PDB: 64 件ウェブページステータス検索Chemie searchBIRD

---

7QGO	Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III) 分子名称: 5'-nucleotidase, ZINC ION, [[(2~{R},3~{S},4~{R},5~{R})-5-[(4~{E})-4-[(4-methoxycarbonylphenyl)methoxyimino]-3-methyl-2-oxidanylidene-pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid 著者 Strater, N. 登録日 2021-12-09 公開日 2022-02-16 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.206 Å) 主引用文献 Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
7QGL	Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the open state 分子名称: 5'-nucleotidase, CALCIUM ION, PENTAETHYLENE GLYCOL, ... 著者 Strater, N. 登録日 2021-12-08 公開日 2022-02-16 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
7QGM	Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the closed state (crystal form III) 分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ... 著者 Strater, N. 登録日 2021-12-08 公開日 2022-02-16 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
7QGA	Human CD73 (ecto 5'-nucleotidase) in complex with MRS4598 (a 3-methyl-CMPCP derivative, compound 16 in paper) in the open state 分子名称: 5'-nucleotidase, CALCIUM ION, TETRAETHYLENE GLYCOL, ... 著者 Strater, N. 登録日 2021-12-07 公開日 2022-02-16 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Structure-Activity Relationship of 3-Methylcytidine-5'-alpha , beta-methylenediphosphates as CD73 Inhibitors. J.Med.Chem., 65, 2022
7PD9	Crystal structure of CD73 in complex with riboflavin in the open form 分子名称: 5'-nucleotidase, CALCIUM ION, DIMETHYL SULFOXIDE, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-08-04 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.39 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7PCP	Crystal structure of CD73 in complex with 5-iodouracil in the open form 分子名称: 5'-nucleotidase, 5-IODOURACIL, CALCIUM ION, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-08-03 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.377 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7PBY	Crystal structure of CD73 in complex with 4-nitrocatechol in the open form 分子名称: 4-NITROCATECHOL, 5'-nucleotidase, CALCIUM ION, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-08-02 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.13 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7PBA	Crystal structure of CD73 in complex with IMP in the open form 分子名称: 5'-nucleotidase, CALCIUM ION, GLYCEROL, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-08-01 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.42 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7PBB	Crystal structure of CD73 in complex with caffeine in the open form 分子名称: 5'-nucleotidase, CAFFEINE, CALCIUM ION, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-08-01 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.47 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7PB5	Crystal structure of CD73 in complex with UMP in the open form 分子名称: 5'-nucleotidase, CALCIUM ION, GLYCEROL, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-07-30 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.28 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7PA4	Crystal structure of CD73 in complex with CMP in the open form 分子名称: 5'-nucleotidase, CALCIUM ION, CHLORIDE ION, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-07-28 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.45 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7P9T	Crystal structure of CD73 in complex with dCMP in the open form 分子名称: 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE, 5'-nucleotidase, CALCIUM ION, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-07-27 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.79 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7P9N	Crystal structure of CD73 in complex with AMP in the open form 分子名称: 5'-nucleotidase, ADENOSINE MONOPHOSPHATE, CALCIUM ION, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-07-27 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7P9R	Crystal structure of CD73 in complex with GMP in the open form 分子名称: 5'-nucleotidase, CALCIUM ION, GLYCEROL, ... 著者 Scaletti, E.R, Strater, N. 登録日 2021-07-27 公開日 2021-10-13 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (1.41 Å) 主引用文献 Substrate binding modes of purine and pyrimidine nucleotides to human ecto-5'-nucleotidase (CD73) and inhibition by their bisphosphonic acid derivatives. Purinergic Signal, 17, 2021
7BBJ	CD73 in complex with the humanized antagonistic antibody mAb19 分子名称: 5'-nucleotidase, MAGNESIUM ION, ZINC ION, ... 著者 Boettcher, J, Han, F. 登録日 2020-12-17 公開日 2021-12-29 最終更新日 2024-01-31 実験手法 X-RAY DIFFRACTION (2.72 Å) 主引用文献 A Novel Antagonistic CD73 Antibody for Inhibition of the Immunosuppressive Adenosine Pathway. Mol.Cancer Ther., 20, 2021
7D0V	Crystal structure of Taiwan cobra 5'-nucleotidase 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Snake venom 5'-nucleotidase, ... 著者 Tsai, M.-H, Lin, I.-J, Lin, C.-C, Wu, W.-G. 登録日 2020-09-12 公開日 2021-09-15 最終更新日 2023-11-29 実験手法 X-RAY DIFFRACTION (2.175 Å) 主引用文献 Crystal structure of Taiwan cobra 5'-nucleotidase To Be Published
7JV8	Human CD73 (ecto 5'-nucleotidase) in complex with compound 35 分子名称: 5'-nucleotidase, 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, ... 著者 Gibbons, P, Du, X. 登録日 2020-08-20 公開日 2020-09-23 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.46 Å) 主引用文献 Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
7JV9	Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... 著者 Gibbons, P, Du, X. 登録日 2020-08-20 公開日 2020-09-23 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production. J.Med.Chem., 63, 2020
6Z9B	Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative A830 (compound 16 in publication) in the closed form (crystal form III) 分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ... 著者 Strater, N, Scaletti, E. 登録日 2020-06-03 公開日 2020-07-22 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.17 Å) 主引用文献 Discovery of AB680: A Potent and Selective Inhibitor of CD73. J.Med.Chem., 63, 2020
6Z9D	Human Ecto-5'-nucleotidase (CD73) in complex with AOPCP derivative AB680 (compound 55 in publication) in the closed form (crystal form III) 分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ... 著者 Strater, N. 登録日 2020-06-03 公開日 2020-09-16 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Discovery of AB680: A Potent and Selective Inhibitor of CD73. J.Med.Chem., 63, 2020
6YE1	Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A894 (compound 2n in publication) in the closed form (crystal form IV) 分子名称: 5'-nucleotidase, ZINC ION, [(2~{R},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxymethylphosphonic acid 著者 Scaletti, E, Strater, N. 登録日 2020-03-23 公開日 2021-01-20 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.66 Å) 主引用文献 Discovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors. J.Med.Chem., 64, 2021
6YE2	Human Ecto-5'-nucleotidase (CD73) in complex with the AMPCP derivative A1202 (compound 4a in publication) in the closed form (crystal form IV) 分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ... 著者 Scaletti, E, Strater, N. 登録日 2020-03-23 公開日 2021-01-20 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.44 Å) 主引用文献 Discovery of Potent and Selective Methylenephosphonic Acid CD73 Inhibitors. J.Med.Chem., 64, 2021
6XUQ	Human Ecto-5'-nucleotidase (CD73) in complex with A1618 (compound 1b in publication) in the closed state in crystal form III 分子名称: 5'-nucleotidase, CALCIUM ION, ZINC ION, ... 著者 Strater, N. 登録日 2020-01-20 公開日 2020-04-22 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.97 Å) 主引用文献 Discovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73. J.Med.Chem., 63, 2020
6XUE	Human Ecto-5'-nucleotidase (CD73) in complex with A2396 (compound 74 in publication) in the closed form in crystal form IV 分子名称: 4-[[5-[7-chloranyl-3-(1~{H}-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]benzenecarbonitrile, 5'-nucleotidase, CALCIUM ION, ... 著者 Strater, N. 登録日 2020-01-19 公開日 2020-04-22 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Discovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73. J.Med.Chem., 63, 2020
6XUG	Human Ecto-5'-nucleotidase (CD73) in complex with A2410 (compound 53 in publication) in the closed form in crystal form IV 分子名称: 4-chloranyl-1-(1~{H}-indazol-6-yl)-6-[2-(3-methylphenyl)pyrazol-3-yl]benzotriazole, 5'-nucleotidase, CALCIUM ION, ... 著者 Strater, N. 登録日 2020-01-19 公開日 2020-04-22 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (2.09 Å) 主引用文献 Discovery of Potent and Selective Non-Nucleotide Small Molecule Inhibitors of CD73. J.Med.Chem., 63, 2020

 

123>