Author results

1D63
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CRYSTAL STRUCTURE OF A BERENIL-D(CGCAAATTTGCG) COMPLEX; AN EXAMPLE OF DRUG-DNA RECOGNITION BASED ON SEQUENCE-DEPENDENT STRUCTURAL FEATURES
Descriptor:DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3'), MAGNESIUM ION, BERENIL
Authors:Brown, D.G., Sanderson, M.R., Garman, E., Neidle, S.
Deposit date:1992-03-02
Release date:1993-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of a berenil-d(CGCAAATTTGCG) complex. An example of drug-DNA recognition based on sequence-dependent structural features.
J.Mol.Biol., 226, 1992
2DBE
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CRYSTAL STRUCTURE OF A BERENIL-DODECANUCLEOTIDE COMPLEX: THE ROLE OF WATER IN SEQUENCE-SPECIFIC LIGAND BINDING
Descriptor:DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), BERENIL
Authors:Brown, D.G., Sanderson, M.R., Skelly, J.V., Jenkins, T.C., Brown, T., Garman, E., Stuart, D.I., Neidle, S.
Deposit date:1990-03-19
Release date:1991-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of a berenil-dodecanucleotide complex: the role of water in sequence-specific ligand binding.
EMBO J., 9, 1990
6EZU
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SCHISTOSOMA MANSONI PHOSPHODIESTERASE 4A
Descriptor:Phosphodiesterase, ZINC ION, MAGNESIUM ION, ...
Authors:Brown, D.G., Schroeder, S., Gil, C.
Deposit date:2017-11-16
Release date:2018-12-12
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:The structure of Schistosoma mansoni Phosphodiesterase 4A in complex with cAMP
To Be Published
6FG5
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SCHISTOSOMA MANSONI PHOSPHODIESTERASE 4A
Descriptor:Phosphodiesterase, ZINC ION, MAGNESIUM ION
Authors:Brown, D.G., Schroeder, S., Gil, C.
Deposit date:2018-01-10
Release date:2019-01-30
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The structure of Schistosoma mansoni Phosphodiesterase 4A
To Be Published
2JEW
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CRYSTAL STRUCTURE OF ((2S)-5-AMINO-2-((1-N-PROPYL-1H-IMIDAZOL-4-YL) METHYL)PENTANOIC ACID) UK396,082 A TAFIA INHIBITOR, BOUND TO ACTIVATED PORCINE PANCREATIC CARBOXYPEPTIDASEB
Descriptor:CARBOXYPEPTIDASE B, ZINC ION, (2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZOL-4-YL)METHYL]PENTANOIC ACID
Authors:Brown, D.G., Moore, R.S.
Deposit date:2007-01-24
Release date:2007-11-20
Last modified:2017-12-20
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Discovery of potent & selective inhibitors of activated thrombin-activatable fibrinolysis inhibitor for the treatment of thrombosis.
J. Med. Chem., 50, 2007
2XDE
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CRYSTAL STRUCTURE OF THE COMPLEX OF PF-3450074 WITH AN ENGINEERED HIV CAPSID N TERMINAL DOMAIN
Descriptor:GAG POLYPROTEIN, N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
Authors:Brown, D.G., Irving, S.L., Anderson, M., Bazin, R.
Deposit date:2010-04-30
Release date:2010-12-22
Last modified:2019-05-22
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:HIV Capsid is a Tractable Target for Small Molecule Therapeutic Intervention.
Plos Pathog., 6, 2010
2YIY
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CRYSTAL STRUCTURE OF COMPOUND 8 BOUND TO TAK1-TAB
Descriptor:MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 7, TGF-BETA-ACTIVATED KINASE 1 AND MAP3K7-BINDING PROTEIN 1, (1E)-1-[5-TERT-BUTYL-2-(3-FLUOROPHENYL)-1H-PYRAZOL-3-YLIDENE]-3-(4-PYRIDIN-3-YLOXYPHENYL)UREA
Authors:Brown, D.G., Phillips, C.
Deposit date:2011-05-17
Release date:2012-05-23
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:The Discovery and Synthesis of Selective Dfg-Out Tak-1 Inhibitors
To be Published
3ZW3
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FRAGMENT BASED DISCOVERY OF A NOVEL AND SELECTIVE PI3 KINASE INHIBITOR
Descriptor:PHOSPHATIDYLINOSITOL-4,5-BISPHOSPHATE 3-KINASE CATALYTIC SUBUNIT GAMMA ISOFORM, N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide
Authors:Brown, D.G., Hughes, S.J., Milan, D.S., Kilty, I.C., Lewthwaite, R.A., Mathias, J.P., O'Reilly, M.A., Pannifer, A., Phelan, A., Baldock, D.A.
Deposit date:2011-07-28
Release date:2011-09-28
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Fragment based discovery of a novel and selective PI3 kinase inhibitor.
Bioorg. Med. Chem. Lett., 21, 2011
5NDD
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CRYSTAL STRUCTURE OF A THERMOSTABILISED HUMAN PROTEASE-ACTIVATED RECEPTOR-2 (PAR2) IN COMPLEX WITH AZ8838 AT 2.8 ANGSTROM RESOLUTION
Descriptor:Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, (~{S})-(4-fluoranyl-2-propyl-phenyl)-(1~{H}-imidazol-2-yl)methanol, SODIUM ION, ...
Authors:Cheng, R.K.Y., Fiez-Vandal, C., Schlenker, O., Edman, K., Aggeler, B., Brown, D.G., Brown, G., Cooke, R.M., Dumelin, C.E., Dore, A.S., Geschwindner, S., Grebner, C., Hermansson, N.-O., Jazayeri, A., Johansson, P., Leong, L., Prihandoko, R., Rappas, M., Soutter, H., Snijder, A., Sundstrom, L., Tehan, B., Thornton, P., Troast, D., Wiggin, G., Zhukov, A., Marshall, F.H., Dekker, N.
Deposit date:2017-03-08
Release date:2017-05-03
Last modified:2017-05-17
Method:X-RAY DIFFRACTION (2.801 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5NDZ
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CRYSTAL STRUCTURE OF A THERMOSTABILISED HUMAN PROTEASE-ACTIVATED RECEPTOR-2 (PAR2) IN COMPLEX WITH AZ3451 AT 3.6 ANGSTROM RESOLUTION
Descriptor:Lysozyme,Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, 2-(6-bromanyl-1,3-benzodioxol-5-yl)-~{N}-(4-cyanophenyl)-1-[(1~{S})-1-cyclohexylethyl]benzimidazole-5-carboxamide, SODIUM ION
Authors:Cheng, R.K.Y., Fiez-Vandal, C., Schlenker, O., Edman, K., Aggeler, B., Brown, D.G., Brown, G., Cooke, R.M., Dumelin, C.E., Dore, A.S., Geschwindner, S., Grebner, C., Hermansson, N.-O., Jazayeri, A., Johansson, P., Leong, L., Prihandoko, R., Rappas, M., Soutter, H., Snijder, A., Sundstrom, L., Tehan, B., Thornton, P., Troast, D., Wiggin, G., Zhukov, A., Marshall, F.H., Dekker, N.
Deposit date:2017-03-09
Release date:2017-05-03
Last modified:2017-05-17
Method:X-RAY DIFFRACTION (3.6 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
5NJ6
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CRYSTAL STRUCTURE OF A THERMOSTABILISED HUMAN PROTEASE-ACTIVATED RECEPTOR-2 (PAR2) IN TERNARY COMPLEX WITH FAB3949 AND AZ7188 AT 4.0 ANGSTROM RESOLUTION
Descriptor:Proteinase-activated receptor 2,Soluble cytochrome b562,Proteinase-activated receptor 2, Fab3949 H, Fab3949 L
Authors:Cheng, R.K.Y., Fiez-Vandal, C., Schlenker, O., Edman, K., Aggeler, B., Brown, D.G., Brown, G., Cooke, R.M., Dumelin, C.E., Dore, A.S., Geschwindner, S., Grebner, C., Hermansson, N.-O., Jazayeri, A., Johansson, P., Leong, L., Prihandoko, R., Rappas, M., Soutter, H., Snijder, A., Sundstrom, L., Tehan, B., Thornton, P., Troast, D., Wiggin, G., Zhukov, A., Marshall, F.H., Dekker, N.
Deposit date:2017-03-28
Release date:2017-05-03
Last modified:2017-05-17
Method:X-RAY DIFFRACTION (4 Å)
Cite:Structural insight into allosteric modulation of protease-activated receptor 2.
Nature, 545, 2017
3HDZ
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IDENTIFICATION, SYNTHESIS, AND SAR OF AMINO SUBSTITUTED PYRIDO[3,2B]PRYAZIONES AS POTENT AND SELECTIVE PDE5 INHIBITORS
Descriptor:cGMP-specific 3',5'-cyclic phosphodiesterase,cAMP-specific 3',5'-cyclic phosphodiesterase 4A,cGMP-specific 3',5'-cyclic phosphodiesterase, 5-amino-1-butyl-7-phenyl-1,6-naphthyridin-4(1H)-one, ZINC ION, ...
Authors:Cubbage, J.W., Brown, D.G., Jacobsen, E.J., Walker, J.K., Hughes, R.O.
Deposit date:2009-05-07
Release date:2009-07-07
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Identification, synthesis and SAR of amino substituted pyrido[3,2b]pyrazinones as potent and selective PDE5 inhibitors.
Bioorg.Med.Chem.Lett., 2009
5N0G
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CRYSTAL STRUCTURE OF COBH T85A (PRECORRIN-8X METHYL MUTASE) COMPLEXED WITH C5 ALLYL-HBA
Descriptor:Precorrin-8X methylmutase, 3-[(1~{R},2~{S},3~{S},4~{Z},7~{S},8~{S},9~{Z},15~{R},17~{R},18~{R},19~{R})-2,7,18-tris(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-5-prop-2-enyl-3,8,15,18,19,21-hexahydrocorrin-8-yl]propanoic acid, GLYCEROL
Authors:Nemoto-Smith, E.H., Lawrence, A.D., Brown, D.G., Warren, M.J.
Deposit date:2017-02-02
Release date:2018-02-14
Method:X-RAY DIFFRACTION (1.57 Å)
Cite:Novel cobalamin analogues and their application in the trafficking of cobalamin in bacteria, worms and plants
To Be Published
1D65
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MOLECULAR STRUCTURE OF THE B-DNA DODECAMER D(CGCAAATTTGCG)2; AN EXAMINATION OF PROPELLER TWIST AND MINOR-GROOVE WATER STRUCTURE AT 2.2 ANGSTROMS RESOLUTION
Descriptor:DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3')
Authors:Edwards, K.J., Brown, D.G., Spink, N., Neidle, S.
Deposit date:1992-03-02
Release date:1993-01-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Molecular structure of the B-DNA dodecamer d(CGCAAATTTGCG)2. An examination of propeller twist and minor-groove water structure at 2.2 A resolution.
J.Mol.Biol., 226, 1992
295D
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CRYSTAL AND SOLUTION STRUCTURES OF THE OLIGONUCLEOTIDE D(ATGCGCAT)2: A COMBINED X-RAY AND NMR STUDY
Descriptor:DNA (5'-D(*AP*TP*GP*CP*GP*CP*AP*T)-3')
Authors:Clark, G.R., Brown, D.G., Sanderson, M.R., Chwalinski, T., Neidle, S., Veal, J.M., Jones, R.L., Wilson, W.D., Zon, G., Garman, E., Stuart, D.I.
Deposit date:1991-05-28
Release date:1996-12-04
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal and solution structures of the oligonucleotide d(ATGCGCAT)2: a combined X-ray and NMR study.
Nucleic Acids Res., 18, 1990
296D
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SEQUENCE-DEPENDENT EFFECTS IN DRUG-DNA INTERACTION: THE CRYSTAL STRUCTURE OF HOECHST 33258 BOUND TO THE D(CGCAAATTTGCG)2 DUPLEX
Descriptor:DNA (5'-D(*CP*GP*CP*AP*AP*AP*TP*TP*TP*GP*CP*G)-3'), 2'-(4-HYDROXYPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE
Authors:Spink, N., Brown, D.G., Skelly, J.V., Neidle, S.
Deposit date:1994-07-21
Release date:1996-12-04
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Sequence-dependent effects in drug-DNA interaction: the crystal structure of Hoechst 33258 bound to the d(CGCAAATTTGCG)2 duplex.
Nucleic Acids Res., 22, 1994
2BTZ
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CRYSTAL STRUCTURES OF HUMAN PYRUVATE DEHYDROGENASE KINASE 2 CONTAINING PHYSIOLOGICAL AND SYNTHETIC LIGANDS
Descriptor:PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2
Authors:Knoechel, T.R., Tucker, A.D., Robinson, C.M., Phillips, C., Taylor, W., Bungay, P.J., Kasten, S.A., Roche, T.E., Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU2
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CRYSTAL STRUCTURES OF HUMAN PYRUVATE DEHYDROGENASE KINASE 2 CONTAINING PHYSIOLOGICAL AND SYNTHETIC LIGANDS
Descriptor:PYRUVATE DEHYDROGENSAE KINASE ISOENZYME 2, ADENOSINE-5'-TRIPHOSPHATE, 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE, ...
Authors:Knoechel, T.R., Tucker, A.D., Robinson, C.M., Phillips, C., Taylor, W., Bungay, P.J., Kasten, S.A., Roche, T.E., Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU5
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CRYSTAL STRUCTURES OF HUMAN PYRUVATE DEHYDROGENASE KINASE 2 CONTAINING PHYSIOLOGICAL AND SYNTHETIC LIGANDS
Descriptor:PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2, 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE
Authors:Knoechel, T.R., Tucker, A.D., Robinson, C.M., Phillips, C., Taylor, W., Bungay, P.J., Kasten, S.A., Roche, T.E., Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU6
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CRYSTAL STRUCTURES OF HUMAN PYRUVATE DEHYDROGENASE KINASE 2 CONTAINING PHYSIOLOGICAL AND SYNTHETIC LIGANDS
Descriptor:PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2, (N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE
Authors:Knoechel, T.R., Tucker, A.D., Robinson, C.M., Phillips, C., Taylor, W., Bungay, P.J., Kasten, S.A., Roche, T.E., Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU7
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CRYSTAL STRUCTURES OF HUMAN PYRUVATE DEHYDROGENASE KINASE 2 CONTAINING PHYSIOLOGICAL AND SYNTHETIC LIGANDS
Descriptor:PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2, N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE
Authors:Knoechel, T.R., Tucker, A.D., Robinson, C.M., Phillips, C., Taylor, W., Bungay, P.J., Kasten, S.A., Roche, T.E., Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2BU8
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CRYSTAL STRUCTURES OF HUMAN PYRUVATE DEHYDROGENASE KINASE 2 CONTAINING PHYSIOLOGICAL AND SYNTHETIC LIGANDS
Descriptor:PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ...
Authors:Knoechel, T.R., Tucker, A.D., Robinson, C.M., Phillips, C., Taylor, W., Bungay, P.J., Kasten, S.A., Roche, T.E., Brown, D.G.
Deposit date:2005-06-08
Release date:2006-02-02
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands.
Biochemistry, 45, 2006
2CHM
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CRYSTAL STRUCTURE OF N2 SUBSTITUTED PYRAZOLO PYRIMIDINONES - A FLIPPED BINDING MODE IN PDE5
Descriptor:CGMP-SPECIFIC 3', 5'-CYCLIC PHOSPHODIESTERASE, CAMP-SPECIFIC 3', ...
Authors:Allerton, C.M.N., Barber, C.G., Beaumont, K.C., Brown, D.G., Cole, S.M., Ellis, D., Lane, C.A.L., Maw, G.N., Mount, N.M., Rawson, D.J., Robinson, C.M., Street, S.D.A., Summerhill, N.W.
Deposit date:2006-03-15
Release date:2006-06-08
Last modified:2019-03-27
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:A Novel Series of Potent and Selective Pde5 Inhibitors with Potential for High and Dose-Independent Oral Bioavailability
J.Med.Chem., 49, 2006
2VNT
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UROKINASE-TYPE PLASMINOGEN ACTIVATOR INHIBITOR COMPLEX WITH A 1-(7- SULPHOAMIDOISOQUINOLINYL)GUANIDINE
Descriptor:UROKINASE-TYPE PLASMINOGEN ACTIVATOR, 1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE, SULFATE ION
Authors:Fish, P.V., Barber, C.G., Brown, D.G., Butt, R., Henry, B.T., Horne, V., Huggins, J.P., Mccleverty, D., Phillips, C., Webster, R., Dickinson, R.P., Collis, M.G., King, E., O'Gara, M., Mcintosh, F.
Deposit date:2008-02-07
Release date:2008-02-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines
J.Med.Chem., 50, 2007
2YJA
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STAPLED PEPTIDES BINDING TO ESTROGEN RECEPTOR ALPHA.
Descriptor:STAPLED PEPTIDE, ESTROGEN RECEPTOR, ESTRADIOL
Authors:Phillips, C., Roberts, L.R., Schade, M., Bazin, R., Bent, A., Davies, N.L., Irving, S.L., Moore, R., Pannifer, A.D., Brown, D.G., Pickford, A.R., Scott, A., Xu, B.
Deposit date:2011-05-19
Release date:2011-08-03
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Design and Structure of Stapled Peptides Binding to Estrogen Receptors.
J.Am.Chem.Soc., 133, 2011