Author results

2VWE
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CRYSTAL STRUCTURE OF VASCULAR ENDOTHELIAL GROWTH FACTOR-B IN COMPLEX WITH A NEUTRALIZING ANTIBODY FAB FRAGMENT
Descriptor:VASCULAR ENDOTHELIAL GROWTH FACTOR B, ANTI-VEGF-B MONOCLONAL ANTIBODY
Authors:Leonard, P., Scotney, P.D., Jabeen, T., Iyer, S., Fabri, L.J., Nash, A.D., Acharya, K.R.
Deposit date:2008-06-23
Release date:2008-11-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.4 Å)
Cite:Crystal Structure of Vascular Endothelial Growth Factor-B in Complex with a Neutralising Antibody Fab Fragment.
J.Mol.Biol., 384, 2008
4CBT
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DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION OF POTENT AND SELECTIVE CLASS IIA HDAC INHIBITORS AS A POTENTIAL THERAPY FOR HUNTINGTON'S DISEASE
Descriptor:HISTONE DEACETYLASE 4, (1R,2R,3R)-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, ZINC ION
Authors:Burli, R.W., Luckhurst, C.A., Aziz, O., Matthews, K.L., Yates, D., Lyons, K.A., Beconi, M., McAllister, G., Breccia, P., Stott, A.J., Penrose, S.D., Wall, M., Lamers, M., Leonard, P., Mueller, I., Richardson, C.M., Jarvis, R., Stones, L., Hughes, S., Wishart, G., Haughan, A.F., O'Connell, C., Mead, T., McNeil, H., Vann, J., Mangette, J., Maillard, M., Beaumont, V., Munoz-Sanjuan, I., Dominguez, C.
Deposit date:2013-10-16
Release date:2013-12-11
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (3.03 Å)
Cite:Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
4CBY
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DESIGN, SYNTHESIS, AND BIOLOGICAL EVALUATION OF POTENT AND SELECTIVE CLASS IIA HDAC INHIBITORS AS A POTENTIAL THERAPY FOR HUNTINGTON'S DISEASE
Descriptor:HISTONE DEACETYLASE 4, (1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, ZINC ION, ...
Authors:Burli, R.W., Luckhurst, C.A., Aziz, O., Matthews, K.L., Yates, D., Lyons, K.A., Beconi, M., McAllister, G., Breccia, P., Stott, A.J., Penrose, S.D., Wall, M., Lamers, M., Leonard, P., Mueller, I., Richardson, C.M., Jarvis, R., Stones, L., Hughes, S., Wishart, G., Haughan, A.F., O'Connell, C., Mead, T., McNeil, H., Vann, J., Mangette, J., Maillard, M., Beaumont, V., Munoz-Sanjuan, I., Dominguez, C.
Deposit date:2013-10-17
Release date:2013-12-11
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.72 Å)
Cite:Design, synthesis, and biological evaluation of potent and selective class IIa histone deacetylase (HDAC) inhibitors as a potential therapy for Huntington's disease.
J. Med. Chem., 56, 2013
1Q8R
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STRUCTURE OF E.COLI RUSA HOLLIDAY JUNCTION RESOLVASE
Descriptor:Crossover junction endodeoxyribonuclease rusA
Authors:Rafferty, J.B., Bolt, E.L., Muranova, T.A., Sedelnikova, S.E., Leonard, P., Pasquo, A., Baker, P.J., Rice, D.W., Sharples, G.J., Lloyd, R.G.
Deposit date:2003-08-22
Release date:2004-01-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.899 Å)
Cite:The structure of Escherichia coli RusA endonuclease reveals a new Holliday junction DNA binding fold
Structure, 11, 2003
2R3Z
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CRYSTAL STRUCTURE OF MOUSE IP-10
Descriptor:Small-inducible cytokine B10
Authors:Jabeen, T., Leonard, P., Jamaluddin, H., Acharya, K.R.
Deposit date:2007-08-30
Release date:2008-08-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure of mouse IP-10, a chemokine
Acta Crystallogr.,Sect.D, 64, 2008
2WD3
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HIGHLY POTENT FIRST EXAMPLES OF DUAL AROMATASE-STEROID SULFATASE INHIBITORS BASED ON A BIPHENYL TEMPLATE
Descriptor:CARBONIC ANHYDRASE 2, 3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE, ZINC ION
Authors:Woo, L.W.L., Jackson, T., Putey, A., Cozier, G., Leonard, P., Acharya, K.R., Chander, S.K., Purohit, A., Reed, M.J., Potter, B.V.L.
Deposit date:2009-03-19
Release date:2010-02-23
Last modified:2019-02-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Highly Potent First Examples of Dual Aromatase-Steroid Sulfatase Inhibitors Based on a Biphenyl Template.
J.Med.Chem., 53, 2010
4TT2
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CRYSTAL STRUCTURE OF ATAD2A BROMODOMAIN COMPLEXED WITH H4(1-20)K5AC PEPTIDE
Descriptor:ATPase family AAA domain-containing protein 2, Histone H4K5Ac
Authors:Poncet-Montange, G., Zhan, Y., Bardenhagen, J., Petrocchi, A., Leo, E., Shi, X., Lee, G., Leonard, P., Geck Do, M., Cardozo, M., Palmer, W., Andersen, J., Jones, P., Ladbury, J.
Deposit date:2014-06-19
Release date:2014-12-24
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
4TT4
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CRYSTAL STRUCTURE OF ATAD2A BROMODOMAIN COMPLEXED WITH H3(1-21)K14AC PEPTIDE
Descriptor:ATPase family AAA domain-containing protein 2, Histone H3(1-21)K4Ac, SULFATE ION, ...
Authors:Poncet-Montange, G., Zhan, Y., Bardenhagen, J., Petrocchi, A., Leo, E., Shi, X., Lee, G., Leonard, P., Geck Do, M., Cardozo, M., Palmer, W., Andersen, J., Jones, P., Ladbury, J.
Deposit date:2014-06-19
Release date:2014-12-24
Last modified:2015-03-04
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
4TT6
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CRYSTAL STRUCTURE OF ATAD2A BROMODOMAIN DOUBLE MUTANT N1063A-Y1064A IN APO FORM
Descriptor:ATPase family AAA domain-containing protein 2, SULFATE ION, CHLORIDE ION, ...
Authors:Poncet-Montange, G., Zhan, Y., Bardenhagen, J., Petrocchi, A., Leo, E., Shi, X., Lee, G., Leonard, P., Geck Do, M., Cardozo, M., Palmer, W., Andersen, J., Jones, P., Ladbury, J.
Deposit date:2014-06-19
Release date:2014-12-24
Last modified:2015-03-04
Method:X-RAY DIFFRACTION (2 Å)
Cite:Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
4TTE
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CRYSTAL STRUCTURE OF ATAD2A BROMODOMAIN COMPLEXED WITH METHYL 3-AMINO-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)BENZOATE
Descriptor:ATPase family AAA domain-containing protein 2, SULFATE ION, CHLORIDE ION, ...
Authors:Poncet-Montange, G., Zhan, Y., Bardenhagen, J., Petrocchi, A., Leo, E., Shi, X., Lee, G., Leonard, P., Geck Do, M., Cardozo, M., Palmer, W., Andersen, J., Jones, P., Ladbury, J.
Deposit date:2014-06-20
Release date:2014-12-24
Last modified:2015-03-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
4TU4
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CRYSTAL STRUCTURE OF ATAD2A BROMODOMAIN COMPLEXED WITH 3-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-5-[(PHENYLSULFONYL)AMINO]BENZOICACID
Descriptor:ATPase family AAA domain-containing protein 2, SULFATE ION, GLYCEROL, ...
Authors:Poncet-Montange, G., Zhan, Y., Bardenhagen, J., Petrocchi, A., Leo, E., Shi, X., Lee, G., Leonard, P., Geck Do, M., Cardozo, M., Palmer, W., Andersen, J., Jones, P., Ladbury, J.
Deposit date:2014-06-23
Release date:2014-12-24
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
4TU6
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CRYSTAL STRUCTURE OF APO ATAD2A BROMODOMAIN WITH N1064 ALTERNATE CONFORMATION
Descriptor:ATPase family AAA domain-containing protein 2, SULFATE ION
Authors:Poncet-Montange, G., Zhan, Y., Bardenhagen, J., Petrocchi, A., Leo, E., Shi, X., Lee, G., Leonard, P., Geck Do, M., Cardozo, M., Palmer, W., Andersen, J., Jones, P., Ladbury, J.
Deposit date:2014-06-23
Release date:2014-12-24
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.27 Å)
Cite:Observed bromodomain flexibility reveals histone peptide- and small molecule ligand-compatible forms of ATAD2.
Biochem.J., 466, 2015
5A2S
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POTENT, SELECTIVE AND CNS-PENETRANT TETRASUBSTITUTED CYCLOPROPANE CLASS IIA HISTONE DEACETYLASE (HDAC) INHIBITORS
Descriptor:HISTONE DEACETYLASE 4, (1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide, ZINC ION, ...
Authors:Luckhurst, C.A., Breccia, P., Stott, A.J., Aziz, O., Birch, H., Burli, R.W., Hughes, S., Jarvis, R.E., Lamers, M., Leonard, P., Matthews, K.L., McAllister, G., Pollack, S., Saville-Stones, E., Wishart, G., Yates, D., Dominguez, C.
Deposit date:2015-05-22
Release date:2016-02-10
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Potent, Selective, and Cns-Penetrant Tetrasubstituted Cyclopropane Class Iia Histone Deacetylase (Hdac) Inhibitors.
Acs Med.Chem.Lett., 7, 2016
5UQ9
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CRYSTAL STRUCTURE OF 6-PHOSPHOGLUCONATE DEHYDROGENASE WITH ((4R,5R)-5-(HYDROXYCARBAMOYL)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL)METHYL DIHYDROGEN PHOSPHATE
Descriptor:6-phosphogluconate dehydrogenase, decarboxylating, [(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate
Authors:Leonard, P.G.
Deposit date:2017-02-07
Release date:2018-08-22
Last modified:2019-01-23
Method:X-RAY DIFFRACTION (3 Å)
Cite:Functional Genomics Reveals Synthetic Lethality between Phosphogluconate Dehydrogenase and Oxidative Phosphorylation.
Cell Rep, 26, 2019
6I3U
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OPTIMIZATION OF POTENT AND SELECTIVE ATM INHIBITORS SUITABLE FOR A PROOF-OF-CONCEPT STUDY IN HUNTINGTON'S DISEASE MODELS
Descriptor:Phosphatidylinositol 3-kinase catalytic subunit type 3, 2-morpholin-4-yl-6-[7-[(2~{R})-1-morpholin-4-ylpropan-2-yl]oxy-9~{H}-thioxanthen-4-yl]pyran-4-one
Authors:Leonard, P.M.
Deposit date:2018-11-07
Release date:2019-03-20
Last modified:2019-04-10
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Optimization of Potent and Selective Ataxia Telangiectasia-Mutated Inhibitors Suitable for a Proof-of-Concept Study in Huntington's Disease Models.
J.Med.Chem., 62, 2019
5F4N
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MULTI-PARAMETER LEAD OPTIMIZATION TO GIVE AN ORAL CHK1 INHIBITOR CLINICAL CANDIDATE: (R)-5-((4-((MORPHOLIN-2-YLMETHYL)AMINO)-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL)AMINO)PYRAZINE-2-CARBONITRILE (CCT245737)
Descriptor:Serine/threonine-protein kinase Chk1, methyl 6-[(5-cyanopyrazin-2-yl)amino]-4-[[(2~{R})-morpholin-2-yl]methylamino]pyridine-3-carboxylate, 1,2-ETHANEDIOL, ...
Authors:Collins, I., Garrett, M.D., van Montfort, R., Osborne, J.D., Matthews, T.P., McHardy, T., Proisy, N., Cheung, K.J., Lainchbury, M., Brown, N., Walton, M.I., Eve, P.D., Boxall, K.J., Hayes, A., Henley, A.T., Valenti, M.R., De Haven Brandon, A.K., Box, G., Westwood, I.M., Jamin, Y., Robinson, S.P., Leonard, P., Reader, J.C., Aherne, G.W., Raynaud, F.I., Eccles, S.A.
Deposit date:2015-12-03
Release date:2016-05-25
Last modified:2016-06-22
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
5M7M
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NOVEL IMIDAZO[1,2-A]PYRIDINE DERIVATIVES WITH POTENT AUTOTAXIN/ENPP2 INHIBITOR ACTIVITY
Descriptor:Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, alpha-D-mannopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ~{N}-[6-[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]-2-ethyl-imidazo[1,2-a]pyridin-3-yl]-4-(4-fluorophenyl)-~{N}-methyl-1,3-thiazol-2-amine, ...
Authors:Wolhkoning, A., Fleury, D., Leonard, P., Triballeau, N., Mollat, P., Vercheval, L.
Deposit date:2016-10-28
Release date:2017-08-30
Last modified:2020-07-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery, Structure-Activity Relationship, and Binding Mode of an Imidazo[1,2-a]pyridine Series of Autotaxin Inhibitors.
J. Med. Chem., 60, 2017
3NYX
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NON-PHOSPHORYLATED TYK2 JH1 DOMAIN WITH QUINOLINE-THIADIAZOLE-THIOPHENE INHIBITOR
Descriptor:Non-receptor tyrosine-protein kinase TYK2, N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide, 2,3-DIHYDROXY-1,4-DITHIOBUTANE
Authors:Eigenbrot, C., Ultsch, M.
Deposit date:2010-07-15
Release date:2010-10-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:A new regulatory switch in a JAK protein kinase.
Proteins, 79, 2011
3NZ0
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NON-PHOSPHORYLATED TYK2 KINASE WITH CMP6
Descriptor:Non-receptor tyrosine-protein kinase TYK2, 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE
Authors:Eigenbrot, C., Ultsch, M.
Deposit date:2010-07-15
Release date:2010-10-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:A new regulatory switch in a JAK protein kinase.
Proteins, 79, 2011
6FYZ
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DEVELOPMENT AND CHARACTERIZATION OF A CNS-PENETRANT BENZHYDRYL HYDROXAMIC ACID CLASS IIA HISTONE DEACETYLASE INHIBITOR
Descriptor:Histone deacetylase 4, (2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide, ZINC ION, ...
Authors:Luckhurst, C.A., Maillard, M.C., Dominguez, C.
Deposit date:2018-03-13
Release date:2018-12-05
Last modified:2018-12-26
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Development and characterization of a CNS-penetrant benzhydryl hydroxamic acid class IIa histone deacetylase inhibitor.
Bioorg. Med. Chem. Lett., 29, 2019
3HRB
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P38 KINASE CRYSTAL STRUCTURE IN COMPLEX WITH SMALL MOLECULE INHIBITOR
Descriptor:Mitogen-activated protein kinase 14, [3-amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone
Authors:Segarra, V., Lumeras, W., Vidal, B., Leonard, P., Fisher, M., Lamers, M.
Deposit date:2009-06-09
Release date:2009-09-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design, synthesis, and structure-activity relationships of aminopyridine N-oxides, a novel scaffold for the potent and selective inhibition of p38 mitogen activated protein kinase
J.Med.Chem., 52, 2009
3R2Y
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MK2 KINASE BOUND TO COMPOUND 1
Descriptor:MAP kinase-activated protein kinase 2, MALONATE ION, 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Authors:Oubrie, A., Leonard, P.
Deposit date:2011-03-15
Release date:2011-05-25
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure-based lead identification of ATP-competitive MK2 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
170383
PDB entries from 2020-10-28