5BN0
 
 | | A new HIV fusion peptide inhibitor | | 分子名称: | Envelope glycoprotein, Envelope glycoprotein gp160 | | 著者 | Xue, Y. | | 登録日 | 2015-05-25 | | 公開日 | 2016-05-25 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | A new HIV fusion peptide inhibitor
To Be Published
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2PKS
 | | Thrombin in complex with inhibitor | | 分子名称: | 4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE, Hirudin, SODIUM ION, ... | | 著者 | Xue, Y. | | 登録日 | 2007-04-18 | | 公開日 | 2008-04-22 | | 最終更新日 | 2017-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design, synthesis and biological evaluation of thrombin inhibitors based on a pyridine scaffold.
Org.Biomol.Chem., 5, 2007
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3PO1
 | | Thrombin in complex with Benzothiazole Guanidine | | 分子名称: | ACETATE ION, SODIUM ION, Thrombin heavy chain, ... | | 著者 | Xue, Y. | | 登録日 | 2010-11-21 | | 公開日 | 2011-11-23 | | 最終更新日 | 2012-07-25 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Discovery of benzothiazole guanidines as novel inhibitors of thrombin and trypsin IV.
Bioorg.Med.Chem.Lett., 22, 2012
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2O9I
 | | Crystal Structure of the Human Pregnane X Receptor LBD in complex with an SRC-1 coactivator peptide and T0901317 | | 分子名称: | 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 | | 著者 | Xue, Y, Redinbo, M.R. | | 登録日 | 2006-12-13 | | 公開日 | 2007-01-30 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | 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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4A5T
 | | STRUCTURAL BASIS FOR THE CONFORMATIONAL MODULATION | | 分子名称: | CHLORIDE ION, N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-galactopyranose, PLASMINOGEN | | 著者 | Xue, Y, Bodin, C, Olsson, K. | | 登録日 | 2011-10-28 | | 公開日 | 2012-05-23 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (3.49 Å) | | 主引用文献 | Crystal Structure of the Native Plasminogen Reveals an Activation-Resistant Compact Conformation.
J. Thromb. Haemost., 10, 2012
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2JFX
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4BAM
 | | Thrombin in complex with inhibitor | | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAH
 | | Thrombin in complex with inhibitor | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAQ
 | | Thrombin in complex with inhibitor | | 分子名称: | (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, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAN
 | | Thrombin in complex with inhibitor | | 分子名称: | (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, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAK
 | | Thrombin in complex with inhibitor | | 分子名称: | (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, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAO
 | | Thrombin in complex with inhibitor | | 分子名称: | (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, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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2GDE
 | | Thrombin in complex with inhibitor | | 分子名称: | (R)-3-((2S,3R)-1-((2S,3AR,5S,6S,7AS)-2-(2-(1-CARBAMIMIDOYL-2,5-DIHYDRO-1H-PYRROL-3-YL)ETHYLCARBAMOYL)-5,6-DIHYDROXYOCTAHYDRO-1H-INDOL-1-YL)-3-CHLORO-4-METHYL-1-OXOPENTAN-2-YLAMINO)-2-METHOXY-3-OXOPROPYL HYDROGEN SULFATE, Hirudin, SODIUM ION, ... | | 著者 | Xue, Y. | | 登録日 | 2006-03-16 | | 公開日 | 2007-03-20 | | 最終更新日 | 2013-03-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Total synthesis and structural confirmation of chlorodysinosin A.
J.Am.Chem.Soc., 128, 2006
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3PZE
 | | JNK1 in complex with inhibitor | | 分子名称: | 3-(carbamoylamino)-5-phenylthiophene-2-carboxamide, Mitogen-activated protein kinase 8, SULFATE ION | | 著者 | Xue, Y. | | 登録日 | 2010-12-14 | | 公開日 | 2011-12-14 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 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
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1M61
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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 | | 分子名称: | 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') | | 著者 | Sathyamoorthy, B, Shi, H, Xue, Y, Al-Hashimi, H.M. | | 登録日 | 2017-02-26 | | 公開日 | 2017-04-05 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | 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 | | 分子名称: | 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') | | 著者 | Sathyamoorthy, B, Shi, H, Xue, Y, Al-Hashimi, H.M. | | 登録日 | 2017-02-26 | | 公開日 | 2017-04-05 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | 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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5L7E
 | | MCR IN COMPLEX WITH ligand | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 2-[N-CYCLOHEXYLAMINO]ETHANE SULFONIC ACID, ... | | 著者 | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | | 登録日 | 2016-06-03 | | 公開日 | 2016-12-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | 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 | | 分子名称: | 1,2-ETHANEDIOL, Mineralocorticoid receptor, NCOA1 peptide, ... | | 著者 | Edman, K, Aagaard, A, Backstrom, S, Xue, Y. | | 登録日 | 2016-06-03 | | 公開日 | 2016-12-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Structure-Based Drug Design of Mineralocorticoid Receptor Antagonists to Explore Oxosteroid Receptor Selectivity.
ChemMedChem, 12, 2017
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1SPI
 | | CRYSTAL STRUCTURE OF SPINACH CHLOROPLAST FRUCTOSE-1,6-BISPHOSPHATASE AT 2.8 ANGSTROMS RESOLUTION | | 分子名称: | FRUCTOSE 1,6-BISPHOSPHATASE | | 著者 | Villeret, V, Huang, S, Zhang, Y, Xue, Y, Lipscomb, W.N. | | 登録日 | 1994-12-14 | | 公開日 | 1995-02-27 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Crystal structure of spinach chloroplast fructose-1,6-bisphosphatase at 2.8 A resolution.
Biochemistry, 34, 1995
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5H7O
 | | Crystal structure of DJ-101 in complex with tubulin protein | | 分子名称: | 2-(1H-indol-4-yl)-4-(3,4,5-trimethoxyphenyl)-1H-imidazo[4,5-c]pyridine, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | 著者 | Arnst, K, Wang, Y, Hwang, D.-J, Xue, Y, Costello, T, Hamilton, D, Chen, Q, Yang, J, Park, F, Dalton, J.T, Miller, D.D, Li, W. | | 登録日 | 2016-11-20 | | 公開日 | 2017-12-13 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | A Potent, Metabolically Stable Tubulin Inhibitor Targets the Colchicine Binding Site and Overcomes Taxane Resistance.
Cancer Res., 78, 2018
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1KOP
 | | NEISSERIA GONORRHOEAE CARBONIC ANHYDRASE | | 分子名称: | AZIDE ION, BETA-MERCAPTOETHANOL, CARBONIC ANHYDRASE, ... | | 著者 | Huang, S, Xue, Y, Chirica, L, Lindskog, S, Jonsson, B.-H. | | 登録日 | 1998-03-22 | | 公開日 | 1998-12-09 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of carbonic anhydrase from Neisseria gonorrhoeae and its complex with the inhibitor acetazolamide.
J.Mol.Biol., 283, 1998
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1KOQ
 | | NEISSERIA GONORRHOEAE CARBONIC ANHYDRASE | | 分子名称: | CARBONIC ANHYDRASE, ZINC ION | | 著者 | Huang, S, Xue, Y, Chirica, L, Lindskog, S, Jonsson, B.-H. | | 登録日 | 1998-03-22 | | 公開日 | 1998-12-09 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Crystal structure of carbonic anhydrase from Neisseria gonorrhoeae and its complex with the inhibitor acetazolamide.
J.Mol.Biol., 283, 1998
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1A8M
 | | TUMOR NECROSIS FACTOR ALPHA, R31D MUTANT | | 分子名称: | TUMOR NECROSIS FACTOR ALPHA | | 著者 | Reed, C, Fu, Z.-Q, Wu, J, Xue, Y.-N, Harrison, R.W, Chen, M.-J, Weber, I.T. | | 登録日 | 1998-03-27 | | 公開日 | 1998-06-17 | | 最終更新日 | 2023-08-02 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Crystal structure of TNF-alpha mutant R31D with greater affinity for receptor R1 compared with R2.
Protein Eng., 10, 1997
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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 | | 分子名称: | 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') | | 著者 | Sathyamoorthy, B, Shi, H, Xue, Y, Al-Hashimi, H.M. | | 登録日 | 2017-02-26 | | 公開日 | 2017-04-05 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | 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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