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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6CHX
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4GES
| crystal structure of GFP-TYR151PYZ with an unnatural amino acid incorporation | Descriptor: | Green fluorescent protein | Authors: | Dong, J, Liu, X, Li, J, Wang, J, Gong, W. | Deposit date: | 2012-08-02 | Release date: | 2012-08-29 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.23 Å) | Cite: | Genetic incorporation of a metal-chelating amino Acid as a probe for protein electron transfer. Angew.Chem.Int.Ed.Engl., 51, 2012
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4GF6
| crystal structure of GFP with cuprum bound at the Incorporated metal Chelating Amino Acid PYZ151 | Descriptor: | CALCIUM ION, COPPER (II) ION, green fluorescent protein | Authors: | Dong, J, Liu, X, Li, J, Wang, J, Gong, W. | Deposit date: | 2012-08-03 | Release date: | 2012-08-29 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Genetic incorporation of a metal-chelating amino Acid as a probe for protein electron transfer. Angew.Chem.Int.Ed.Engl., 51, 2012
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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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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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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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5EIC
| Crystal structure of the bromodomain of human CREBBP in complex with AYC | Descriptor: | 1,2-ETHANEDIOL, 2-[(chloroacetyl)amino]-5-[(E)-(4-sulfophenyl)diazenyl]benzenesulfonic acid, CREB-binding protein | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2015-10-29 | Release date: | 2016-11-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett, 9, 2018
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5ENG
| Crystal structure of the bromodomain of human CREBBP in complex with UP39 | Descriptor: | CREB-binding protein, methyl 2-[2-(3,5-dihydro-2~{H}-pyrazin-4-yl)ethoxy]-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]benzoate | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2015-11-09 | Release date: | 2016-11-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules. ACS Med Chem Lett, 9, 2018
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8GQT
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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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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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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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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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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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5E0R
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5EPB
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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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8IM3
| Crystal structure of human HPPD complexed with compound a10 | Descriptor: | 4-hydroxyphenylpyruvate dioxygenase, COBALT (II) ION, [1,3-diethyl-2,2-bis(oxidanylidene)-2$l^{6},1,3-benzothiadiazol-5-yl]-(1-methyl-5-oxidanyl-pyrazol-4-yl)methanone | Authors: | Dong, J, Lin, H.-Y. | Deposit date: | 2023-03-05 | Release date: | 2023-10-18 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Structure-based discovery of pyrazole-benzothiadiazole hybrid as human HPPD inhibitors. Structure, 31, 2023
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