4BAH
 
 | | Thrombin in complex with inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ... | | Authors: | Xue, Y, Musil, D. | | Deposit date: | 2012-09-14 | | Release date: | 2013-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAQ
 | | Thrombin in complex with inhibitor | | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | Authors: | Xue, Y, Musil, D. | | Deposit date: | 2012-09-14 | | Release date: | 2013-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAN
 | | Thrombin in complex with inhibitor | | Descriptor: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | | Authors: | Xue, Y, Musil, D. | | Deposit date: | 2012-09-14 | | Release date: | 2013-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAK
 | | Thrombin in complex with inhibitor | | Descriptor: | (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | Authors: | Xue, Y, Musil, D. | | Deposit date: | 2012-09-14 | | Release date: | 2013-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAO
 | | Thrombin in complex with inhibitor | | Descriptor: | (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | | Authors: | Xue, Y, Musil, D. | | Deposit date: | 2012-09-14 | | Release date: | 2013-01-16 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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3PO1
 | | Thrombin in complex with Benzothiazole Guanidine | | Descriptor: | ACETATE ION, SODIUM ION, Thrombin heavy chain, ... | | Authors: | Xue, Y. | | Deposit date: | 2010-11-21 | | Release date: | 2011-11-23 | | Last modified: | 2012-07-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV.
Bioorg.Med.Chem.Lett., 22, 2012
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2JFX
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2O9I
 | | Crystal Structure of the Human Pregnane X Receptor LBD in complex with an SRC-1 coactivator peptide and T0901317 | | Descriptor: | N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE, Nuclear Receptor Coactivator 1 isoform 3, Orphan nuclear receptor PXR | | Authors: | Xue, Y, Redinbo, M.R. | | Deposit date: | 2006-12-13 | | Release date: | 2007-01-30 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of the PXR-T1317 complex provides a scaffold to examine the potential for receptor antagonism.
Bioorg.Med.Chem., 15, 2007
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3K7R
 | | Crystal structure of [TM][CuAtx1]3 | | Descriptor: | COPPER (II) ION, D-MALATE, Metal homeostasis factor ATX1, ... | | Authors: | Xue, Y, Alvarez, H.M, Robinson, C.D, Mondragon, A, O'Halloran, T.V. | | Deposit date: | 2009-10-13 | | Release date: | 2009-11-24 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Tetrathiomolybdate inhibits copper trafficking proteins through metal cluster formation.
Science, 327, 2010
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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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5APH
 | | Ligand complex of RORg LBD | | Descriptor: | DIMETHYL SULFOXIDE, N-(2-FLUOROPHENYL)-4-[(4-FLUOROPHENYL)SULFONYL]-2,3,4,5-TETRAHYDRO-1,4-BENZOXAZEPIN-6-AMINE, NUCLEAR RECEPTOR COACTIVATOR 2, ... | | 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 (1.54 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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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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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 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | A new HIV fusion peptide inhibitor
To Be Published
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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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1A8M
 | | TUMOR NECROSIS FACTOR ALPHA, R31D MUTANT | | Descriptor: | TUMOR NECROSIS FACTOR ALPHA | | Authors: | Reed, C, Fu, Z.-Q, Wu, J, Xue, Y.-N, Harrison, R.W, Chen, M.-J, Weber, I.T. | | Deposit date: | 1998-03-27 | | Release date: | 1998-06-17 | | Last modified: | 2023-08-02 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of TNF-alpha mutant R31D with greater affinity for receptor R1 compared with R2.
Protein Eng., 10, 1997
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1FNK
 | | CRYSTAL STRUCTURE ANALYSIS OF CHORISMATE MUTASE MUTANT C88K/R90S | | Descriptor: | PROTEIN (CHORISMATE MUTASE) | | Authors: | Kast, P, Grisostomi, C, Chen, I.A, Li, S, Krengel, U, Xue, Y, Hilvert, D. | | Deposit date: | 2000-08-22 | | Release date: | 2000-10-11 | | Last modified: | 2021-11-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | A strategically positioned cation is crucial for efficient catalysis by chorismate mutase.
J.Biol.Chem., 275, 2000
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1FNJ
 | | CRYSTAL STRUCTURE ANALYSIS OF CHORISMATE MUTASE MUTANT C88S/R90K | | Descriptor: | PROTEIN (CHORISMATE MUTASE) | | Authors: | Kast, P, Grisostomi, C, Chen, I.A, Li, S, Krengel, U, Xue, Y, Hilvert, D. | | Deposit date: | 2000-08-22 | | Release date: | 2000-10-11 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | A strategically positioned cation is crucial for efficient catalysis by chorismate mutase.
J.Biol.Chem., 275, 2000
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1GR7
 | | Crystal structure of the double mutant Cys3Ser/Ser100Pro from Pseudomonas Aeruginosa at 1.8 A resolution | | Descriptor: | AZURIN, COPPER (II) ION | | Authors: | Okvist, M, Bonander, N, Sandberg, A, Karlsson, B.G, Krengel, U, Xue, Y, Sjolin, L. | | Deposit date: | 2001-12-14 | | Release date: | 2002-05-16 | | Last modified: | 2019-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal structure of the double azurin mutant Cys3Ser/Ser100Pro from Pseudomonas aeruginosa at 1.8 A resolution: its folding-unfolding energy and unfolding kinetics.
Biochim.Biophys.Acta, 1596, 2002
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1SPI
 | | CRYSTAL STRUCTURE OF SPINACH CHLOROPLAST FRUCTOSE-1,6-BISPHOSPHATASE AT 2.8 ANGSTROMS RESOLUTION | | Descriptor: | FRUCTOSE 1,6-BISPHOSPHATASE | | Authors: | Villeret, V, Huang, S, Zhang, Y, Xue, Y, Lipscomb, W.N. | | Deposit date: | 1994-12-14 | | Release date: | 1995-02-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of spinach chloroplast fructose-1,6-bisphosphatase at 2.8 A resolution.
Biochemistry, 34, 1995
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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: | 2015-08-05 | | 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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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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1MZZ
 | | Crystal Structure of Mutant (M182T)of Nitrite Reductase | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase | | Authors: | Guo, H, Olesen, K, Xue, Y, Shapliegh, J, Sjolin, L. | | Deposit date: | 2002-10-10 | | Release date: | 2004-09-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The High resolution Crystal Structures of Nitrite Reductase and its mutant Met182Thr from Rhodobacter Sphaeroides Reveal a Gating Mechanism for the Electron Transfer to the Type 1 Copper Center
To be Published
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1MZY
 | | Crystal Structure of Nitrite Reductase | | Descriptor: | COPPER (II) ION, Copper-containing nitrite reductase, MAGNESIUM ION | | Authors: | Guo, H, Olesen, K, Xue, Y, Shapliegh, J, Sjolin, L. | | Deposit date: | 2002-10-10 | | Release date: | 2004-09-28 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | The High resolution Crystal Structures of Nitrite Reductase and its mutant Met182Thr from Rhodobacter Sphaeroides Reveal a Gating Mechanism for the Electron Transfer to the Type 1 Copper Center
To be Published
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