2AGT
 
 | | Aldose Reductase Mutant Leu 300 Pro complexed with Fidarestat | | 分子名称: | (2S,4S)-2-AMINOFORMYL-6-FLUORO-SPIRO[CHROMAN-4,4'-IMIDAZOLIDINE]-2',5'-DIONE, Aldose reductase, CHLORIDE ION, ... | | 著者 | Petrova, T, Steuber, H, Hazemann, I, Cousido-Siah, A, Mitschler, A, Chung, R, Oka, M, Klebe, G, El-Kabbani, O, Joachimiak, A, Podjarny, A. | | 登録日 | 2005-07-27 | | 公開日 | 2005-09-20 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Factorizing Selectivity Determinants of Inhibitor Binding toward Aldose and Aldehyde Reductases: Structural and Thermodynamic Properties of the Aldose Reductase Mutant Leu300Pro-Fidarestat Complex
J.Med.Chem., 48, 2005
|
|
4PUN
 | | tRNA-Guanine Transglycosylase (TGT) Apo-Structure pH 7.8 | | 分子名称: | DIMETHYL SULFOXIDE, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Neeb, M, Heine, A, Klebe, G. | | 登録日 | 2014-03-13 | | 公開日 | 2014-07-16 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Chasing Protons: How Isothermal Titration Calorimetry, Mutagenesis, and pKa Calculations Trace the Locus of Charge in Ligand Binding to a tRNA-Binding Enzyme.
J.Med.Chem., 57, 2014
|
|
2O0U
 | | Crystal structure of human JNK3 complexed with N-{3-cyano-6-[3-(1-piperidinyl)propanoyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl}-1-naphthalenecarboxamide | | 分子名称: | Mitogen-activated protein kinase 10, N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE | | 著者 | Rowland, P, Somers, D. | | 登録日 | 2006-11-28 | | 公開日 | 2007-02-27 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
4EY5
 | | Crystal Structure of Recombinant Human Acetylcholinesterase in Complex with (-)-huperzine A | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Cheung, J, Rudolph, M, Burshteyn, F, Cassidy, M, Gary, E, Love, J, Height, J, Franklin, M. | | 登録日 | 2012-05-01 | | 公開日 | 2012-10-17 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.3012 Å) | | 主引用文献 | Structures of human acetylcholinesterase in complex with pharmacologically important ligands.
J.Med.Chem., 55, 2012
|
|
4P38
 | | Human 11beta-Hydroxysteroid Dehydrogenase Type 1 in complex with AZD8329 | | 分子名称: | 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid, CHLORIDE ION, Corticosteroid 11-beta-dehydrogenase isozyme 1, ... | | 著者 | Ogg, D, Hargreaves, D, Gerhardt, S. | | 登録日 | 2014-03-06 | | 公開日 | 2014-04-30 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Novel acidic 11 beta-hydroxysteroid dehydrogenase type 1 (11 beta-HSD1) inhibitor with reduced acyl glucuronide liability: the discovery of 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid (AZD8329).
J.Med.Chem., 55, 2012
|
|
8GTG
 | | Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-I-152 by XFEL | | 分子名称: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N},~{N}-bis(2-methoxyethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine, Endolysin, Isoform CRF-R2 of Corticotropin-releasing factor receptor 1 | | 著者 | Cho, H.S, Kim, H. | | 登録日 | 2022-09-08 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser.
Exp.Mol.Med., 55, 2023
|
|
6IJX
 | | Crystal Structure of AKR1C1 complexed with meclofenamic acid | | 分子名称: | 2-[(2,6-dichloro-3-methyl-phenyl)amino]benzoic acid, Aldo-keto reductase family 1 member C1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Zheng, X, Zhao, Y, Zhang, L, Zhang, H, Chen, Y, Hu, X. | | 登録日 | 2018-10-12 | | 公開日 | 2019-10-16 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors.
Bioorg.Med.Chem., 26, 2018
|
|
8GTI
 | | Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-C205 by XFEL | | 分子名称: | 8-(4-bromanyl-2,6-dimethoxy-phenyl)-~{N}-butyl-~{N}-(cyclopropylmethyl)-2,7-dimethyl-pyrazolo[1,5-a][1,3,5]triazin-4-amine, Endolysin, Isoform CRF-R2 of Corticotropin-releasing factor receptor 1, ... | | 著者 | Cho, H.S, Kim, H. | | 登録日 | 2022-09-08 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser.
Exp.Mol.Med., 55, 2023
|
|
8GTM
 | | Corticotropin-releasing hormone receptor 1(CRF1R) bound with BMK-C203 by XFEL | | 分子名称: | 7-(4-bromanyl-2,6-dimethoxy-phenyl)-4,8-dimethyl-~{N},~{N}-bis[4,4,4-tris(fluoranyl)butyl]-1$l^{4},3,5,9-tetrazabicyclo[4.3.0]nona-1(6),2,4,8-tetraen-2-amine, Endolysin, Isoform CRF-R2 of Corticotropin-releasing factor receptor 1 | | 著者 | Cho, H.S, Kim, H. | | 登録日 | 2022-09-08 | | 公開日 | 2023-09-13 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Structure-based drug discovery of a corticotropin-releasing hormone receptor 1 antagonist using an X-ray free-electron laser.
Exp.Mol.Med., 55, 2023
|
|
4RYG
 | |
4Q4P
 | | tRNA-Guanine Transglycosylase (TGT) in Complex with 2-{[2-(PIPERIDIN-1-YL)ETHYL]AMINO}-3,5-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE | | 分子名称: | 2-{[2-(piperidin-1-yl)ethyl]amino}-3,5-dihydro-8H-imidazo[4,5-g]quinazolin-8-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Neeb, M, Heine, A, Klebe, G. | | 登録日 | 2014-04-15 | | 公開日 | 2014-07-09 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.539 Å) | | 主引用文献 | Beyond Affinity: Enthalpy-Entropy Factorization Unravels Complexity of a Flat Structure-Activity Relationship for Inhibition of a tRNA-Modifying Enzyme.
J.Med.Chem., 57, 2014
|
|
4Y8D
 | | Crystal structure of Cyclin-G associated kinase (GAK) complexed with selective 12i inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 2-methoxy-4-[3-(morpholin-4-yl)[1,2]thiazolo[4,3-b]pyridin-6-yl]aniline, Cyclin-G-associated kinase, ... | | 著者 | Chaikuad, A, Heroven, C, Nowak, R, De Jonghe, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2015-02-16 | | 公開日 | 2015-04-08 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Selective Inhibitors of Cyclin G Associated Kinase (GAK) as Anti-Hepatitis C Agents.
J.Med.Chem., 58, 2015
|
|
4QL8
 | | Crystal structure of Androgen Receptor in complex with the ligand | | 分子名称: | 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile, Androgen receptor | | 著者 | Krishnamurthy, N, Sangeetha, R, Ghadiyaram, C, Sasmal, S, Subramanya, H.S. | | 登録日 | 2014-06-11 | | 公開日 | 2015-06-17 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | 3-alkoxy-pyrrolo[1,2-b]pyrazolines as selective androgen receptor modulators with ideal physicochemical properties for transdermal administration
J.Med.Chem., 57, 2014
|
|
4E28
 | | Structure of human thymidylate synthase in inactive conformation with a novel non-peptidic inhibitor | | 分子名称: | 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide, SULFATE ION, ... | | 著者 | Tochowicz, A, Finer-Moore, J, Stroud, R.M, Costi, M.P. | | 登録日 | 2012-03-07 | | 公開日 | 2012-11-14 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.302 Å) | | 主引用文献 | Inhibitor of ovarian cancer cells growth by virtual screening: a new thiazole derivative targeting human thymidylate synthase.
J.Med.Chem., 55, 2012
|
|
4QX4
 | | Human Aldose Reductase complexed with a ligand with a new scaffold at 1.26 A | | 分子名称: | (3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid, Aldose reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Rechlin, C, Heine, A, Klebe, G. | | 登録日 | 2014-07-18 | | 公開日 | 2015-04-01 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.259 Å) | | 主引用文献 | Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold.
J.Med.Chem., 58, 2015
|
|
4RYC
 | |
4RZ1
 | |
2O2U
 | | Crystal structure of human JNK3 complexed with N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | | 分子名称: | Mitogen-activated protein kinase 10, N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide | | 著者 | Somers, D, Rowland, P. | | 登録日 | 2006-11-30 | | 公開日 | 2007-02-27 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | N-(3-Cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amides as potent, selective, inhibitors of JNK2 and JNK3.
Bioorg.Med.Chem.Lett., 17, 2007
|
|
8WD4
 | | EGFR(L858R/T790/C797S) in complex with compound 5j | | 分子名称: | CHLORIDE ION, Epidermal growth factor receptor, ~{N}-[3,3-bis(fluoranyl)propyl]-4-[[(2~{S})-butan-2-yl]amino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]pyridine-3-carboxamide | | 著者 | Nishikawa, Y. | | 登録日 | 2023-09-14 | | 公開日 | 2023-12-20 | | 最終更新日 | 2024-01-03 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Synthesis, activity, and their relationships of 2,4-diaminonicotinamide derivatives as EGFR inhibitors targeting C797S mutation.
Bioorg.Med.Chem.Lett., 98, 2023
|
|
1DS7
 | |
4RSU
 | | Crystal structure of the light and hvem complex | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | 著者 | Liu, W, Ramagoal, U.A, Himmel, D, Bonanno, J.B, Nathenson, S.G, Almo, S.C, Atoms-to-Animals: The Immune Function Network (IFN), New York Structural Genomics Research Consortium (NYSGRC) | | 登録日 | 2014-11-11 | | 公開日 | 2015-02-04 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | HVEM structures and mutants reveal distinct functions of binding to LIGHT and BTLA/CD160.
J.Exp.Med., 218, 2021
|
|
4R76
 | |
3V49
 | | Structure of ar lbd with activator peptide and sarm inhibitor 1 | | 分子名称: | 4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile, Androgen receptor, activator peptide, ... | | 著者 | Nique, F, Hebbe, S, Peixoto, C, Annoot, D, Lefrancois, J.-M, Duval, E, Michoux, L, Triballeau, N, Lemoullec, J.-M, Mollat, P, Thauvin, M, Prange, T, Minet, D, Clement-Lacroix, P, Robin-Jagerschmidt, C, Fleury, D, Guedin, D, Deprez, P. | | 登録日 | 2011-12-14 | | 公開日 | 2012-09-05 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of diarylhydantoins as new selective androgen receptor modulators.
J.Med.Chem., 55, 2012
|
|
4R6T
 | |
1YGR
 | | Crystal structure of the tandem phosphatase domain of RPTP CD45 | | 分子名称: | CD45 Protein Tyrosine Phosphatase, T-cell Receptor CD3 zeta ITAM-1 | | 著者 | Nam, H.J, Poy, F, Saito, H, Frederick, C.A. | | 登録日 | 2005-01-05 | | 公開日 | 2005-02-22 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structural basis for the function and regulation of the receptor protein tyrosine phosphatase CD45.
J.Exp.Med., 201, 2005
|
|
