Author results

5WAV
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FC ABVANCE: INCREASING OUR KNOWLEDGE OF ANTIBODY STRUCTURAL SPACE TO ENABLE FASTER AND BETTER DECISION-MAKING IN ANTIBODY DRUG DISCOVERY.
Descriptor:Immunoglobulin gamma-1 heavy chain,Immunoglobulin gamma-1 heavy chain, N-ACETYL-D-GLUCOSAMINE, ALPHA-D-MANNOSE, ...
Authors:Williams, S.P., Reid, R.A., Convery, M.A.
Deposit date:2017-06-27
Release date:2017-11-08
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
To Be Published
5WAW
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FCABVANCE: INCREASING OUR KNOWLEDGE OF ANTIBODY STRUCTURAL SPACE TO ENABLE FASTER AND BETTER DECISION-MAKING IN ANTIBODY DRUG DISCOVERY
Descriptor:fAb Light Chain, fAb Heavy Chain, ZINC ION, ...
Authors:Williams, S.P., Reid, R.A., Convery, M.
Deposit date:2017-06-27
Release date:2017-11-08
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
To Be Published
1A28
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HORMONE-BOUND HUMAN PROGESTERONE RECEPTOR LIGAND-BINDING DOMAIN
Descriptor:PROGESTERONE RECEPTOR, PROGESTERONE
Authors:Sigler, P.B., Williams, S.P.
Deposit date:1998-01-19
Release date:1998-07-15
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Atomic structure of progesterone complexed with its receptor.
Nature, 393, 1998
1SQN
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PROGESTERONE RECEPTOR LIGAND BINDING DOMAIN WITH BOUND NORETHINDRONE
Descriptor:progesterone receptor, (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
Authors:Williams, S.P., Madauss, K.P., Deng, J.-S., Austin, R.J.H., Lambert, M.H., McLay, I., Pritchard, J., Short, S.A., Stewart, E.L., Uings, I.J.
Deposit date:2004-03-19
Release date:2004-07-27
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.451 Å)
Cite:Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes
J.Med.Chem., 47, 2004
3DCT
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FXR WITH SRC1 AND GW4064
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2008-06-04
Release date:2008-08-12
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.
Bioorg.Med.Chem.Lett., 18, 2008
3DCU
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FXR WITH SRC1 AND GSK8062
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2008-06-04
Release date:2008-08-12
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.95 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.
Bioorg.Med.Chem.Lett., 18, 2008
3DT3
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HUMAN ESTROGEN RECEPTOR ALPHA LBD WITH GW368
Descriptor:Estrogen receptor, 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol
Authors:Williams, S.P., Miller, A.B.
Deposit date:2008-07-14
Release date:2008-09-09
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands.
Bioorg.Med.Chem.Lett., 18, 2008
3FF6
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HUMAN ACC2 CT DOMAIN WITH CP-640186
Descriptor:Acetyl-CoA carboxylase 2, (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE
Authors:Williams, S.P., Madauss, K.P., Burkhart, W.A.
Deposit date:2008-12-02
Release date:2009-05-19
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.19 Å)
Cite:The human ACC2 CT-domain C-terminus is required for full functionality and has a novel twist.
Acta Crystallogr.,Sect.D, 65, 2009
3HC5
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FXR WITH SRC1 AND GSK826
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2009-05-05
Release date:2009-07-21
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
3HC6
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FXR WITH SRC1 AND GSK088
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2009-05-05
Release date:2009-07-21
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
3PLZ
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HUMAN LRH1 LBD BOUND TO GR470
Descriptor:FTZ-F1 related protein, Nuclear receptor coactivator 2, (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine, ...
Authors:Williams, S.P., Xu, R., Zuercher, W.J.
Deposit date:2010-11-15
Release date:2011-03-30
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Small Molecule Agonists of the Orphan Nuclear Receptors Steroidogenic Factor-1 (SF-1, NR5A1) and Liver Receptor Homologue-1 (LRH-1, NR5A2).
J.Med.Chem., 54, 2011
3RUT
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FXR WITH SRC1 AND GSK359
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2011-05-05
Release date:2011-09-21
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
3RUU
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FXR WITH SRC1 AND GSK237
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2011-05-05
Release date:2011-09-21
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (2.502 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
3RVF
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FXR WITH SRC1 AND GSK2034
Descriptor:Bile acid receptor, Nuclear receptor coactivator 1, SULFATE ION, ...
Authors:Williams, S.P., Madauss, K.P.
Deposit date:2011-05-06
Release date:2011-09-21
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
4PIV
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HUMAN FATTY ACID SYNTHASE PSI/KR TRI-DOMAIN WITH NADPH AND GSK2194069
Descriptor:Fatty acid synthase, CACODYLATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ...
Authors:Williams, S.P., Wang, L., Brown, K.K., Parrish, C.A., Hardwicke, M.A.
Deposit date:2014-05-09
Release date:2014-07-23
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.299 Å)
Cite:A human fatty acid synthase inhibitor binds beta-ketoacyl reductase in the keto-substrate site.
Nat.Chem.Biol., 10, 2014
6CMJ
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HUMAN CAMKK2 WITH GSK650393
Descriptor:Calcium/calmodulin-dependent protein kinase kinase 2, 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, FORMIC ACID, ...
Authors:Williams, S.P., Reid, R.A., Price, D.J., Drewry, D.H.
Deposit date:2018-03-05
Release date:2018-04-04
Last modified:2018-05-16
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model.
Bioorg. Med. Chem. Lett., 28, 2018
1YOK
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CRYSTAL STRUCTURE OF HUMAN LRH-1 BOUND WITH TIF-2 PEPTIDE AND PHOSPHATIDYLGLYCEROL
Descriptor:Orphan nuclear receptor NR5A2, Nuclear receptor coactivator 2, (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE
Authors:Krylova, I.N., Sablin, E.P., Moore, J., Xu, R.X., Waitt, G.M., MacKay, J.A., Juzumiene, D., Bynum, J.M., Madauss, K., Montana, V., Lebedeva, L., Suzawa, M., Williams, J.D., Williams, S.P., Guy, R.K., Thornton, J.W., Fletterick, R.J., Willson, T.M., Ingraham, H.A.
Deposit date:2005-01-27
Release date:2005-07-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1.
Cell(Cambridge,Mass.), 120, 2005
1YOW
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HUMAN STEROIDOGENIC FACTOR 1 LBD WITH BOUND CO-FACTOR PEPTIDE
Descriptor:Steroidogenic factor 1, TIF2 peptide, PHOSPHATIDYL ETHANOL
Authors:Krylova, I.N., Sablin, E.P., Xu, R.X., Waitt, G.M., Juzumiene, D., Williams, J.D., Ingraham, H.A., Willson, T.M., Williams, S.P., Montana, V., Madauss, K.P., Moore, J., Bynum, J.M., Lebedeva, L., MacKay, J.A., Suzawa, M., Guy, R.K., Thornton, J.W.
Deposit date:2005-01-28
Release date:2005-05-10
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1
Cell(Cambridge,Mass.), 120, 2005
1LV2
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HEPATOCYTE NUCLEAR FACTOR 4 IS A TRANSCRIPTION FACTOR THAT CONSTITUTIVELY BINDS FATTY ACIDS
Descriptor:Hepatocyte nuclear factor 4-gamma, PALMITIC ACID
Authors:Wisely, B., Miller, A.B., Davis, R.G., Spitzer, T., Shearer, B., Moore, J.T., Johnson, R., Sefler, A., Willson, T.M., Williams, S.P.
Deposit date:2002-05-24
Release date:2002-12-18
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Hepatocyte Nuclear Factor 4 Is a Transcription Factor that Constitutively Binds Fatty Acids.
Structure, 10, 2002
1NDE
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ESTROGEN RECEPTOR BETA WITH SELECTIVE TRIAZINE MODULATOR
Descriptor:Estrogen receptor beta, 4-(2-{[4-{[3-(4-CHLOROPHENYL)PROPYL]SULFANYL}-6-(1-PIPERAZINYL)-1,3,5-TRIAZIN-2-YL]AMINO}ETHYL)PHENOL
Authors:Henke, B.R., Consler, T.G., Go, N., Hale, R.L., Hohman, D.R., Jones, S.A., Lu, A.T., Moore, L.B., Moore, J.T., Orband-Miller, L.A., Robinett, R.G., Shearin, J., Spearing, P.K., Stewart, E.L., Turnbull, P.S., Weaver, S.L., Williams, S.P., Wisely, G.B., Lambert, M.H.
Deposit date:2002-12-09
Release date:2002-12-18
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (3 Å)
Cite:A New Series of Estrogen Receptor Modulators That Display Selectivity for Estrogen Receptor beta
J.Med.Chem., 45, 2002
1SR7
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PROGESTERONE RECEPTOR HORMONE BINDING DOMAIN WITH BOUND MOMETASONE FUROATE
Descriptor:Progesterone receptor, MOMETASONE FUROATE, SULFATE ION, ...
Authors:Madauss, K.P., Deng, S.-J., Austin, R.J., Lambert, M.H., McLay, I., Pritchard, J., Short, S.A., Stewart, E.L., Uings, I.J., Williams, S.P.
Deposit date:2004-03-22
Release date:2004-06-22
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes
J.Med.Chem., 47, 2004
2AA2
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MINERALOCORTICOID RECEPTOR WITH BOUND ALDOSTERONE
Descriptor:Mineralocorticoid receptor, B-OCTYLGLUCOSIDE, SULFATE ION, ...
Authors:Bledsoe, R.K., Madauss, K.P., Holt, J.A., Apolito, C.J., Lambert, M.H., Pearce, K.H., Stanley, T.B., Stewart, E.L., Trump, R.P., Willson, T.M., Williams, S.P.
Deposit date:2005-07-13
Release date:2005-07-26
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
J.Biol.Chem., 280, 2005
2AA5
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MINERALOCORTICOID RECEPTOR WITH BOUND PROGESTERONE
Descriptor:Mineralocorticoid receptor, PROGESTERONE
Authors:Bledsoe, R.K., Madauss, K.P., Holt, J.A., Apolito, C.J., Lambert, M.H., Pearce, K.H., Stanley, T.B., Stewart, E.L., Trump, R.P., Willson, T.M., Williams, S.P.
Deposit date:2005-07-13
Release date:2005-07-26
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
J.Biol.Chem., 280, 2005
2AA6
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MINERALOCORTICOID RECEPTOR S810L MUTANT WITH BOUND PROGESTERONE
Descriptor:Mineralocorticoid receptor, PROGESTERONE
Authors:Bledsoe, R.K., Madauss, K.P., Holt, J.A., Apolito, C.J., Lambert, M.H., Pearce, K.H., Stanley, T.B., Stewart, E.L., Trump, R.P., Willson, T.M., Williams, S.P.
Deposit date:2005-07-13
Release date:2005-07-26
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
J.Biol.Chem., 280, 2005
2AA7
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MINERALOCORTICOID RECEPTOR WITH BOUND DEOXYCORTICOSTERONE
Descriptor:Mineralocorticoid receptor, SULFATE ION, DESOXYCORTICOSTERONE, ...
Authors:Bledsoe, R.K., Madauss, K.P., Holt, J.A., Apolito, C.J., Lambert, M.H., Pearce, K.H., Stanley, T.B., Stewart, E.L., Trump, R.P., Willson, T.M., Williams, S.P.
Deposit date:2005-07-13
Release date:2005-07-26
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:A Ligand-mediated Hydrogen Bond Network Required for the Activation of the Mineralocorticoid Receptor
J.Biol.Chem., 280, 2005
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