5Q0X
 
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q15
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-N,2-dicyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q0N
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 3-chloro-4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)benzoic acid, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2021-11-17 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q10
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q1D
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexyl-N-phenylacetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q0T
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | 2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q11
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3, N,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
5Q18
 | | Ligand binding to FARNESOID-X-RECEPTOR | | 分子名称: | (2S)-2-cyclohexyl-2-{5,6-difluoro-2-[(R)-methoxy(phenyl)methyl]-1H-benzimidazol-1-yl}-N-(trans-4-hydroxycyclohexyl)acetamide, Bile acid receptor, COACTIVATOR PEPTIDE SRC-1 HD3 | | 著者 | Rudolph, M.G, Benz, J, Burger, D, Thoma, R, Ruf, A, Joseph, C, Kuhn, B, Shao, C, Yang, H, Burley, S.K. | | 登録日 | 2017-05-31 | | 公開日 | 2017-07-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
J. Comput. Aided Mol. Des., 32, 2018
|
|
7B38
 | | Torpedo californica acetylcholinesterase complexed with Mg+2 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | | 著者 | Silman, I, Shnyrov, V.L, Ashani, Y, Roth, E, Nicolas, A, Sussman, J.L, Weiner, L. | | 登録日 | 2020-11-29 | | 公開日 | 2021-03-17 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Torpedo californica acetylcholinesterase is stabilized by binding of a divalent metal ion to a novel and versatile 4D motif.
Protein Sci., 30, 2021
|
|
7B8E
 | | Torpedo californica acetylcholinesterase complexed with Ca+2 | | 分子名称: | 1,2-ETHANEDIOL, 2-[2-(2-ethoxyethoxy)ethoxy]ethanol, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Silman, I, Shnyrov, V.L, Ashani, Y, Roth, E, Nicolas, A, Sussman, J.L. | | 登録日 | 2020-12-12 | | 公開日 | 2021-03-17 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Torpedo californica acetylcholinesterase is stabilized by binding of a divalent metal ion to a novel and versatile 4D motif.
Protein Sci., 30, 2021
|
|
7B2W
 | | Torpedo californica acetylcholinesterase complexed with UO2 | | 分子名称: | Acetylcholinesterase, URANYL (VI) ION | | 著者 | Silman, I, Shnyrov, V.L, Ashani, Y, Roth, E, Nicolas, A, Sussman, J.L, Weiner, L. | | 登録日 | 2020-11-28 | | 公開日 | 2021-03-17 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Torpedo californica acetylcholinesterase is stabilized by binding of a divalent metal ion to a novel and versatile 4D motif.
Protein Sci., 30, 2021
|
|
6L0L
 | |
8HDU
 | |
8HDV
 | |
6MKM
 | | Crystallographic solvent mapping analysis of DMSO/Tris bound to APE1 | | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, ... | | 著者 | Georgiadis, M.M, He, H, Chen, Q. | | 登録日 | 2018-09-25 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.673 Å) | | 主引用文献 | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.
J. Med. Chem., 62, 2019
|
|
6MK3
 | | Crystallographic solvent mapping analysis of DMSO bound to APE1 | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DNA-(apurinic or apyrimidinic site) lyase | | 著者 | Georgiadis, M.M, He, H, Chen, Q. | | 登録日 | 2018-09-24 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.478 Å) | | 主引用文献 | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.
J. Med. Chem., 62, 2019
|
|
6MKK
 | | Crystallographic solvent mapping analysis of DMSO/Mg bound to APE1 | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DNA-(apurinic or apyrimidinic site) lyase, ... | | 著者 | Georgiadis, M.M, He, H, Chen, Q. | | 登録日 | 2018-09-25 | | 公開日 | 2019-01-30 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.442 Å) | | 主引用文献 | Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.
J. Med. Chem., 62, 2019
|
|
6MKO
 | |
6S0T
 | | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, sulfate, soaked with iodide | | 分子名称: | IODIDE ION, Kanamycin B dioxygenase, NICKEL (II) ION, ... | | 著者 | Mrugala, B, Porebski, P.J, Niedzialkowska, E, Cymborowski, M.T, Minor, W, Borowski, T. | | 登録日 | 2019-06-18 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates.
Febs J., 288, 2021
|
|
6S1V
 | | Crystal structure of dimeric M-PMV protease D26N mutant in complex with inhibitor | | 分子名称: | Gag-Pro-Pol polyprotein, PRO-0A1-VAL-PSA-ALA-MET-THR | | 著者 | Wosicki, S, Gilski, M, Jaskolski, M, Zabranska, H, Pichova, I. | | 登録日 | 2019-06-19 | | 公開日 | 2019-10-16 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Comparison of a retroviral protease in monomeric and dimeric states.
Acta Crystallogr D Struct Biol, 75, 2019
|
|
6SGF
 | | Molecular insight into a new low affinity xylan binding module CBM86, from the xylanolytic gut symbiont Roseburia intestinalis. | | 分子名称: | Beta-xylanase, CADMIUM ION, CHLORIDE ION, ... | | 著者 | Ejby, M, Abou Hachem, M, Leth, M.L, Guskov, A, Slotboom, D. | | 登録日 | 2019-08-04 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.756 Å) | | 主引用文献 | Molecular insight into a new low-affinity xylan binding module from the xylanolytic gut symbiont Roseburia intestinalis.
Febs J., 287, 2020
|
|
6R82
 | |
6S0V
 | | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, neamine and sulfate | | 分子名称: | (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, Kanamycin B dioxygenase, NICKEL (II) ION, ... | | 著者 | Mrugala, B, Niedzialkowska, E, Minor, W, Borowski, T. | | 登録日 | 2019-06-18 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates.
Febs J., 288, 2021
|
|
6S0S
 | | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, ribostamycin B and 2-oxoglutarate | | 分子名称: | 2-OXOGLUTARIC ACID, CHLORIDE ION, Kanamycin B dioxygenase, ... | | 著者 | Mrugala, B, Porebski, P.J, Niedzialkowska, E, Minor, W, Borowski, T. | | 登録日 | 2019-06-18 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates.
Febs J., 288, 2021
|
|
6S0R
 | | The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus complex with nickel, sulfate and chloride | | 分子名称: | CHLORIDE ION, Kanamycin B dioxygenase, NICKEL (II) ION, ... | | 著者 | Mrugala, B, Porebski, P.J, Niedzialkowska, E, Cymborowski, M.T, Minor, W, Borowski, T. | | 登録日 | 2019-06-18 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates.
Febs J., 288, 2021
|
|
