6WMW
 
 | | GFRAL receptor bound with two antibody Fabs (3P10, 25M22) | | Descriptor: | FAB25M22 heavy chain fragment, FAB25M22 light chain, FAB3P10 heavy chain fragment, ... | | Authors: | White, A, Lakshminarasimhan, D, Olland, A, Suto, R.K. | | Deposit date: | 2020-04-21 | | Release date: | 2020-07-15 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Antibody-mediated inhibition of GDF15-GFRAL activity reverses cancer cachexia in mice.
Nat Med, 26, 2020
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3AUN
 | | Crystal structure of the rat vitamin D receptor ligand binding domain complexed with YR335 and a synthetic peptide containing the NR2 box of DRIP 205 | | Descriptor: | (2R)-2-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)pentan-3-yl]-2-methylphenoxy}butane-1,4-diol, DRIP 205 NR2 box peptide, Vitamin D3 receptor | | Authors: | Kakuda, S, Takimoto-Kamimura, M. | | Deposit date: | 2011-02-10 | | Release date: | 2012-02-15 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Design, synthesis and X-ray crystallographic study of new nonsecosteroidal vitamin D receptor ligands
Bioorg.Med.Chem.Lett., 21, 2011
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5UDC
 | | Crystal Structure of RSV F A2 Bound to MEDI8897 | | Descriptor: | CHLORIDE ION, Fusion glycoprotein F0, MEDI8897 Fab Heavy Chain, ... | | Authors: | McLellan, J.S. | | Deposit date: | 2016-12-26 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.45 Å) | | Cite: | A highly potent extended half-life antibody as a potential RSV vaccine surrogate for all infants.
Sci Transl Med, 9, 2017
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6DXK
 | | Glucocorticoid Receptor in complex with Compound 11 | | Descriptor: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name), Glucocorticoid receptor | | Authors: | Rew, Y, Du, X, Eksterowicz, J, Zhou, H, Jahchan, N, Zhu, L, Yan, X, Kawai, H, McGee, L.R, Medina, J.C, Huang, T, Chen, C, Zavorotinskaya, T, Sutimantanapi, D, Waszczuk, J, Jackson, E, Huang, E, Ye, Q, Fantin, V.R, Daqing, S. | | Deposit date: | 2018-06-29 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Discovery of a Potent and Selective Steroidal Glucocorticoid Receptor Antagonist (ORIC-101).
J. Med. Chem., 61, 2018
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8YRG
 | | CryoEM structure of fospropofol-bound MRGPRX4-Gq complex | | Descriptor: | Gs-mini-Gq chimera, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Cao, C, Fay, J.F, Roth, B.L. | | Deposit date: | 2024-03-21 | | Release date: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (3.14 Å) | | Cite: | MRGPRX4 mediates phospho-drug-associated pruritus in a humanized mouse model.
Sci Transl Med, 16, 2024
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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
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7LBM
 | | Structure of the human Mediator-bound transcription pre-initiation complex | | Descriptor: | CDK-activating kinase assembly factor MAT1, Cyclin-H, Cyclin-dependent kinase 7, ... | | Authors: | Abdella, R, Talyzina, A, He, Y. | | Deposit date: | 2021-01-08 | | Release date: | 2021-03-24 | | Last modified: | 2021-04-14 | | Method: | ELECTRON MICROSCOPY (4.8 Å) | | Cite: | Structure of the human Mediator-bound transcription preinitiation complex.
Science, 372, 2021
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4YKN
 | | Pi3K alpha lipid kinase with Active Site Inhibitor | | Descriptor: | 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein | | Authors: | Elkins, P.A. | | Deposit date: | 2015-03-04 | | Release date: | 2015-06-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT).
Acs Med.Chem.Lett., 6, 2015
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7EMF
 | | Human Mediator (deletion of MED1-IDR) in a Tail-extended conformation | | Descriptor: | Isoform 2 of Mediator of RNA polymerase II transcription subunit 16, Isoform 2 of Mediator of RNA polymerase II transcription subunit 8, Mediator of RNA polymerase II transcription subunit 1, ... | | Authors: | Yin, X, Li, J, Wu, Z, Liu, W, Xu, Y. | | Deposit date: | 2021-04-13 | | Release date: | 2021-05-05 | | Last modified: | 2024-06-05 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structures of the human Mediator and Mediator-bound preinitiation complex.
Science, 372, 2021
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7KYF
 | | Botulism Neurooxin Light Chain A app form | | Descriptor: | Bont/A1, N-[(3,5-dichlorophenyl)sulfonyl]-L-isoleucyl-N-hydroxy-L-norvalinamide, ZINC ION | | Authors: | Ortega, M.E, Salzameda, N.T. | | Deposit date: | 2020-12-07 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7KYH
 | | Botulism Neurooxin Light Chain A app form | | Descriptor: | Bont/A1, N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide, ZINC ION | | Authors: | Ortega, M.E, Salzameda, N.T. | | Deposit date: | 2020-12-07 | | Release date: | 2021-04-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.91 Å) | | Cite: | Discovery of Dipeptides as Potent Botulinum Neurotoxin A Light-Chain Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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8RPO
 | | BFL1 in complex with a reversible covalent ligand | | Descriptor: | (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 | | Authors: | Hargreaves, D. | | Deposit date: | 2024-01-16 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen.
Acs Med.Chem.Lett., 15, 2024
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7KY2
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3WT5
 | | A mixed population of antagonist and agonist binding conformers in a single crystal explains partial agonism against vitamin D receptor: Active vitamin D analogues with 22R-alkyl group | | Descriptor: | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | | Deposit date: | 2014-04-08 | | Release date: | 2014-06-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A Mixed Population of Antagonist and Agonist Binding Conformers in a Single Crystal Explains Partial Agonism against Vitamin D Receptor: Active Vitamin D Analogues with 22R-Alkyl Group.
J.Med.Chem., 57, 2014
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3WT6
 | | A mixed population of antagonist and agonist binding conformers in a single crystal explains partial agonism against vitamin D receptor: Active vitamin D analogues with 22R-alkyl group | | Descriptor: | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | | Deposit date: | 2014-04-08 | | Release date: | 2014-06-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A Mixed Population of Antagonist and Agonist Binding Conformers in a Single Crystal Explains Partial Agonism against Vitamin D Receptor: Active Vitamin D Analogues with 22R-Alkyl Group.
J.Med.Chem., 57, 2014
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5AWK
 | | Crystal structure of VDR-LBD/partial agonist complex: 22S-ethyl analogue | | Descriptor: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-5-oxidanyl-pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor,Vitamin D3 receptor | | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | | Deposit date: | 2015-07-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Fine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity.
Bioorg.Med.Chem., 23, 2015
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5AWJ
 | | Crystal structure of VDR-LBD/partial agonist complex: 22S-hexyl analogue | | Descriptor: | (1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)nonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor,Vitamin D3 receptor | | Authors: | Anami, Y, Itoh, T, Inaba, Y, Nakabayashi, M, Ikura, T, Ito, N, Yamamoto, K. | | Deposit date: | 2015-07-04 | | Release date: | 2015-11-18 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Fine tuning of agonistic/antagonistic activity for vitamin D receptor by 22-alkyl chain length of ligands: 22S-Hexyl compound unexpectedly restored agonistic activity.
Bioorg.Med.Chem., 23, 2015
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3WT7
 | | Crystal structure of VDR-LBD complexed with 22R-Butyl-2-methylidene-26,27-dimethyl-19,24-dinor-1 ,25-dihydroxyvitamin D3 | | Descriptor: | (1R,3R,7E,17beta)-17-[(2R,3R)-3-butyl-5-ethyl-5-hydroxyheptan-2-yl]-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | Authors: | Anami, Y, Itoh, T, Yamamoto, K. | | Deposit date: | 2014-04-08 | | Release date: | 2014-06-11 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | A Mixed Population of Antagonist and Agonist Binding Conformers in a Single Crystal Explains Partial Agonism against Vitamin D Receptor: Active Vitamin D Analogues with 22R-Alkyl Group.
J.Med.Chem., 57, 2014
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3P3S
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3P3U
 | | Human transthyretin (TTR) complexed with 5-(2-ethoxyphenyl)-3-(pyridin-4-yl)-1,2,4-oxadiazole | | Descriptor: | 4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine, Transthyretin | | Authors: | Connelly, S, Wilson, I.A. | | Deposit date: | 2010-10-05 | | Release date: | 2011-08-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Potent kinetic stabilizers that prevent transthyretin-mediated cardiomyocyte proteotoxicity.
Sci Transl Med, 3, 2011
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3P3R
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3P3T
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5UDD
 | | Crystal Structure of RSV F B9320 Bound to MEDI8897 | | Descriptor: | Fusion glycoprotein F0, MEDI8897 Fab Heavy Chain, MEDI8897 Fab Light Chain, ... | | Authors: | McLellan, J.S. | | Deposit date: | 2016-12-26 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (4.3 Å) | | Cite: | A highly potent extended half-life antibody as a potential RSV vaccine surrogate for all infants.
Sci Transl Med, 9, 2017
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5QJ1
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5QJ0
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