3QMK
 
 | | Crystal structure of the E2 domain of APLP1 in complex with heparin hexasaccharide | | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, Amyloid-like protein 1, SULFATE ION | | Authors: | Xue, Y, Ha, Y. | | Deposit date: | 2011-02-04 | | Release date: | 2011-10-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Crystal structure of amyloid precursor-like protein 1 and heparin complex suggests a dual role of heparin in E2 dimerization.
Proc.Natl.Acad.Sci.USA, 108, 2011
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3TXT
 | | Crystal structure of GlpG in complex with inhibitor DFP | | Descriptor: | DIISOPROPYL PHOSPHONATE, Rhomboid protease glpG | | Authors: | Xue, Y, Ha, Y. | | Deposit date: | 2011-09-23 | | Release date: | 2011-12-07 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The crystal structure of rhomboid protease GlpG in complex with a mechanism-based inhibitor
To be Published
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3UBB
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3Q7G
 | | Crystal Structure of E2 domain of Human Amyloid Precursor-Like Protein 1 in complex with SOS (sucrose octasulfate) | | Descriptor: | 1,3,4,6-tetra-O-sulfo-beta-D-fructofuranose-(2-1)-2,3,4,6-tetra-O-sulfonato-alpha-D-glucopyranose, Amyloid-like protein 1 | | Authors: | Xue, Y, Ha, Y. | | Deposit date: | 2011-01-04 | | Release date: | 2011-06-22 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal Structure of the E2 Domain of Amyloid Precursor Protein-like Protein 1 in Complex with Sucrose Octasulfate.
J.Biol.Chem., 286, 2011
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3Q7L
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4BTM
 | | TTBK1 in complex with inhibitor | | Descriptor: | DIMETHYL SULFOXIDE, GLYCEROL, SULFATE ION, ... | | Authors: | Xue, Y, Wan, P, Hillertz, P, Schweikart, F, Zhao, Y, Wissler, L, Dekker, N. | | Deposit date: | 2013-06-18 | | Release date: | 2013-09-25 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors.
Chemmedchem, 8, 2013
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4BTK
 | | TTBK1 in complex with inhibitor | | Descriptor: | 4-[3-HYDROXYANILINO]-6,7-DIMETHOXYQUINAZOLINE, DIMETHYL SULFOXIDE, TAU-TUBULIN KINASE 1 | | Authors: | Xue, Y, Wan, P, Hillertz, P, Schweikart, F, Zhao, Y, Wissler, L, Dekker, N. | | Deposit date: | 2013-06-18 | | Release date: | 2013-09-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors.
Chemmedchem, 8, 2013
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4BTJ
 | | TTBK1 in complex with ATP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, PHOSPHATE ION, ... | | Authors: | Xue, Y, Wan, P, Hillertz, P, Schweikart, F, Zhao, Y, Wissler, L, Dekker, N. | | Deposit date: | 2013-06-18 | | Release date: | 2013-09-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | X-Ray Structural Analysis of Tau-Tubulin Kinase 1 and its Interactions with Small Molecular Inhibitors.
Chemmedchem, 8, 2013
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4ACC
 | | GSK3b in complex with inhibitor | | Descriptor: | 3-AMINO-6-(4-{[2-(DIMETHYLAMINO)ETHYL]SULFAMOYL}PHENYL)-N-PYRIDIN-3-YLPYRAZINE-2-CARBOXAMIDE, DIMETHYL SULFOXIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | | Authors: | Xue, Y, Ormo, M. | | Deposit date: | 2011-12-14 | | Release date: | 2012-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines.
J. Med. Chem., 55, 2012
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5BN0
 | | A new HIV fusion peptide inhibitor | | Descriptor: | Envelope glycoprotein, Envelope glycoprotein gp160 | | Authors: | Xue, Y. | | Deposit date: | 2015-05-25 | | Release date: | 2016-05-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A new HIV fusion peptide inhibitor
To Be Published
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4ACG
 | | GSK3b in complex with inhibitor | | Descriptor: | 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CARBOXAMIDE, GLYCOGEN SYNTHASE KINASE-3 BETA | | Authors: | Xue, Y, Ormo, M. | | Deposit date: | 2011-12-15 | | Release date: | 2012-05-16 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Discovery of novel potent and highly selective glycogen synthase kinase-3 beta (GSK3 beta ) inhibitors for Alzheimer's disease: design, synthesis, and characterization of pyrazines.
J. Med. Chem., 55, 2012
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5A86
 | | Structure of pregnane X receptor in complex with a Sphingosine 1- Phosphate Receptor 1 Antagonist | | Descriptor: | 4-chloro-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide, NUCLEAR RECEPTOR COACTIVATOR 1, NUCLEAR RECEPTOR SUBFAMILY 1 GROUP I MEMBER 2 | | Authors: | Xue, Y, Oster, L. | | Deposit date: | 2015-07-13 | | Release date: | 2015-10-21 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Identification and Optimization of Benzimidazole Sulfonamides as Orally Bioavailable Sphingosine 1-Phosphate Receptor 1 Antagonists with in Vivo Activity.
J.Med.Chem., 58, 2015
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5APJ
 | | Ligand complex of RORg LBD | | Descriptor: | 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE, NUCLEAR RECEPTOR COACTIVATOR 2, NUCLEAR RECEPTOR ROR-GAMMA, ... | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2015-09-16 | | Release date: | 2015-11-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.08 Å) | | Cite: | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
ChemMedChem, 11, 2016
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5APK
 | | Ligand complex of RORg LBD | | Descriptor: | 2-CHLORO-6-FLUORO-N-[4-[3-(TRIFLUOROMETHYL)PHENYL]SULFONYL-3,5-DIHYDRO-2H-1,4-BENZOXAZEPIN-7-YL]BENZAMIDE, NUCLEAR RECEPTOR ROR-GAMMA | | Authors: | Xue, Y, Aagaard, A, Narjes, F. | | Deposit date: | 2015-09-16 | | Release date: | 2015-11-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Benzoxazepines Achieve Potent Suppression of IL-17 Release in Human T-Helper 17 (TH 17) Cells through an Induced-Fit Binding Mode to the Nuclear Receptor ROR gamma.
ChemMedChem, 11, 2016
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3BG8
 | | Crystal structure of Factor XIa in complex with Clavatadine A | | Descriptor: | BENZAMIDINE, Coagulation factor XIa light chain, N-(4-carbamimidamidobutyl)ethanamide, ... | | Authors: | Xue, Y, Oster, L. | | Deposit date: | 2007-11-26 | | Release date: | 2008-12-09 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Clavatadine A, a natural product with selective recognition and irreversible inhibition of factor XIa.
J.Med.Chem., 51, 2008
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5L7E
 | | MCR IN COMPLEX WITH ligand | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | Authors: | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
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5L7G
 | | MCR IN COMPLEX WITH ligand | | Descriptor: | 1,2-ETHANEDIOL, Mineralocorticoid receptor, NCOA1 peptide, ... | | Authors: | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | | Deposit date: | 2016-06-03 | | Release date: | 2016-12-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
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4X80
 | | Crystal Structure of murine 7B4 Fab monoclonal antibody against ADAMTS5 | | Descriptor: | IgG1 7B4 FAB Heavy chain, IgG1 7B4 FAB Light Chain | | Authors: | Larkin, J, Lohr, T.A, Elefante, L, Shearin, J, Matico, R, Su, J.-L, Xue, Y, Liu, F, Genell, C, Miller, R.E, Tran, P.B, Malfait, A.-M, Maier, C.C, Matheny, C.J. | | Deposit date: | 2014-12-09 | | Release date: | 2015-04-08 | | Last modified: | 2015-08-05 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Translational development of an ADAMTS-5 antibody for osteoarthritis disease modification.
Osteoarthr. Cartil., 23, 2015
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4X8J
 | | Crystal Structure of murine 12F4 Fab monoclonal antibody against ADAMTS5 | | Descriptor: | 12F4 FAB Heavy chain, 12F4 FAB Light chain, NONAETHYLENE GLYCOL, ... | | Authors: | Larkin, J, Lohr, T.A, Elefante, L, Shearin, J, Matico, R, Su, J.-L, Xue, Y, Liu, F, Genell, C, Miller, R.E, Tran, P.B, Malfait, A.-M, Maier, C.C, Matheny, C.J. | | Deposit date: | 2014-12-10 | | Release date: | 2015-04-08 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Translational development of an ADAMTS-5 antibody for osteoarthritis disease modification.
Osteoarthr. Cartil., 23, 2015
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1KOQ
 | | NEISSERIA GONORRHOEAE CARBONIC ANHYDRASE | | Descriptor: | CARBONIC ANHYDRASE, ZINC ION | | Authors: | Huang, S, Xue, Y, Chirica, L, Lindskog, S, Jonsson, B.-H. | | Deposit date: | 1998-03-22 | | Release date: | 1998-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of carbonic anhydrase from Neisseria gonorrhoeae and its complex with the inhibitor acetazolamide.
J.Mol.Biol., 283, 1998
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1KOP
 | | NEISSERIA GONORRHOEAE CARBONIC ANHYDRASE | | Descriptor: | AZIDE ION, BETA-MERCAPTOETHANOL, CARBONIC ANHYDRASE, ... | | Authors: | Huang, S, Xue, Y, Chirica, L, Lindskog, S, Jonsson, B.-H. | | Deposit date: | 1998-03-22 | | Release date: | 1998-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal structure of carbonic anhydrase from Neisseria gonorrhoeae and its complex with the inhibitor acetazolamide.
J.Mol.Biol., 283, 1998
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5UZI
 | | Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A6-DNAm1A16 structure | | Descriptor: | DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*(M1A)P*AP*AP*AP*AP*AP*TP*CP*G)-3') | | Authors: | Sathyamoorthy, B, Shi, H, Xue, Y, Al-Hashimi, H.M. | | Deposit date: | 2017-02-26 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A.
Nucleic Acids Res., 45, 2017
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5UZF
 | | Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A6-DNA structure | | Descriptor: | DNA (5'-D(*CP*GP*AP*TP*TP*TP*TP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*AP*AP*AP*AP*AP*TP*CP*G)-3') | | Authors: | Sathyamoorthy, B, Shi, H, Xue, Y, Al-Hashimi, H.M. | | Deposit date: | 2017-02-26 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A.
Nucleic Acids Res., 45, 2017
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5UZD
 | | Insights into Watson-Crick/Hoogsteen Breathing Dynamics and Damage Repair from the Solution Structure and Dynamic Ensemble of DNA Duplexes containing m1A - A2-DNA structure | | Descriptor: | DNA (5'-D(*GP*CP*AP*TP*CP*GP*AP*TP*TP*GP*GP*C)-3'), DNA (5'-D(*GP*CP*CP*AP*AP*TP*CP*GP*AP*TP*GP*C)-3') | | Authors: | Sathyamoorthy, B, Shi, H, Xue, Y, Al-Hashimi, H.M. | | Deposit date: | 2017-02-26 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Insights into Watson-Crick/Hoogsteen breathing dynamics and damage repair from the solution structure and dynamic ensemble of DNA duplexes containing m1A.
Nucleic Acids Res., 45, 2017
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1SKX
 | | Structural Disorder in the Complex of Human PXR and the Macrolide Antibiotic Rifampicin | | Descriptor: | Orphan nuclear receptor PXR, RIFAMPICIN | | Authors: | Chrencik, J.E, Xue, Y, Orans, J.O, Redinbo, M.R. | | Deposit date: | 2004-03-05 | | Release date: | 2005-03-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural disorder in the complex of human pregnane x receptor and the macrolide antibiotic rifampicin
Mol.Endocrinol., 19, 2005
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