4TXS
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![BU of 4txs by Molmil](/molmil-images/mine/4txs) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | (4-hydroxyphenyl)acetonitrile, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-07 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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2Z01
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![BU of 2z01 by Molmil](/molmil-images/mine/2z01) | Crystal structure of phosphoribosylaminoimidazole synthetase from Geobacillus kaustophilus | Descriptor: | Phosphoribosylformylglycinamidine cyclo-ligase | Authors: | Kanagawa, M, Baba, S, Kuramitsu, S, Yokoyama, S, Kawai, G, Sampei, G, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2007-05-06 | Release date: | 2007-11-06 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structures and ligand binding of PurM proteins from Thermus thermophilus and Geobacillus kaustophilus J.Biochem., 2015
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4TY8
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![BU of 4ty8 by Molmil](/molmil-images/mine/4ty8) | An Ligand-observed Mass Spectrometry-based Approach Integrated into the Fragment Based Lead Discovery Pipeline | Descriptor: | 6-methyl-2H-chromen-2-one, Polyprotein | Authors: | Shui, W, Yang, C, Lin, J, Chen, X, Qin, S, Chen, S. | Deposit date: | 2014-07-08 | Release date: | 2015-05-06 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | A ligand-observed mass spectrometry approach integrated into the fragment based lead discovery pipeline Sci Rep, 5, 2015
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4U8W
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![BU of 4u8w by Molmil](/molmil-images/mine/4u8w) | HIV-1 wild Type protease with GRL-050-10A (a Gem-difluoro-bis-Tetrahydrofuran as P2-Ligand) | Descriptor: | (3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | Authors: | Wang, Y.-F, Agniswamy, J, Weber, I.T. | Deposit date: | 2014-08-05 | Release date: | 2014-11-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Design of gem-Difluoro-bis-Tetrahydrofuran as P2 Ligand for HIV-1 Protease Inhibitors to Improve Brain Penetration: Synthesis, X-ray Studies, and Biological Evaluation. Chemmedchem, 10, 2015
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1R20
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![BU of 1r20 by Molmil](/molmil-images/mine/1r20) | Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to the synthetic agonist BYI06830 | Descriptor: | ECDYSONE RECEPTOR, L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE, N-(TERT-BUTYL)-3,5-DIMETHYL-N'-[(5-METHYL-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)CARBONYL]BENZOHYDRAZIDE, ... | Authors: | Billas, I.M.L, Iwema, T, Garnier, J.M, Mitschler, A, Rochel, N, Moras, D, Structural Proteomics in Europe (SPINE) | Deposit date: | 2003-09-25 | Release date: | 2003-11-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural adaptability in the ligand-binding pocket of the ecdysone hormone receptor. Nature, 426, 2003
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1HPB
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![BU of 1hpb by Molmil](/molmil-images/mine/1hpb) | |
6HN6
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![BU of 6hn6 by Molmil](/molmil-images/mine/6hn6) | A revisited version of the apo structure of the ligand-binding domain of the human nuclear receptor RXR-ALPHA | Descriptor: | 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Retinoic acid receptor RXR-alpha | Authors: | Eberhardt, J, McEwen, A.G, Bourguet, W, Moras, D, Dejaegere, A. | Deposit date: | 2018-09-14 | Release date: | 2019-02-20 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.71 Å) | Cite: | A revisited version of the apo structure of the ligand-binding domain of the human nuclear receptor retinoic X receptor alpha. Acta Crystallogr F Struct Biol Commun, 75, 2019
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5TN3
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![BU of 5tn3 by Molmil](/molmil-images/mine/5tn3) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the estradiol derivative, (8S,9S,13S,14S)-17-((4-isopropylphenyl)amino)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol | Descriptor: | (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol, Estrogen receptor, Nuclear receptor coactivator 2 | Authors: | Nwachukwu, J.C, Erumbi, R, Srinivasan, S, Bruno, N.E, Nowak, J, Izard, T, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | Deposit date: | 2016-10-13 | Release date: | 2017-01-18 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.543 Å) | Cite: | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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2BU7
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![BU of 2bu7 by Molmil](/molmil-images/mine/2bu7) | crystal structures of human pyruvate dehydrogenase kinase 2 containing physiological and synthetic ligands | Descriptor: | N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE, PYRUVATE DEHYDROGENASE KINASE ISOENZYME 2 | Authors: | Knoechel, T.R, Tucker, A.D, Robinson, C.M, Phillips, C, Taylor, W, Bungay, P.J, Kasten, S.A, Roche, T.E, Brown, D.G. | Deposit date: | 2005-06-08 | Release date: | 2006-02-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Regulatory Roles of the N-Terminal Domain Based on Crystal Structures of Human Pyruvate Dehydrogenase Kinase 2 Containing Physiological and Synthetic Ligands. Biochemistry, 45, 2006
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1R1K
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![BU of 1r1k by Molmil](/molmil-images/mine/1r1k) | Crystal structure of the ligand-binding domains of the heterodimer EcR/USP bound to ponasterone A | Descriptor: | 2,3,14,20,22-PENTAHYDROXYCHOLEST-7-EN-6-ONE, Ecdysone receptor, L-ALPHA-PHOSPHATIDYL-BETA-OLEOYL-GAMMA-PALMITOYL-PHOSPHATIDYLETHANOLAMINE, ... | Authors: | Billas, I.M.L, Iwema, T, Garnier, J.-M, Mitschler, A, Rochel, N, Moras, D, Structural Proteomics in Europe (SPINE) | Deposit date: | 2003-09-24 | Release date: | 2003-11-18 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural adaptability in the ligand-binding pocket of the ecdysone hormone receptor. Nature, 426, 2003
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6SPZ
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![BU of 6spz by Molmil](/molmil-images/mine/6spz) | |
6W9K
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![BU of 6w9k by Molmil](/molmil-images/mine/6w9k) | |
4R8H
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![BU of 4r8h by Molmil](/molmil-images/mine/4r8h) | The role of protein-ligand contacts in allosteric regulation of the Escherichia coli Catabolite Activator Protein | Descriptor: | 6-(6-AMINO-PURIN-9-YL)-2-THIOXO-TETRAHYDRO-2-FURO[3,2-D][1,3,2]DIOXAPHOSPHININE-2,7-DIOL, GLYCEROL, cAMP-activated global transcriptional regulator CRP | Authors: | Townsend, P.D, Pohl, E, McLeish, T.C.B, Rodgers, T.L, Glover, L.C, Korhonen, H.J, Wilson, M.R, Hodgson, D.R.W, Cann, M.J. | Deposit date: | 2014-09-02 | Release date: | 2015-07-22 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | The Role of Protein-Ligand Contacts in Allosteric Regulation of the Escherichia coli Catabolite Activator Protein. J.Biol.Chem., 290, 2015
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6CQC
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6W9L
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![BU of 6w9l by Molmil](/molmil-images/mine/6w9l) | Structure of the Ancestral Glucocorticoid Receptor 2 ligand binding domain in complex with deacetylated deflazacort and PGC1a coregulator fragment | Descriptor: | (4aR,4bS,5S,6aS,6bS,9aR,10aS,10bS)-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8-trimethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H-naphtho[2',1':4,5]indeno[1,2-d][1,3]oxazol-2-one, GLYCEROL, Glucocorticoid Receptor, ... | Authors: | Liu, X, Ortlund, E.A. | Deposit date: | 2020-03-23 | Release date: | 2020-11-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Disruption of a key ligand-H-bond network drives dissociative properties in vamorolone for Duchenne muscular dystrophy treatment. Proc.Natl.Acad.Sci.USA, 117, 2020
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7B4Y
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![BU of 7b4y by Molmil](/molmil-images/mine/7b4y) | |
3HCQ
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![BU of 3hcq by Molmil](/molmil-images/mine/3hcq) | Structural analysis of the choline binding protein ChoX in a semi-closed and ligand-free conformation | Descriptor: | Putative choline ABC transporter, periplasmic solute-binding component | Authors: | Oswald, C, Smits, S.H.J, Hoeing, M, Bremer, E, Schmitt, L. | Deposit date: | 2009-05-06 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Structural analysis of the choline-binding protein ChoX in a semi-closed and ligand-free conformation. Biol.Chem., 390, 2009
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4UE1
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![BU of 4ue1 by Molmil](/molmil-images/mine/4ue1) | Structure of the stapled peptide YS-01 bound to MDM2 | Descriptor: | E3 UBIQUITIN-PROTEIN LIGASE MDM2, YS-01 | Authors: | Tan, Y.S, Reeks, J, Brown, C.J, Jennings, C.E, Eapen, R.S, Tng, Q.S, Thean, D, Ying, Y.T, Gago, F.J.F, Lane, D.P, Noble, M.E.M, Verma, C. | Deposit date: | 2014-12-14 | Release date: | 2016-01-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design. J Phys Chem Lett, 7, 2016
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6VCE
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![BU of 6vce by Molmil](/molmil-images/mine/6vce) | HIV-1 wild type protease with GRL-026-18A, a crown-like tetrahydropyranotetrahydrofuran with a bridged methylene group as a P2 ligand | Descriptor: | CHLORIDE ION, GLYCEROL, N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide, ... | Authors: | Wang, Y.-F, Kneller, D.W, Weber, I.T. | Deposit date: | 2019-12-20 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.18 Å) | Cite: | Design, Synthesis, and X-ray Studies of Potent HIV-1 Protease Inhibitors with P2-Carboxamide Functionalities. Acs Med.Chem.Lett., 11, 2020
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7WJ4
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![BU of 7wj4 by Molmil](/molmil-images/mine/7wj4) | |
7WIZ
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![BU of 7wiz by Molmil](/molmil-images/mine/7wiz) | Structural basis for ligand binding modes of CTP synthase | Descriptor: | CTP synthase, GLUTAMINE, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | Authors: | Liu, J.L, Guo, C.J. | Deposit date: | 2022-01-05 | Release date: | 2023-01-11 | Last modified: | 2024-06-26 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Structural basis for ligand binding modes of CTP synthase. Proc.Natl.Acad.Sci.USA, 118, 2021
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4ZNS
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![BU of 4zns by Molmil](/molmil-images/mine/4zns) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 3-Fluoro-substituted OBHS derivative | Descriptor: | 3-fluorophenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate, Estrogen receptor, Nuclear receptor-interacting peptide | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-05-05 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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7C70
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![BU of 7c70 by Molmil](/molmil-images/mine/7c70) | Crystal structure of beta-glycosides-binding protein (W67A) of ABC transporter in an open-liganded state bound to gentiobiose | Descriptor: | 1,2-ETHANEDIOL, CARBON DIOXIDE, DI(HYDROXYETHYL)ETHER, ... | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | Deposit date: | 2020-05-22 | Release date: | 2020-09-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers. J.Mol.Biol., 432, 2020
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7C6I
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![BU of 7c6i by Molmil](/molmil-images/mine/7c6i) | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in an open-liganded state bound to sophorose | Descriptor: | 1,2-ETHANEDIOL, 1,3-BUTANEDIOL, ACETATE ION, ... | Authors: | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | Deposit date: | 2020-05-21 | Release date: | 2020-09-16 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers. J.Mol.Biol., 432, 2020
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4ZNU
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![BU of 4znu by Molmil](/molmil-images/mine/4znu) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in complex with a 2-Methyl-substituted OBHS derivative | Descriptor: | 2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate, Estrogen receptor, Nuclear receptor-interacting peptide | Authors: | Nwachukwu, J.C, Srinivasan, S, Zheng, Y, Wang, S, Min, J, Dong, C, Liao, Z, Cavett, V, Nowak, J, Houtman, R, Carlson, K.E, Josan, J.S, Elemento, O, Katzenellenbogen, J.A, Zhou, H.B, Nettles, K.W. | Deposit date: | 2015-05-05 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Predictive features of ligand-specific signaling through the estrogen receptor. Mol.Syst.Biol., 12, 2016
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