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PDB: 59 件
5WAV
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BU of 5wav by Molmil
Fc AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Immunoglobulin gamma-1 heavy chain,Immunoglobulin gamma-1 heavy chain
著者Williams, S.P, Reid, R.A, Convery, M.A.
登録日2017-06-27
公開日2017-11-08
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
To Be Published
7N2A
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BU of 7n2a by Molmil
human PXR LBD bound to compound 2
分子名称: 5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one, Isoform 1C of Nuclear receptor subfamily 1 group I member 2
著者Williams, S.P, Wisely, G.B, Ramanjulu, J.M.
登録日2021-05-28
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
4PIV
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BU of 4piv by Molmil
Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and GSK2194069
分子名称: 4-[4-(1-benzofuran-5-yl)phenyl]-5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, CACODYLATE ION, Fatty acid synthase, ...
著者Williams, S.P, Wang, L, Brown, K.K, Parrish, C.A, Hardwicke, M.A.
登録日2014-05-09
公開日2014-07-23
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.299 Å)
主引用文献A human fatty acid synthase inhibitor binds beta-ketoacyl reductase in the keto-substrate site.
Nat.Chem.Biol., 10, 2014
3DCT
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BU of 3dct by Molmil
FXR with SRC1 and GW4064
分子名称: 3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1
著者Williams, S.P, Madauss, K.P.
登録日2008-06-04
公開日2008-08-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.
Bioorg.Med.Chem.Lett., 18, 2008
7RIV
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BU of 7riv by Molmil
human PXR LBD bound to GSK001
分子名称: Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
7RIO
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BU of 7rio by Molmil
human PXR LBD bound to GSK003
分子名称: Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-[3-(2-tert-butyl-5-{2-[2-(methanesulfonyl)ethyl]pyrimidin-4-yl}-1,3-thiazol-4-yl)-2-fluorophenyl]-2,5-difluorobenzene-1-sulfonamide
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.48 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
7RIU
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BU of 7riu by Molmil
human PXR LBD bound to GSK002
分子名称: Isoform 1C of Nuclear receptor subfamily 1 group I member 2, N-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}thiophene-3-sulfonamide
著者Williams, S.P, Wisely, G.B, Ward, P.
登録日2021-07-20
公開日2021-08-25
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
5WAW
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BU of 5waw by Molmil
FcAbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery
分子名称: GLYCEROL, ZINC ION, fAb Heavy Chain, ...
著者Williams, S.P, Reid, R.A, Convery, M.
登録日2017-06-27
公開日2017-11-08
最終更新日2019-05-22
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献AbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery.
Not Published
3PLZ
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BU of 3plz by Molmil
Human LRH1 LBD bound to GR470
分子名称: (3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine, 1,2-ETHANEDIOL, FTZ-F1 related protein, ...
著者Williams, S.P, Xu, R, Zuercher, W.J.
登録日2010-11-15
公開日2011-03-30
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献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
3RUU
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BU of 3ruu by Molmil
FXR with SRC1 and GSK237
分子名称: 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ...
著者Williams, S.P, Madauss, K.P.
登録日2011-05-05
公開日2011-09-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (2.502 Å)
主引用文献Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
3RUT
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BU of 3rut by Molmil
FXR with SRC1 and GSK359
分子名称: 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ...
著者Williams, S.P, Madauss, K.P.
登録日2011-05-05
公開日2011-09-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
3RVF
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BU of 3rvf by Molmil
FXR with SRC1 and GSK2034
分子名称: 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1, ...
著者Williams, S.P, Madauss, K.P.
登録日2011-05-06
公開日2011-09-21
最終更新日2024-02-28
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene.
Bioorg.Med.Chem.Lett., 21, 2011
6CMJ
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BU of 6cmj by Molmil
Human CAMKK2 with GSK650393
分子名称: 1,2-ETHANEDIOL, 2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid, Calcium/calmodulin-dependent protein kinase kinase 2, ...
著者Williams, S.P, Reid, R.A, Price, D.J, Drewry, D.H.
登録日2018-03-05
公開日2018-04-04
最終更新日2018-05-16
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献An orally available, brain-penetrant CAMKK2 inhibitor reduces food intake in rodent model.
Bioorg. Med. Chem. Lett., 28, 2018
6MVQ
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BU of 6mvq by Molmil
HCV NS5B 1b N316 bound to Compound 31
分子名称: (4-{1-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-1H-1,2,4-triazol-5-yl}-2-fluorophenyl)boronic acid, HCV Polymerase
著者Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
登録日2018-10-26
公開日2019-09-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
1SQN
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BU of 1sqn by Molmil
Progesterone Receptor Ligand Binding Domain with bound Norethindrone
分子名称: (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one, progesterone receptor
著者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.
登録日2004-03-19
公開日2004-07-27
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.451 Å)
主引用文献Progesterone receptor ligand binding pocket flexibility: crystal structures of the norethindrone and mometasone furoate complexes
J.Med.Chem., 47, 2004
3FF6
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BU of 3ff6 by Molmil
Human ACC2 CT domain with CP-640186
分子名称: (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE, Acetyl-CoA carboxylase 2
著者Williams, S.P, Madauss, K.P, Burkhart, W.A.
登録日2008-12-02
公開日2009-05-19
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3.19 Å)
主引用文献The human ACC2 CT-domain C-terminus is required for full functionality and has a novel twist.
Acta Crystallogr.,Sect.D, 65, 2009
3DT3
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BU of 3dt3 by Molmil
Human Estrogen receptor alpha LBD with GW368
分子名称: 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol, Estrogen receptor
著者Williams, S.P, Miller, A.B.
登録日2008-07-14
公開日2008-09-09
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Synthesis of 3-alkyl naphthalenes as novel estrogen receptor ligands.
Bioorg.Med.Chem.Lett., 18, 2008
3HC5
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BU of 3hc5 by Molmil
FXR with SRC1 and GSK826
分子名称: 3-(6-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1-benzothiophen-2-yl)benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ...
著者Williams, S.P, Madauss, K.P.
登録日2009-05-05
公開日2009-07-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
3DCU
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BU of 3dcu by Molmil
FXR with SRC1 and GSK8062
分子名称: 6-(4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)naphthalene-1-carboxylic acid, Bile acid receptor, Nuclear receptor coactivator 1
著者Williams, S.P, Madauss, K.P.
登録日2008-06-04
公開日2008-08-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064.
Bioorg.Med.Chem.Lett., 18, 2008
3HC6
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BU of 3hc6 by Molmil
FXR with SRC1 and GSK088
分子名称: 3-[(5-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-1H-indol-1-yl)methyl]benzoic acid, Bile acid receptor, Nuclear receptor coactivator 1, ...
著者Williams, S.P, Madauss, K.P.
登録日2009-05-05
公開日2009-07-21
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
6MVP
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BU of 6mvp by Molmil
HCV NS5B 1b N316 bound to Compound 18
分子名称: (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein
著者Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
登録日2018-10-26
公開日2019-09-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
6MVO
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BU of 6mvo by Molmil
HCV NS5B 1A Y316 bound to Compound 49
分子名称: 6-[(7-chloro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)(methylsulfonyl)amino]-5-cyclopropyl-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, RNA-directed RNA polymerase, SULFATE ION
著者Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
登録日2018-10-26
公開日2019-09-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
6MVK
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BU of 6mvk by Molmil
HCV NS5B 1b N316 bound to Compound 18
分子名称: (4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid, HCV Polymerase
著者Williams, S.P, Kahler, K, Price, D.J, Peat, A.J.
登録日2018-10-26
公開日2019-09-04
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
J.Med.Chem., 62, 2019
4KB7
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BU of 4kb7 by Molmil
HCV NS5B GT1B N316Y with CMPD 32
分子名称: 5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase
著者Williams, S.P, Kahler, K.M, Shotwell, J.B.
登録日2013-04-23
公開日2013-05-08
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014
4KHR
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BU of 4khr by Molmil
HCV NS5B GT1A C316Y with GSK5852
分子名称: NS5B RNA-dependent RNA polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
著者Williams, S.P, Kahler, K.M, Shotwell, J.B.
登録日2013-05-01
公開日2013-05-29
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
J.Med.Chem., 57, 2014

 

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