1CAI
| STRUCTURAL ANALYSIS OF THE ZINC HYDROXIDE-THR 199-GLU 106 HYDROGEN BONDING NETWORK IN HUMAN CARBONIC ANHYDRASE II | Descriptor: | CARBONIC ANHYDRASE II, SULFATE ION, ZINC ION | Authors: | Xue, Y, Liljas, A, Jonsson, B.-H, Lindskog, S. | Deposit date: | 1992-09-17 | Release date: | 1993-10-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural analysis of the zinc hydroxide-Thr-199-Glu-106 hydrogen-bond network in human carbonic anhydrase II. Proteins, 17, 1993
|
|
1AG6
| PLASTOCYANIN FROM SPINACH | Descriptor: | COPPER (II) ION, PLASTOCYANIN | Authors: | Xue, Y, Okvist, M, Young, S. | Deposit date: | 1997-04-02 | Release date: | 1998-10-21 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Crystal structure of spinach plastocyanin at 1.7 A resolution. Protein Sci., 7, 1998
|
|
1A7C
| HUMAN PLASMINOGEN ACTIVATOR INHIBITOR TYPE-1 IN COMPLEX WITH A PENTAPEPTIDE | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[beta-D-ribopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, PENTAPEPTIDE, ... | Authors: | Xue, Y, Inghardt, T, Sjolin, L, Deinum, J. | Deposit date: | 1998-03-12 | Release date: | 1999-03-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Interfering with the inhibitory mechanism of serpins: crystal structure of a complex formed between cleaved plasminogen activator inhibitor type 1 and a reactive-centre loop peptide Structure, 6, 1998
|
|
3DA9
| |
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
|
|
4ACD
| GSK3b in complex with inhibitor | Descriptor: | 3-AMINO-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-PYRIDIN-3-YLPYRAZINE-2-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
|
|
4ACH
| GSK3b in complex with inhibitor | Descriptor: | 3-AMINO-N-(3-METHOXYPROPYL)-6-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}PYRAZINE-2-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
|
|
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
|
|
3PZE
| JNK1 in complex with inhibitor | Descriptor: | 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide, Mitogen-activated protein kinase 8, SULFATE ION | Authors: | Xue, Y. | Deposit date: | 2010-12-14 | Release date: | 2011-12-14 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas. J.Med.Chem., 55, 2012
|
|
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
|
|
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
|
|
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
|
|
4CIK
| plasminogen kringle 1 in complex with inhibitor | Descriptor: | 5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one, PLASMINOGEN | Authors: | Xue, Y, Johansson, C, Cheng, L, Pettersen, D, Gustafsson, D. | Deposit date: | 2013-12-10 | Release date: | 2014-06-18 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Discovery of the Fibrinolysis Inhibitor Azd6564, Acting Via Interference of a Protein-Protein Interaction. Acs Med.Chem.Lett., 5, 2014
|
|
2JFX
| |
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
|
|
2BDY
| thrombin in complex with inhibitor | Descriptor: | Hirudin IIIB', N-(4-CARBAMIMIDOYL-BENZYL)-2-[2-HYDROXY-6-METHYL-3-(NAPHTHALENE-1-SULFONYLAMINO)-PHENYL]-ACETAMIDE, SODIUM ION, ... | Authors: | Xue, Y. | Deposit date: | 2005-10-21 | Release date: | 2006-10-24 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Phenolic P2/P3 core motif as thrombin inhibitors--design, synthesis, and X-ray co-crystal structure. Bioorg.Med.Chem.Lett., 16, 2006
|
|
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
|
|
2PKS
| Thrombin in complex with inhibitor | Descriptor: | 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE, Hirudin, SODIUM ION, ... | Authors: | Xue, Y. | Deposit date: | 2007-04-18 | Release date: | 2008-04-22 | Last modified: | 2017-10-18 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design, synthesis and biological evaluation of thrombin inhibitors based on a pyridine scaffold. Org.Biomol.Chem., 5, 2007
|
|
2EXC
| Inhibitor complex of JNK3 | Descriptor: | Mitogen-activated protein kinase 10, N-{2'-[(4-FLUOROPHENYL)AMINO]-4,4'-BIPYRIDIN-2-YL}-4-METHOXYCYCLOHEXANECARBOXAMIDE | Authors: | Xue, Y. | Deposit date: | 2005-11-08 | Release date: | 2006-11-14 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Inhibitor complex of JNK3 To be Published
|
|
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
|
|
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
|
|
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
|
|
5FP0
| ligand complex structure of soluble epoxide hydrolase | Descriptor: | BIFUNCTIONAL EPOXIDE HYDROLASE 2, DIMETHYL SULFOXIDE, N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide | Authors: | Xue, Y, Olsson, T, Johansson, C.A, Oster, L, Beisel, H.G, Rohman, M, Karis, D, Backstrom, S. | Deposit date: | 2015-11-26 | Release date: | 2016-03-02 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Fragment Screening of Soluble Epoxide Hydrolase for Lead Generation-Structure-Based Hit Evaluation and Chemistry Exploration. Chemmedchem, 11, 2016
|
|
5G42
| Ligand complex of RORg LBD | Descriptor: | 5-chloranyl-2,3-dihydroindole-1-carboxamide, NUCLEAR RECEPTOR ROR-GAMMA, RORG, ... | Authors: | Xue, Y, Guo, H, Hillertz, P. | Deposit date: | 2016-05-04 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem, 11, 2016
|
|
5G45
| Ligand complex of RORg LBD | Descriptor: | 8-AMINO-3-QUINOLINOL, DIMETHYL SULFOXIDE, NUCLEAR RECEPTOR ROR-GAMMA, ... | Authors: | Xue, Y, Guo, H, Hillertz, P. | Deposit date: | 2016-05-04 | Release date: | 2016-08-03 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Fragment Screening of Rorgammat Using Cocktail Crystallography: Identification of Simultaneous Binding of Multiple Fragments. Chemmedchem, 11, 2016
|
|