3HTJ
 
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3HTA
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3HTI
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4G2F
 | | Human EphA3 kinase domain in complex with compound 7 | | Descriptor: | 1-amino-5-(5-hydroxy-2-methylphenyl)-7,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-6(5H)-one, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-07-12 | | Release date: | 2012-10-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.699 Å) | | Cite: | Discovery of a novel chemotype of tyrosine kinase inhibitors by fragment-based docking and molecular dynamics.
ACS MED.CHEM.LETT., 3, 2012
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4GK3
 | | Human EphA3 Kinase domain in complex with ligand 87 | | Descriptor: | 8-butyl-1-methyl-7-(2-methylphenyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.898 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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4GK2
 | | Human EphA3 Kinase domain in complex with ligand 66 | | Descriptor: | 7-(5-hydroxy-2-methylphenyl)-8-(2-methoxyphenyl)-1-methyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.195 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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4GK4
 | | Human EphA3 Kinase domain in complex with ligand 90 | | Descriptor: | 8-butyl-1-methyl-7-(5-methyl-1H-indazol-4-yl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2012-08-10 | | Release date: | 2013-01-23 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Optimization of Inhibitors of the Tyrosine Kinase EphB4. 2. Cellular Potency Improvement and Binding Mode Validation by X-ray Crystallography.
J.Med.Chem., 56, 2013
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5EPB
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5F3A
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5F36
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5HCL
 | | Crystal Structure of the first bromodomain of BRD4 in complex with DMA | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N},~{N}-dimethylethanamide | | Authors: | Dong, J, Weber, F.E, Caflisch, A. | | Deposit date: | 2016-01-04 | | Release date: | 2017-01-25 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | N,N Dimethylacetamide a drug excipient that acts as bromodomain ligand for osteoporosis treatment.
Sci Rep, 7, 2017
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5ZM7
 | | Crystal structure of ORP1-ORD in complex with cholesterol at 3.4 A resolution | | Descriptor: | CHOLESTEROL, Oxysterol-binding protein-related protein 1 | | Authors: | Dong, J, Wang, J, Wu, J.W. | | Deposit date: | 2018-04-01 | | Release date: | 2019-02-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (3.401 Å) | | Cite: | Allosteric enhancement of ORP1-mediated cholesterol transport by PI(4,5)P2/PI(3,4)P2.
Nat Commun, 10, 2019
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5ZM6
 | | Crystal structure of ORP1-ORD in complex with PI(4,5)P2 | | Descriptor: | ACETATE ION, Oxysterol-binding protein-related protein 1, [(2~{S})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{S},5~{S},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] icosa-5,8,11,14-tetraenoate | | Authors: | Dong, J, Wang, J, Luo, Z, Wu, J.W. | | Deposit date: | 2018-04-01 | | Release date: | 2019-02-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Allosteric enhancement of ORP1-mediated cholesterol transport by PI(4,5)P2/PI(3,4)P2.
Nat Commun, 10, 2019
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5ZM5
 | | Crystal structure of human ORP1-ORD in complex with cholesterol at 2.6 A resolution | | Descriptor: | CHOLESTEROL, Oxysterol-binding protein-related protein 1 | | Authors: | Dong, J, Wang, J, Wu, J.W. | | Deposit date: | 2018-04-01 | | Release date: | 2019-02-27 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Allosteric enhancement of ORP1-mediated cholesterol transport by PI(4,5)P2/PI(3,4)P2.
Nat Commun, 10, 2019
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5WEQ
 | | The crystal structure of a MR78 mutant | | Descriptor: | MR78 mutant Fab heavy chain, MR78 mutant light chain | | Authors: | Dong, J, Williamson, L.E, Crowe, J.E. | | Deposit date: | 2017-07-10 | | Release date: | 2018-04-25 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Role of Non-local Interactions between CDR Loops in Binding Affinity of MR78 Antibody to Marburg Virus Glycoprotein.
Structure, 25, 2017
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7X8H
 | | Crystal structure of AtHPPD-(+)-Usnic acid complex | | Descriptor: | (9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2022-03-13 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.986 Å) | | Cite: | Discovery of Subnanomolar Inhibitors of 4-Hydroxyphenylpyruvate Dioxygenase via Structure-Based Rational Design.
J.Agric.Food Chem., 71, 2023
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7X8I
 | | Crystal structure of AtHPPD-Shikonin complex | | Descriptor: | 2-[(1R)-4-methyl-1-oxidanyl-pent-3-enyl]-5,8-bis(oxidanyl)naphthalene-1,4-dione, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2022-03-13 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.096 Å) | | Cite: | Discovery of Subnanomolar Inhibitors of 4-Hydroxyphenylpyruvate Dioxygenase via Structure-Based Rational Design.
J.Agric.Food Chem., 71, 2023
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7X8D
 | | Crystal structure of AtHPPD-phenylpyruvate complex | | Descriptor: | 3-PHENYLPYRUVIC ACID, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2022-03-12 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.695 Å) | | Cite: | Structural insights of 4-Hydrophenylpyruvate dioxygenase inhibition by structurally diverse small molecules
Adv Agrochem, 2022
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7X8E
 | | Crystal structure of PfHPPD-Y13287 complex | | Descriptor: | 1,5-dimethyl-3-(2-methylphenyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione, 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION | | Authors: | Dong, J, Lin, H.-Y, Yang, G.-F. | | Deposit date: | 2022-03-12 | | Release date: | 2022-06-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.749 Å) | | Cite: | Structural insights of 4-Hydrophenylpyruvate dioxygenase inhibition by structurally diverse small molecules
Adv Agrochem, 2022
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5E0R
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4PCI
 | | Crystal Structure of the first bromodomain of BRD4 in complex with B16 | | Descriptor: | (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-04-15 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking.
Bioorg.Med.Chem.Lett., 24, 2014
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4P5Z
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-[4-({[3-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-20 | | Release date: | 2014-08-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.002 Å) | | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
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4P5Q
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-(2-chlorophenyl)-N-(3-ethoxypropyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, Ephrin type-A receptor 3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-19 | | Release date: | 2014-08-13 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
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4P4C
 | | Human EphA3 Kinase domain in complex with quinoxaline derivatives | | Descriptor: | 2-amino-1-(3-methoxyphenyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide, EPH receptor A3 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-03-12 | | Release date: | 2014-08-13 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.599 Å) | | Cite: | Pyrrolo[3,2-b]quinoxaline Derivatives as Types I1/2 and II Eph Tyrosine Kinase Inhibitors: Structure-Based Design, Synthesis, and in Vivo Validation.
J.Med.Chem., 57, 2014
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4PCE
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with compound B13 | | Descriptor: | 1,2-ETHANEDIOL, 1-benzyl-2-ethyl-1,5,6,7-tetrahydro-4H-indol-4-one, Bromodomain-containing protein 4 | | Authors: | Dong, J, Caflisch, A. | | Deposit date: | 2014-04-15 | | Release date: | 2014-05-07 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.293 Å) | | Cite: | Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking.
Bioorg.Med.Chem.Lett., 24, 2014
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