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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.
Descriptor: 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
Authors:Williams, S.P, Reid, R.A, Convery, M.A.
Deposit date:2017-06-27
Release date:2017-11-08
Last modified:2020-07-29
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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BU of 5waw by Molmil
FcAbVance: Increasing our knowledge of antibody structural space to enable faster and better decision-making in antibody drug discovery
Descriptor: GLYCEROL, ZINC ION, fAb Heavy Chain, ...
Authors:Williams, S.P, Reid, R.A, Convery, M.
Deposit date:2017-06-27
Release date:2017-11-08
Last modified:2019-05-22
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.
Not Published
1A28
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BU of 1a28 by Molmil
HORMONE-BOUND HUMAN PROGESTERONE RECEPTOR LIGAND-BINDING DOMAIN
Descriptor: PROGESTERONE, PROGESTERONE RECEPTOR
Authors:Sigler, P.B, Williams, S.P.
Deposit date:1998-01-19
Release date:1998-07-15
Last modified:2024-02-07
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Atomic structure of progesterone complexed with its receptor.
Nature, 393, 1998
3RVF
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BU of 3rvf by Molmil
FXR with SRC1 and GSK2034
Descriptor: 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, ...
Authors:Williams, S.P, Madauss, K.P.
Deposit date:2011-05-06
Release date:2011-09-21
Last modified:2024-02-28
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
3RUU
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BU of 3ruu by Molmil
FXR with SRC1 and GSK237
Descriptor: 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, ...
Authors:Williams, S.P, Madauss, K.P.
Deposit date:2011-05-05
Release date:2011-09-21
Last modified:2024-02-28
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
3RUT
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BU of 3rut by Molmil
FXR with SRC1 and GSK359
Descriptor: 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, ...
Authors:Williams, S.P, Madauss, K.P.
Deposit date:2011-05-05
Release date:2011-09-21
Last modified:2024-02-28
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
6CMJ
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BU of 6cmj by Molmil
Human CAMKK2 with GSK650393
Descriptor: 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, ...
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
8ULD
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BU of 8uld by Molmil
SARA CoV-2 3C-like protease in complex with GSK3487016A
Descriptor: 1,2-ETHANEDIOL, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-{(2S,3R)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-[(propan-2-yl)amino]butan-2-yl}-L-leucinamide, Replicase polyprotein 1a
Authors:Williams, S.P, Concha, N.O.
Deposit date:2023-10-16
Release date:2024-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024
7N2A
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BU of 7n2a by Molmil
human PXR LBD bound to compound 2
Descriptor: 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
Authors:Williams, S.P, Wisely, G.B, Ramanjulu, J.M.
Deposit date:2021-05-28
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.26 Å)
Cite:Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
1SQN
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BU of 1sqn by Molmil
Progesterone Receptor Ligand Binding Domain with bound Norethindrone
Descriptor: (14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one, progesterone receptor
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:2023-08-23
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
3PLZ
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BU of 3plz by Molmil
Human LRH1 LBD bound to GR470
Descriptor: (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, ...
Authors:Williams, S.P, Xu, R, Zuercher, W.J.
Deposit date:2010-11-15
Release date:2011-03-30
Last modified:2024-02-21
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
3DCT
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BU of 3dct by Molmil
FXR with SRC1 and GW4064
Descriptor: 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
Authors:Williams, S.P, Madauss, K.P.
Deposit date:2008-06-04
Release date:2008-08-12
Last modified:2023-08-30
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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BU of 3dcu by Molmil
FXR with SRC1 and GSK8062
Descriptor: 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
Authors:Williams, S.P, Madauss, K.P.
Deposit date:2008-06-04
Release date:2008-08-12
Last modified:2023-08-30
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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BU of 3dt3 by Molmil
Human Estrogen receptor alpha LBD with GW368
Descriptor: 5-(4-hydroxyphenoxy)-6-(3-hydroxyphenyl)-7-methylnaphthalen-2-ol, Estrogen receptor
Authors:Williams, S.P, Miller, A.B.
Deposit date:2008-07-14
Release date:2008-09-09
Last modified:2024-03-13
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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BU of 3ff6 by Molmil
Human ACC2 CT domain with CP-640186
Descriptor: (3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE, Acetyl-CoA carboxylase 2
Authors:Williams, S.P, Madauss, K.P, Burkhart, W.A.
Deposit date:2008-12-02
Release date:2009-05-19
Last modified:2024-03-13
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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BU of 3hc5 by Molmil
FXR with SRC1 and GSK826
Descriptor: 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, ...
Authors:Williams, S.P, Madauss, K.P.
Deposit date:2009-05-05
Release date:2009-07-21
Last modified:2023-09-06
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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BU of 3hc6 by Molmil
FXR with SRC1 and GSK088
Descriptor: 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, ...
Authors:Williams, S.P, Madauss, K.P.
Deposit date:2009-05-05
Release date:2009-07-21
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (3.2 Å)
Cite:FXR agonist activity of conformationally constrained analogs of GW 4064.
Bioorg.Med.Chem.Lett., 19, 2009
4PIV
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BU of 4piv by Molmil
Human Fatty Acid Synthase Psi/KR Tri-Domain with NADPH and GSK2194069
Descriptor: 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, ...
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:2023-12-27
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
7RIV
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BU of 7riv by Molmil
human PXR LBD bound to GSK001
Descriptor: Dabrafenib, Isoform 1C of Nuclear receptor subfamily 1 group I member 2
Authors:Williams, S.P, Wisely, G.B, Ward, P.
Deposit date:2021-07-20
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
Descriptor: 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
Authors:Williams, S.P, Wisely, G.B, Ward, P.
Deposit date:2021-07-20
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite: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
Descriptor: 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
Authors:Williams, S.P, Wisely, G.B, Ward, P.
Deposit date:2021-07-20
Release date:2021-08-25
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.48 Å)
Cite:Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.
Acs Med.Chem.Lett., 12, 2021
1YOW
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BU of 1yow by Molmil
human Steroidogenic Factor 1 LBD with bound Co-factor Peptide
Descriptor: PHOSPHATIDYL ETHANOL, Steroidogenic factor 1, TIF2 peptide
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:2024-02-14
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
1YOK
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BU of 1yok by Molmil
crystal structure of human LRH-1 bound with TIF-2 peptide and phosphatidylglycerol
Descriptor: (2S)-3-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-2-[(6E)-HEXADEC-6-ENOYLOXY]PROPYL (8E)-OCTADEC-8-ENOATE, Nuclear receptor coactivator 2, Orphan nuclear receptor NR5A2
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:2024-02-14
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
4YQG
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BU of 4yqg by Molmil
Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
Descriptor: 4-amino-N-(cyclohexylmethyl)-1,2,5-oxadiazole-3-carboxamide, tRNA (guanine-N(1)-)-methyltransferase
Authors:Elkins, P.A, Bonnette, W.G, Williams, S.P, Stuckey, J.A.
Deposit date:2015-03-13
Release date:2016-03-16
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.858 Å)
Cite:Crystal structure of TrmD, a M1G37 tRNA Methyltransferase with SAM-competitive compounds
To Be Published
8UHO
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BU of 8uho by Molmil
Crystal structure of SARS CoV-2 3CL protease in complex with GSK4365096A
Descriptor: 3C-like proteinase nsp5, N-[(benzyloxy)carbonyl]-4-fluoro-L-phenylalanyl-N-[(2S,3Z)-1-[(2S)-oxolan-2-yl]-3-(2-oxooxolan-3-ylidene)propan-2-yl]-L-leucinamide
Authors:Concha, N.O, Williams, S.P.
Deposit date:2023-10-09
Release date:2024-03-13
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Exploration of the P1 residue in 3CL protease inhibitors leading to the discovery of a 2-tetrahydrofuran P1 replacement.
Bioorg.Med.Chem., 100, 2024

 

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