1YMT
 
 | | Mouse SF-1 LBD | | Descriptor: | 1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADECANOYL PHOSPHATIDYL GLYCEROL, Nuclear receptor 0B2, Steroidogenic factor 1 | | Authors: | Krylova, I.N, Sablin, E.P, Moore, J, Xu, R.X, Waitt, G.M, Juzumiene, D, Bynum, J.M, Fletterick, R.J, Willson, T.M, Ingraham, H.A. | | Deposit date: | 2005-01-21 | | Release date: | 2005-03-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Structural analyses reveal phosphatidyl inositols as ligands for the NR5 orphan receptors SF-1 and LRH-1
Cell(Cambridge,Mass.), 120, 2005
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7PQT
 | | Apo human Kv3.1 cryo-EM structure | | Descriptor: | POTASSIUM ION, Potassium voltage-gated channel subfamily C member 1 | | Authors: | Botte, M, Huber, S, Bucher, D, Klint, J.K, Rodriguez, D, Tagmose, L, Chami, M, Cheng, R, Hennig, M, Abdul Rhaman, W. | | Deposit date: | 2021-09-20 | | Release date: | 2022-08-17 | | Last modified: | 2024-07-17 | | Method: | ELECTRON MICROSCOPY (2.65 Å) | | Cite: | Apo and ligand-bound high resolution Cryo-EM structures of the human Kv3.1 channel reveal a novel binding site for positive modulators.
Pnas Nexus, 1, 2022
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1JRI
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6F83
 | | Crystal Structure of Human Galectin-1 in Complex With Thienyl-1,2, 3-triazolyl Thiodigalactoside Inhibitor | | Descriptor: | 3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside, Galectin-1 | | Authors: | Collins, P.M, Blanchard, H. | | Deposit date: | 2017-12-12 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Aromatic heterocycle galectin-1 interactions for selective single-digit nM affinity ligands
To be published
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6XUZ
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4 | | Descriptor: | 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.07 Å) | | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6XV3
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 | | Descriptor: | 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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4IJ9
 | | Bovine PKA C-alpha in complex with 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone | | Descriptor: | 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone, cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha | | Authors: | Dreyer, M.K, Schiffer, A. | | Deposit date: | 2012-12-21 | | Release date: | 2013-05-01 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Accounting for Conformational Variability in Protein-Ligand Docking with NMR-Guided Rescoring
J.Am.Chem.Soc., 135, 2013
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8P6Q
 | | Racemic structure of TNFR1 cysteine-rich domain | | Descriptor: | D-TNFR-1 CRD2, SULFATE ION, Tumor necrosis factor-binding protein 1 | | Authors: | Lander, A.J, Jin, Y, Luk, L.Y.P. | | Deposit date: | 2023-05-28 | | Release date: | 2024-01-24 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Deciphering the Synthetic and Refolding Strategy of a Cysteine-Rich Domain in the Tumor Necrosis Factor Receptor (TNF-R) for Racemic Crystallography Analysis and d-Peptide Ligand Discovery.
Acs Bio Med Chem Au, 4, 2024
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2XXX
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5UT7
 | | Wild-type sperm whale myoglobin with nitrite | | Descriptor: | GLYCEROL, Myoglobin, NITRITE ION, ... | | Authors: | Wang, B, Thomas, L.M, Richter-Addo, G.B. | | Deposit date: | 2017-02-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Nitrosyl Myoglobins and Their Nitrite Precursors: Crystal Structural and Quantum Mechanics and Molecular Mechanics Theoretical Investigations of Preferred Fe -NO Ligand Orientations in Myoglobin Distal Pockets.
Biochemistry, 57, 2018
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5AIP
 | | Crystal structure of NadR in complex with 4-hydroxyphenylacetate | | Descriptor: | 4-HYDROXYPHENYLACETATE, TRANSCRIPTIONAL REGULATOR, MARR FAMILY | | Authors: | Liguori, A, Malito, E, Bottomley, M.J. | | Deposit date: | 2015-02-16 | | Release date: | 2016-03-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Molecular Basis of Ligand-Dependent Regulation of Nadr, the Transcriptional Repressor of Meningococcal Virulence Factor Nada.
Plos Pathog., 12, 2016
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2XXR
 | | Crystal structure of the GluK2 (GluR6) wild-type LBD dimer in complex with glutamate | | Descriptor: | CHLORIDE ION, GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 2, ... | | Authors: | Nayeem, N, Mayans, O, Green, T. | | Deposit date: | 2010-11-11 | | Release date: | 2011-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Conformational Flexibility of the Ligand-Binding Domain Dimer in Kainate Receptor Gating and Desensitization
J.Neurosci., 31, 2011
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2XXU
 | | Crystal structure of the GluK2 (GluR6) M770K LBD dimer in complex with glutamate | | Descriptor: | CHLORIDE ION, GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 2, ... | | Authors: | Nayeem, N, Mayans, O, Green, T. | | Deposit date: | 2010-11-12 | | Release date: | 2011-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Conformational Flexibility of the Ligand-Binding Domain Dimer in Kainate Receptor Gating and Desensitization
J.Neurosci., 31, 2011
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6XVC
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1 | | Descriptor: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Bader, G, Kessler, D, Wolkerstorfer, B. | | Deposit date: | 2020-01-21 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.098 Å) | | Cite: | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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3WG1
 | | Crystal structure of Agrocybe cylindracea galectin with lactose | | Descriptor: | Galactoside-binding lectin, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | | Authors: | Kuwabara, N, Hu, D, Tateno, H, Makio, H, Hirabayashi, J, Kato, R. | | Deposit date: | 2013-07-25 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational change of a unique sequence in a fungal galectin from Agrocybe cylindracea controls glycan ligand-binding specificity.
Febs Lett., 587, 2013
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2XXY
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6HM4
 | | Crystal structure of Rad4 BRCT1,2 in complex with a Mdb1 phosphopeptide | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, DNA damage response protein Mdb1, ... | | Authors: | Day, M, Rappas, M, Oliver, A.W, Pearl, L.H. | | Deposit date: | 2018-09-12 | | Release date: | 2018-10-17 | | Method: | X-RAY DIFFRACTION (1.770186 Å) | | Cite: | BRCT domains of the DNA damage checkpoint proteins TOPBP1/Rad4 display distinct specificities for phosphopeptide ligands.
Elife, 7, 2018
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3FO4
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6HBT
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3WG2
 | | Crystal structure of Agrocybe cylindracea galectin mutant (N46A) | | Descriptor: | Galactoside-binding lectin, TRIETHYLENE GLYCOL | | Authors: | Kuwabara, N, Hu, D, Tateno, H, Makio, H, Hirabayashi, J, Kato, R. | | Deposit date: | 2013-07-25 | | Release date: | 2013-11-27 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Conformational change of a unique sequence in a fungal galectin from Agrocybe cylindracea controls glycan ligand-binding specificity.
Febs Lett., 587, 2013
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2XXW
 | | Crystal structure of the GluK2 (GluR6) D776K LBD dimer in complex with glutamate | | Descriptor: | CHLORIDE ION, GLUTAMATE RECEPTOR, IONOTROPIC KAINATE 2, ... | | Authors: | Nayeem, N, Mayans, O, Green, T. | | Deposit date: | 2010-11-12 | | Release date: | 2011-02-09 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformational Flexibility of the Ligand-Binding Domain Dimer in Kainate Receptor Gating and Desensitization
J.Neurosci., 31, 2011
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1YE1
 | | T-To-T(High) quaternary transitions in human hemoglobin: betaY35A oxy (2MM IHP, 20% PEG) (1 test set) | | Descriptor: | Hemoglobin alpha chain, Hemoglobin beta chain, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Kavanaugh, J.S, Rogers, P.H, Arnone, A. | | Deposit date: | 2004-12-27 | | Release date: | 2005-01-04 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (4.5 Å) | | Cite: | Crystallographic evidence for a new ensemble of ligand-induced allosteric transitions in hemoglobin: the T-to-T(high) quaternary transitions.
Biochemistry, 44, 2005
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1Y7D
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1Y83
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7ZFS
 | | BRD4 in complex with FragLite32 | | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1,2-dimethoxy-benzene, Bromodomain-containing protein 4, ... | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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