitin-protein ligase CBL
Authors:Ng, C., Jackson, R.A., Buschdorf, J.P., Sun, Q., Guy, G.R., Sivaraman, J.
Deposit date:2008-01-03
Release date:2008-02-26
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Structural basis for a novel intrapeptidyl H-bond and reverse binding of c-Cbl-TKB domain substrates
Embo J., 27, 2008
4EPV
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DISCOVERY OF SMALL MOLECULES THAT BIND TO K-RAS AND INHIBIT SOS-MEDIATED ACTIVATION
Descriptor:GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Burke, J.P., Phan, J., Burns, M.C., Olejniczak, E.T., Waterson, A.G., Lee, T., Rossanese, O.W., Fesik, S.W.
Deposit date:2012-04-17
Release date:2012-05-23
Last modified:2012-07-25
Method:X-RAY DIFFRACTION (1.35 Å)
Cite:Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
6AS6
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CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE IN COMPLEX WITH 3-PROP-6-ME-PHENYLDIKETOACID
Descriptor:Malate synthase G, MAGNESIUM ION, (2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid, ...
Authors:Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2017-08-23
Release date:2018-08-29
Last modified:2018-10-31
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
4PZZ
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:K-Ras, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.403 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014
4LNP
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THE FIRST SH3 DOMAIN FROM CAP/PONSIN IN COMPLEX WITH PROLINE RICH PEPTIDE FROM VINCULIN
Descriptor:Sorbin and SH3 domain-containing protein 1, Vinculin
Authors:Zhao, D., Li, F., Wu, J., Shi, Y., Zhang, Z., Gong, Q.
Deposit date:2013-07-11
Release date:2014-05-28
Last modified:2014-12-10
Method:X-RAY DIFFRACTION (1.41 Å)
Cite:Structural investigation of the interaction between the tandem SH3 domains of c-Cbl-associated protein and vinculin
J.Struct.Biol., 187, 2014
3BUW
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CRYSTAL STRUCTURE OF C-CBL-TKB DOMAIN COMPLEXED WITH ITS BINDING MOTIF IN SYK
Descriptor:13-meric peptide from Tyrosine-protein kinase SYK, E3 ubiquitin-protein ligase CBL
Authors:Ng, C., Jackson, R.A., Buschdorf, J.P., Sun, Q., Guy, G.R., Sivaraman, J.
Deposit date:2008-01-03
Release date:2008-02-26
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural basis for a novel intrapeptidyl H-bond and reverse binding of c-Cbl-TKB domain substrates
Embo J., 27, 2008
3M0J
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STRUCTURE OF OXALOACETATE ACETYLHYDROLASE IN COMPLEX WITH THE INHIBITOR 3,3-DIFLUOROOXALACETATE
Descriptor:Oxaloacetate acetyl hydrolase, 2,2-difluoro-3,3-dihydroxybutanedioic acid, MANGANESE (II) ION, ...
Authors:Herzberg, O., Chen, C.
Deposit date:2010-03-03
Release date:2010-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Structure of oxalacetate acetylhydrolase, a virulence factor of the chestnut blight fungus.
J.Biol.Chem., 285, 2010
6DKO
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CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE IN COMPLEX WITH 2,6-F-PHENYLDIKETOACID
Descriptor:Malate synthase G, MAGNESIUM ION, 4-(2,6-difluorophenyl)-2,4-dioxobutanoic acid
Authors:Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2018-05-30
Release date:2018-09-05
Last modified:2018-10-31
Method:X-RAY DIFFRACTION (1.556 Å)
Cite:Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
6BU1
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CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE IN COMPLEX WITH 2-BR-3-OH-PHENYLDIKETOACID
Descriptor:Malate synthase G, MAGNESIUM ION, (2Z)-4-(2-bromo-3-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
Authors:Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2017-12-08
Release date:2018-09-05
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.584 Å)
Cite:Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
6DAK
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DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
Descriptor:WD repeat-containing protein 5, N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide, DIMETHYL SULFOXIDE
Authors:Phan, J., Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-09-05
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6DAI
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DISCOVERY OF POTENT 2-ARYL-6,7-DIHYDRO-5HPYRROLO[ 1,2-A]IMIDAZOLES AS WDR5 WIN-SITE INHIBITORS USING FRAGMENT-BASED METHODS AND STRUCTURE-BASED DESIGN
Descriptor:WD repeat-containing protein 5, DIMETHYL SULFOXIDE, 6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)-1-methylindoline
Authors:Phan, J., Fesik, S.W.
Deposit date:2018-05-01
Release date:2018-09-05
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
6C8P
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CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS MALATE SYNTHASE IN COMPLEX WITH 2-F-PHENYLDIKETOACID
Descriptor:Malate synthase G, MAGNESIUM ION, (2Z)-4-(2-fluorophenyl)-2-hydroxy-4-oxobut-2-enoic acid, ...
Authors:Krieger, I.V., Sacchettini, J.C., TB Structural Genomics Consortium (TBSGC)
Deposit date:2018-01-25
Release date:2018-09-05
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.635 Å)
Cite:Anion-pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase by Phenyl-Diketo Acids.
J Chem Inf Model, 58, 2018
3M0K
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STRUCTURE OF OXALOACETATE ACETYLHYDROLASE IN COMPLEX WITH THE PRODUCT OXALATE
Descriptor:Oxaloacetate acetylhydrolase, OXALATE ION, MANGANESE (II) ION, ...
Authors:Herzberg, O., Chen, C.
Deposit date:2010-03-03
Release date:2010-06-16
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structure of oxalacetate acetylhydrolase, a virulence factor of the chestnut blight fungus.
J.Biol.Chem., 285, 2010
6D55
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D56
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.68 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
3HDF
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CRYSTAL STRUCTURE OF TRUNCATED ENDOLYSIN R21 FROM PHAGE 21
Descriptor:Lysozyme, NITRATE ION, GLYCEROL
Authors:Sun, Q., Sacchettini, J.C.
Deposit date:2009-05-07
Release date:2009-11-03
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Regulation of a muralytic enzyme by dynamic membrane topology.
Nat.Struct.Mol.Biol., 16, 2009
4EPW
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DISCOVERY OF SMALL MOLECULES THAT BIND TO K-RAS AND INHIBIT SOS-MEDIATED ACTIVATION
Descriptor:GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Burke, J.P., Phan, J., Burns, M.C., Olejniczak, E.T., Waterson, A.G., Lee, T., Rossanese, O.W., Fesik, S.W.
Deposit date:2012-04-17
Release date:2012-05-23
Last modified:2012-07-25
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery of Small Molecules that Bind to K-Ras and Inhibit Sos-Mediated Activation.
Angew.Chem.Int.Ed.Engl., 51, 2012
6D59
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
6D5L
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RAS:SOS:RAS IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR
Descriptor:GTPase HRas, Son of sevenless homolog 1, PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER, ...
Authors:Phan, J., Hodges, T., Fesik, S.W.
Deposit date:2018-04-19
Release date:2018-09-19
Last modified:2018-11-07
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Discovery and Structure-Based Optimization of Benzimidazole-Derived Activators of SOS1-Mediated Nucleotide Exchange on RAS.
J. Med. Chem., 61, 2018
4Q02
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SECOND-SITE SCREENING OF K-RAS IN THE PRESENCE OF COVALENTLY ATTACHED FIRST-SITE LIGANDS
Descriptor:GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Sun, Q., Phan, J., Friberg, A., Camper, D.V., Olejniczak, E.T., Fesik, S.W.
Deposit date:2014-03-31
Release date:2014-09-10
Method:X-RAY DIFFRACTION (1.702 Å)
Cite:A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand.
J.Biomol.Nmr, 60, 2014