7VOC
 
 | | The crystal structure of a Radical SAM Enzyme BlsE involved in the Biosynthesis of Blasticidin S | | 分子名称: | (2~{S},3~{S},4~{S},5~{R},6~{R})-6-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid, Cytosylglucuronate decarboxylase, GLYCEROL, ... | | 著者 | Hou, X.L, Zhou, J.H. | | 登録日 | 2021-10-13 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.62005424 Å) | | 主引用文献 | Radical S -Adenosyl Methionine Enzyme BlsE Catalyzes a Radical-Mediated 1,2-Diol Dehydration during the Biosynthesis of Blasticidin S.
J.Am.Chem.Soc., 144, 2022
|
|
7VOB
 | |
8W4U
 | | human KCNQ2-CaM in complex with PIP2 and HN37 | | 分子名称: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | | 著者 | Ma, D, Li, X, Guo, J. | | 登録日 | 2023-08-25 | | 公開日 | 2023-12-13 | | 実験手法 | ELECTRON MICROSCOPY (3.3 Å) | | 主引用文献 | Ligand activation mechanisms of human KCNQ2 channel.
Nat Commun, 14, 2023
|
|
4TYO
 | | PPIase in complex with a non-phosphate small molecule inhibitor. | | 分子名称: | 3-(6-fluoro-1H-benzimidazol-2-yl)-N-(naphthalen-2-ylcarbonyl)-D-alanine, GLYCEROL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Greasley, S.E, Ferre, R.A. | | 登録日 | 2014-07-08 | | 公開日 | 2014-08-20 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structure-based design of novel human Pin1 inhibitors (III): Optimizing affinity beyond the phosphate recognition pocket.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
6W50
 | | FACTOR XIA IN COMPLEX WITH THE INHIBITOR METHYL ((10R,14S)- 14-(4-(3-CHLORO-2,6-DIFLUOROPHENYL)-6-OXO-3,6-DIHYDRO- 1(2H)-PYRIDINYL)-10-METHYL-9-OXO-8,16- DIAZATRICYCLO[13.3.1.0~2,7~]NONADECA-1(19),2,4,6,15,17- HEXAEN-5-YL)CARBAMATE | | 分子名称: | 1,2-ETHANEDIOL, Coagulation factor XI, SULFATE ION, ... | | 著者 | Sheriff, S. | | 登録日 | 2020-03-12 | | 公開日 | 2020-06-10 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Discovery of a High Affinity, Orally Bioavailable Macrocyclic FXIa Inhibitor with Antithrombotic Activity in Preclinical Species.
J.Med.Chem., 63, 2020
|
|
8J00
 | | Human KCNQ2-CaM in complex with CBD | | 分子名称: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, cannabidiol | | 著者 | Ma, D, Li, X, Guo, J. | | 登録日 | 2023-04-09 | | 公開日 | 2023-11-29 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Ligand activation mechanisms of human KCNQ2 channel.
Nat Commun, 14, 2023
|
|
8IZY
 | | Human KCNQ2-CaM in complex with HN37 | | 分子名称: | Potassium voltage-gated channel subfamily KQT member 2, methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate | | 著者 | Ma, D, Li, X, Guo, J. | | 登録日 | 2023-04-09 | | 公開日 | 2023-11-29 | | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | | 主引用文献 | Ligand activation mechanisms of human KCNQ2 channel.
Nat Commun, 14, 2023
|
|
8J05
 | |
8J04
 | | Human KCNQ2-CaM-HN37 complex in the presence of PIP2 | | 分子名称: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate | | 著者 | Ma, D, Li, X, Guo, J. | | 登録日 | 2023-04-09 | | 公開日 | 2023-12-06 | | 実験手法 | ELECTRON MICROSCOPY (2.7 Å) | | 主引用文献 | Ligand activation mechanisms of human KCNQ2 channel.
Nat Commun, 14, 2023
|
|
8J02
 | | Human KCNQ2(F104A)-CaM-PIP2-CBD complex in state II | | 分子名称: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | | 著者 | Ma, D, Li, X, Guo, J. | | 登録日 | 2023-04-09 | | 公開日 | 2023-12-13 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Ligand activation mechanisms of human KCNQ2 channel.
Nat Commun, 14, 2023
|
|
8J01
 | | Human KCNQ2-CaM in complex with CBD and PIP2 | | 分子名称: | Calmodulin-1, Potassium voltage-gated channel subfamily KQT member 2, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate, ... | | 著者 | Ma, D, Li, X, Guo, J. | | 登録日 | 2023-04-09 | | 公開日 | 2023-12-13 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Ligand activation mechanisms of human KCNQ2 channel.
Nat Commun, 14, 2023
|
|
8J03
 | |
7MBO
 | | FACTOR XIA (PICHIA PASTORIS; C500S [C122S]) IN COMPLEX WITH THE INHIBITOR Milvexian (BMS-986177), IUPAC NAME:(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6- oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11- (metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, Milvexian | | 著者 | Sheriff, S. | | 登録日 | 2021-04-01 | | 公開日 | 2021-09-15 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (0.924 Å) | | 主引用文献 | Discovery of Milvexian, a High-Affinity, Orally Bioavailable Inhibitor of Factor XIa in Clinical Studies for Antithrombotic Therapy.
J.Med.Chem., 65, 2022
|
|
7JG3
 | | Human GAR transformylase in complex with GAR substrate and AGF103 inhibitor | | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]furan-2-carbonyl}-L-glutamic acid, SODIUM ION, ... | | 著者 | Wong-Roushar, J, Dann III, C.E. | | 登録日 | 2020-07-18 | | 公開日 | 2021-03-31 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.091 Å) | | 主引用文献 | Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors
Bioorg.Med.Chem., 37, 2021
|
|
7JG4
 | | Human GAR transformylase in complex with GAR substrate and AGF131 inhibitor | | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-(5-{3-[(1S,7R,8R,9S)-4-amino-2-oxo-7lambda~4~-thia-3,5-diazatetracyclo[4.3.0.0~1,7~.0~7,9~]nona-3,5-dien-8-yl]propyl}thiophene-2-carbonyl)-L-glutamic acid, SODIUM ION, ... | | 著者 | Wong-Roushar, J, Dann III, C.E. | | 登録日 | 2020-07-18 | | 公開日 | 2021-03-31 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.455 Å) | | 主引用文献 | Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors
Bioorg.Med.Chem., 37, 2021
|
|
7JG0
 | | Human GAR transformylase in complex with GAR substrate and AGF102 inhibitor | | 分子名称: | GLYCINAMIDE RIBONUCLEOTIDE, N-{5-[4-(2-amino-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-yl)butyl]thiophene-2-carbonyl}-L-glutamic acid, Trifunctional purine biosynthetic protein adenosine-3 | | 著者 | Wong-Roushar, J, Dann III, C.E. | | 登録日 | 2020-07-18 | | 公開日 | 2021-03-31 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.984 Å) | | 主引用文献 | Discovery of 6-substituted thieno[2,3-d]pyrimidine analogs as dual inhibitors of glycinamide ribonucleotide formyltransferase and 5-aminoimidazole-4-carboxamide ribonucleotide formyltransferase in de novo purine nucleotide biosynthesis in folate receptor expressing human tumors
Bioorg.Med.Chem., 37, 2021
|
|
7VM0
 | | Crystal structure of YojK from B.subtilis in complex with UDP | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Glycosyl transferase family 1, ... | | 著者 | Hou, X.D, Guo, B.D, Rao, Y.J. | | 登録日 | 2021-10-06 | | 公開日 | 2022-10-12 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Highly efficient production of rebaudioside D enabled by structure-guided engineering of bacterial glycosyltransferase YojK.
Front Bioeng Biotechnol, 10, 2022
|
|
4XRY
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 5 Complex | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ... | | 著者 | Johnson, E.F, Fan, Y. | | 登録日 | 2015-01-21 | | 公開日 | 2015-05-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
|
|
4XRZ
 | | Human Cytochrome P450 2D6 BACE1 Inhibitor 6 Complex | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Cytochrome P450 2D6, GLYCEROL, ... | | 著者 | Johnson, E.F, Fan, Y. | | 登録日 | 2015-01-21 | | 公開日 | 2015-05-20 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
|
|
4XXS
 | | Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | 著者 | Parris, K.D, Pandit, J. | | 登録日 | 2015-01-30 | | 公開日 | 2015-04-01 | | 最終更新日 | 2015-04-22 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
|
|
5JY3
 | |
7W5K
 | | The C296A mutant of L-sorbosone dehydrogenase (SNDH) from Gluconobacter Oxydans WSH-004 | | 分子名称: | L-sorbosone dehydrogenase, NAD(P) dependent, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Li, D, Hou, X.D, Rao, Y.J, Zhou, J.W, Chen, J. | | 登録日 | 2021-11-30 | | 公開日 | 2023-03-01 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Structural Insight into the Catalytic Mechanisms of an L-Sorbosone Dehydrogenase.
Adv Sci, 10, 2023
|
|
7VQK
 | |
7W5N
 | | The crystal structure of the reduced form of Gluconobacter oxydans WSH-004 SNDH | | 分子名称: | L-sorbosone dehydrogenase, NAD(P) dependent, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Li, D, Hou, X.D, Rao, Y.J, Yin, D.J, Zhou, J.W, Chen, J. | | 登録日 | 2021-11-30 | | 公開日 | 2023-03-01 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.988 Å) | | 主引用文献 | Structural Insight into the Catalytic Mechanisms of an L-Sorbosone Dehydrogenase.
Adv Sci, 10, 2023
|
|
7W5L
 | | The crystal structure of the oxidized form of Gluconobacter oxydans WSH-004 SNDH | | 分子名称: | L-sorbosone dehydrogenase, NAD(P) dependent | | 著者 | Li, D, Hou, X.D, Rao, Y.J, Zhou, J.W, Chen, J. | | 登録日 | 2021-11-30 | | 公開日 | 2023-01-18 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural Insight into the Catalytic Mechanisms of an L-Sorbosone Dehydrogenase.
Adv Sci, 10, 2023
|
|
