7RIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7riv by Molmil](/molmil-images/mine/7riv) | 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
|
|
7RIO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7rio by Molmil](/molmil-images/mine/7rio) | 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
|
|
7RIU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7riu by Molmil](/molmil-images/mine/7riu) | 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
|
|
7T0R
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7t0r by Molmil](/molmil-images/mine/7t0r) | Crystal structure of the anti-CD4 adnectin 6940_B01 as a complex with the extracellular domains of CD4 and ibalizumab fAb | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Adnectin 6940_B01, Ibalizumab Heavy Chain, ... | Authors: | Williams, S.P, Concha, N.O, Wensel, D.L, Hong, X. | Deposit date: | 2021-11-30 | Release date: | 2022-01-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.65 Å) | Cite: | Novel Bent Conformation of CD4 Induced by HIV-1 Inhibitor Indirectly Prevents Productive Viral Attachment. J.Mol.Biol., 434, 2021
|
|
6MVQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mvq by Molmil](/molmil-images/mine/6mvq) | HCV NS5B 1b N316 bound to Compound 31 | Descriptor: | (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 | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
|
|
6MVP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mvp by Molmil](/molmil-images/mine/6mvp) | HCV NS5B 1b N316 bound to Compound 18 | Descriptor: | (4-{[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid, Genome polyprotein | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mvo by Molmil](/molmil-images/mine/6mvo) | HCV NS5B 1A Y316 bound to Compound 49 | Descriptor: | 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 | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6mvk by Molmil](/molmil-images/mine/6mvk) | HCV NS5B 1b N316 bound to Compound 18 | Descriptor: | (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 | Authors: | Williams, S.P, Kahler, K, Price, D.J, Peat, A.J. | Deposit date: | 2018-10-26 | Release date: | 2019-09-04 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor. J.Med.Chem., 62, 2019
|
|
7N2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7n2a by Molmil](/molmil-images/mine/7n2a) | 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
|
|
6CMJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6cmj by Molmil](/molmil-images/mine/6cmj) | 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
|
|
5WAV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5wav by Molmil](/molmil-images/mine/5wav) | |
8ULD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8uld by Molmil](/molmil-images/mine/8uld) | 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
|
|
5WAW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5waw by Molmil](/molmil-images/mine/5waw) | |
1SQN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1sqn by Molmil](/molmil-images/mine/1sqn) | 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
|
|
4PIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4piv by Molmil](/molmil-images/mine/4piv) | 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
|
|
4KB7
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kb7 by Molmil](/molmil-images/mine/4kb7) | HCV NS5B GT1B N316Y with CMPD 32 | Descriptor: | 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 | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-23 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
|
|
4KHR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4khr by Molmil](/molmil-images/mine/4khr) | HCV NS5B GT1A C316Y with GSK5852 | Descriptor: | 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 | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-05-01 | Release date: | 2013-05-29 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
|
|
4KHM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4khm by Molmil](/molmil-images/mine/4khm) | HCV NS5B GT1A with GSK5852 | Descriptor: | HCV Polymerase, SULFATE ION, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-30 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
|
|
3RUT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rut by Molmil](/molmil-images/mine/3rut) | 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
|
|
3RVF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rvf by Molmil](/molmil-images/mine/3rvf) | 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
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ruu by Molmil](/molmil-images/mine/3ruu) | 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
|
|
3PLZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3plz by Molmil](/molmil-images/mine/3plz) | 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
|
|
4KAI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kai by Molmil](/molmil-images/mine/4kai) | HCV NS5B GT1B N316 with GSK5852A | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-22 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
|
|
4KE5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ke5 by Molmil](/molmil-images/mine/4ke5) | HCV NS5B GT1B N316Y with GSK5852 | Descriptor: | HCV Polymerase, [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-25 | Release date: | 2013-05-15 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
|
|
4KBI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4kbi by Molmil](/molmil-images/mine/4kbi) | HCV NS5B GT1B N316Y with CMPD 4 | Descriptor: | 5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide, HCV Polymerase | Authors: | Williams, S.P, Kahler, K.M, Shotwell, J.B. | Deposit date: | 2013-04-23 | Release date: | 2013-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase. J.Med.Chem., 57, 2014
|
|