PDB: 10530 件ウェブページステータス検索Chemie searchBIRD

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8RPO	BFL1 in complex with a reversible covalent ligand 分子名称: (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 著者 Hargreaves, D. 登録日 2024-01-16 公開日 2024-07-03 実験手法 X-RAY DIFFRACTION (1.791 Å) 主引用文献 Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen. Acs Med.Chem.Lett., 15, 2024
6QVS	Unliganded structure of the human wild type Beta-galactoside alpha-2,6-sialyltransferase 1 (ST6Gal1) 分子名称: Beta-galactoside alpha-2,6-sialyltransferase 1, DI(HYDROXYETHYL)ETHER, GLYCEROL 著者 Harrus, D, Glumoff, T. 登録日 2019-03-04 公開日 2020-06-10 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Unliganded and CMP-Neu5Ac bound structures of human alpha-2,6-sialyltransferase ST6Gal I at high resolution. J.Struct.Biol., 212, 2020
2YJ8	CATHEPSIN L WITH A NITRILE INHIBITOR 分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL 著者 Banner, D.W, Benz, J.M, Haap, W. 登録日 2011-05-19 公開日 2011-11-23 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
2BPM	STRUCTURE OF CDK2-CYCLIN A WITH PHA-630529 分子名称: (2S)-N-[(3Z)-5-CYCLOPROPYL-3H-PYRAZOL-3-YLIDENE]-2-[4-(2-OXOIMIDAZOLIDIN-1-YL)PHENYL]PROPANAMIDE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... 著者 Cameron, A, Fogliatto, G, Pevarello, P, Brasca, M.G, Orsini, P, Traquandi, G, Longo, A, Nesi, M, Orzi, F, Piutti, C, Sansonna, P, Varasi, M, Vulpetti, A, Roletto, F, Alzani, R, Ciomei, M, Albanese, C, Pastori, W, Marsiglio, A, Pesenti, E, Fiorentini, F, Bischoff, J.R, Mercurio, C. 登録日 2005-04-21 公開日 2005-12-08 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 3-Aminopyrazole Inhibitors of Cdk2-Cyclin a as Antitumor Agents. 2. Lead Optimization J.Med.Chem., 48, 2005
4KV0	Crystal structure of human carbonic anhydrase II in complex with the 5-(3-tosylureido)pyridine-2-sulfonamide inhibitor 分子名称: 5-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)pyridine-2-sulfonamide, BETA-MERCAPTOETHANOL, Carbonic anhydrase 2, ... 著者 Ferraroni, M. 登録日 2013-05-22 公開日 2014-06-25 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.55 Å) 主引用文献 Combining the tail and the ring approaches for obtaining potent and isoform-selective carbonic anhydrase inhibitors: solution and X-ray crystallographic studies. Bioorg.Med.Chem., 22, 2014
6KR6	Crystal structure of Drosophila Piwi 分子名称: MERCURY (II) ION, Protein piwi, ZINC ION, ... 著者 Yamaguchi, S, Oe, A, Yamashita, K, Hirano, S, Mastumoto, N, Ishitani, R, Nishimasu, H, Nureki, O. 登録日 2019-08-21 公開日 2020-02-19 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Crystal structure of Drosophila Piwi. Nat Commun, 11, 2020
2YJB	CATHEPSIN L WITH A NITRILE INHIBITOR 分子名称: (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL 著者 Banner, D.W, Benz, J.M, Haap, W. 登録日 2011-05-19 公開日 2011-11-23 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
5KMW	TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex 分子名称: Beta-lactamase Toho-1, OPEN FORM - PENICILLIN G, PENICILLIN G, ... 著者 Coates, L, Langan, P.S, Vandavasi, V.G, Weiss, K.L, Cooper, J.B, Ginell, S.L. 登録日 2016-06-27 公開日 2017-03-01 最終更新日 2019-12-04 実験手法 X-RAY DIFFRACTION (1.1 Å) 主引用文献 TOHO1 Beta lactamase mutant E166A/R274N/R276N -benzyl penicillin complex to be published
2C69	Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor 分子名称: (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDRO[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE, CELL DIVISION PROTEIN KINASE 2 著者 Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. 登録日 2005-11-08 公開日 2005-12-07 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR. Bioorg. Med. Chem. Lett., 16, 2006
2C5V	Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design 分子名称: 4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE, ALA-ALA-ABA-ARG-SER-LEU-ILE-PFF-NH2, CELL DIVISION PROTEIN KINASE 2, ... 著者 Kontopidis, G, McInnes, C, Pandalaneni, S.R, McNae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. 登録日 2005-11-02 公開日 2006-03-01 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design. Chem.Biol., 13, 2006
2CCI	Crystal structure of phospho-CDK2 Cyclin A in complex with a peptide containing both the substrate and recruitment sites of CDC6 分子名称: ADENOSINE-5'-TRIPHOSPHATE, Cell division control protein 6 homolog, Cyclin-A2, ... 著者 Cheng, K.Y, Noble, M.E.M, Skamnaki, V, Brown, N.R, Lowe, E.D, Kontogiannis, L, Shen, K, Cole, P.A, Siligardi, G, Johnson, L.N. 登録日 2006-01-16 公開日 2006-05-03 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 The role of the phospho-CDK2/cyclin A recruitment site in substrate recognition. J. Biol. Chem., 281, 2006
4L1X	Crystal Structuer of Human 3-alpha Hydroxysteroid Dehydrogenase Type 3 V54L Mutant in Complex with NADP+ and Progesterone 分子名称: Aldo-keto reductase family 1 member C2, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROGESTERONE, ... 著者 Zhang, B, Hu, X.-J, Lin, S.-X. 登録日 2013-06-03 公開日 2014-04-16 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Human 3-alpha hydroxysteroid dehydrogenase type 3 (3 alpha-HSD3): The V54L mutation restricting the steroid alternative binding and enhancing the 20 alpha-HSD activity J.Steroid Biochem.Mol.Biol., 141, 2014
2CJM	Mechanism of CDK inhibition by active site phosphorylation: CDK2 Y15p T160p in complex with cyclin A structure 分子名称: ADENOSINE-5'-TRIPHOSPHATE, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... 著者 Welburn, J.P.I, Tucker, J, Johnson, T, Lindert, L, Morgan, M, Willis, A, Noble, M.E.M, Endicott, J.A. 登録日 2006-04-05 公開日 2006-04-24 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 How Tyrosine 15 Phosphorylation Inhibits the Activity of Cyclin-Dependent Kinase 2-Cyclin A. J.Biol.Chem., 282, 2007
4BCQ	Structure of CDK2 in complex with cyclin A and a 2-amino-4-heteroaryl- pyrimidine inhibitor 分子名称: 4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]-2-{[3-(morpholin-4-ylcarbonyl)phenyl]amino}pyrimidine-5-carbonitrile, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 著者 Hole, A.J, Baumli, S, Wang, S, Endicott, J.A, Noble, M.E.M. 登録日 2012-10-02 公開日 2013-01-09 最終更新日 2013-02-27 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Comparative Structural and Functional Studies of 4-(Thiazol- 5-Yl)-2-(Phenylamino)Pyrimidine-5-Carbonitrile Cdk9 Inhibitors Suggest the Basis for Isotype Selectivity. J.Med.Chem., 56, 2013
2C6O	Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor 分子名称: CELL DIVISION PROTEIN KINASE 2, O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE 著者 Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. 登録日 2005-11-10 公開日 2005-12-07 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Triazolo[1,5-a]pyrimidines as novel CDK2 inhibitors: protein structure-guided design and SAR. Bioorg. Med. Chem. Lett., 16, 2006
2CCH	The crystal structure of CDK2 cyclin A in complex with a substrate peptide derived from CDC modified with a gamma-linked ATP analogue 分子名称: ADENOSINE-5'-TRIPHOSPHATE, CELL DIVISION CONTROL PROTEIN 6 HOMOLOG, CELL DIVISION PROTEIN KINASE 2, ... 著者 Cheng, K.Y, Noble, M.E.M, Skamnaki, V, Brown, N.R, Lowe, E.D, Kontogiannis, L, Shen, K, Cole, P.A, Siligardi, G, Johnson, L.N. 登録日 2006-01-16 公開日 2006-05-03 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 The Role of the Phospho-Cdk2/Cyclin a Recruitment Site in Substrate Recognition J.Biol.Chem., 281, 2006
2C68	Crystal structure of the human CDK2 complexed with the triazolopyrimidine inhibitor 分子名称: (5Z)-5-(3-BROMOCYCLOHEXA-2,5-DIEN-1-YLIDENE)-N-(PYRIDIN-4-YLMETHYL)-1,5-DIHYDROPYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE, CELL DIVISION PROTEIN KINASE 2 著者 Richardson, C.M, Dokurno, P, Murray, J.B, Surgenor, A.E. 登録日 2005-11-08 公開日 2005-12-07 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Triazolo[1,5-A]Pyrimidines as Novel Cdk2 Inhibitors: Protein Structure-Guided Design and Sar. Bioorg.Med.Chem.Lett., 16, 2006
2C4G	STRUCTURE OF CDK2-CYCLIN A WITH PHA-533514 分子名称: (3Z)-5-ACETYL-3-(BENZOYLIMINO)-3,6-DIHYDROPYRROLO[3,4-C]PYRAZOL-5-IUM, CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, ... 著者 Cameron, A, Fogliatto, G, Pevarello, P, Fancelli, D, Vulpetti, A, Amici, R, Villa, M, Pittala, V, Ciomei, M, Mercurio, C, Bischoff, J.R, Roletto, F, Varasi, M, Brasca, M.G. 登録日 2005-10-19 公開日 2005-11-23 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 3-Amino-1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: A New Class of Cdk2 Inhibitors. Bioorg.Med.Chem.Lett., 16, 2006
2C5X	Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design 分子名称: CELL DIVISION PROTEIN KINASE 2, CYCLIN A2, HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM 著者 Kontopidis, G, Mcinnes, C, Pandalaneni, S.R, Mcnae, I, Gibson, D, Mezna, M, Thomas, M, Wood, G, Wang, S, Walkinshaw, M.D, Fischer, P.M. 登録日 2005-11-03 公開日 2006-03-01 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Differential Binding of Inhibitors to Active and Inactive Cdk2 Provides Insights for Drug Design. Chem.Biol., 13, 2006
2BHE	HUMAN CYCLIN DEPENDENT PROTEIN KINASE 2 IN COMPLEX WITH THE INHIBITOR 5-BROMO-INDIRUBINE 分子名称: (2Z)-5'-BROMO-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE AMMONIATE, CELL DIVISION PROTEIN KINASE 2 著者 Schaefer, M, Jautelat, R, Brumby, T, Briem, H, Eisenbrand, G, Schwahn, S, Krueger, M, Luecking, U, Prien, O, Siemeister, G. 登録日 2005-01-10 公開日 2005-03-09 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 From the Insoluble Dye Indirubin Towards Highly Active, Soluble Cdk2-Inhibitors Chembiochem, 6, 2005
5EIF	DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB2C3 分子名称: 2-azanyl-4-methyl-benzoic acid, Genome polyprotein, S-ADENOSYLMETHIONINE 著者 Barral, K, Bricogne, G, Sharff, A. 登録日 2015-10-29 公開日 2016-10-26 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design. Eur.J.Med.Chem., 125, 2016
5EHG	DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF341 分子名称: 4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid, RNA-directed RNA polymerase NS5, S-ADENOSYLMETHIONINE 著者 Barral, K, Bricogne, G, Sharff, A. 登録日 2015-10-28 公開日 2016-10-26 最終更新日 2024-01-10 実験手法 X-RAY DIFFRACTION (2.02 Å) 主引用文献 Discovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design. Eur.J.Med.Chem., 125, 2016
4JQ3	AKR1C2 complex with zomepirac 分子名称: 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C2, L(+)-TARTARIC ACID, ... 著者 Yosaatmadja, Y, Flanagan, J.U, Squire, C.J. 登録日 2013-03-19 公開日 2014-04-02 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Structural basis of NSAID selectivity for the aldo-keto reductase 1C family To be Published
4BCW	Carbonic anhydrase IX mimic in complex with (E)-2-(5-bromo-2- hydroxyphenyl)ethenesulfonic acid 分子名称: (E)-2-(5-BROMO-2-HYDROXYPHENYL)ETHENESULFONIC ACID, CARBONIC ANHYDRASE 2, ZINC ION 著者 Tars, K, Leitans, J, Kazaks, A. 登録日 2012-10-03 公開日 2013-02-06 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Sulfocoumarins (1,2-Benzoxathiine-2,2-Dioxides): A Class of Potent and Isoform-Selective Inhibitors of Tumor-Associated Carbonic Anhydrases. J.Med.Chem., 56, 2013
4L1W	Crystal Structuer of Human 3-alpha Hydroxysteroid Dehydrogenase Type 3 in Complex with NADP+ and Progesterone 分子名称: Aldo-keto reductase family 1 member C2, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, PROGESTERONE, ... 著者 Zhang, B, Hu, X.-J, Lin, S.-X. 登録日 2013-06-03 公開日 2014-04-16 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Human 3-alpha hydroxysteroid dehydrogenase type 3 (3 alpha-HSD3): The V54L mutation restricting the steroid alternative binding and enhancing the 20 alpha-HSD activity J.Steroid Biochem.Mol.Biol., 141, 2014

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