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

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2QNQ	HIV-1 Protease in complex with a chloro decorated pyrrolidine-based inhibitor 分子名称: CHLORIDE ION, Gag-Pol polyprotein (Pr160Gag-Pol), N,N'-(3S,4S)-pyrrolidine-3,4-diylbis(N-benzyl-2-chlorobenzenesulfonamide) 著者 Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. 登録日 2007-07-19 公開日 2008-04-15 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
2QSE	Crystal Structure of the Estrogen Receptor Alpha Ligand Binding Domain complexed with Burned Meat Compound 4-OH-PhIP 分子名称: 4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol, Estrogen receptor, Nuclear receptor coactivator 2 著者 Nettles, K.W, Bruning, J.B. 登録日 2007-07-30 公開日 2008-03-18 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 NFkappaB selectivity of estrogen receptor ligands revealed by comparative crystallographic analyses Nat.Chem.Biol., 4, 2008
9FA3	Gcase in complex with small molecule inhibitor 1 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Lysosomal acid glucosylceramidase, ... 著者 Tisi, D, Cleasby, A. 登録日 2024-05-10 公開日 2024-07-03 実験手法 X-RAY DIFFRACTION (1.36 Å) 主引用文献 Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 2024
3LPI	Structure of BACE Bound to SCH745132 分子名称: Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide 著者 Strickland, C, Cumming, J. 登録日 2010-02-05 公開日 2010-04-14 最終更新日 2017-11-01 実験手法 X-RAY DIFFRACTION (2.05 Å) 主引用文献 Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
9FAL	Gcase in complex with small molecule inhibitor 1 分子名称: 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... 著者 Tisi, D, Cleasby, A. 登録日 2024-05-10 公開日 2024-07-03 実験手法 X-RAY DIFFRACTION (1.39 Å) 主引用文献 Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase. J.Med.Chem., 2024
6HTT	Crystal structure of Schistosoma mansoni HDAC8 complexed with a benzohydroxamate inhibitor 7 分子名称: DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... 著者 Shaik, T.B, Marek, M, Romier, C. 登録日 2018-10-04 公開日 2018-10-31 最終更新日 2024-01-24 実験手法 X-RAY DIFFRACTION (1.748 Å) 主引用文献 Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
3LNK	Structure of BACE bound to SCH743813 分子名称: Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide 著者 Orth, P, Cumming, J. 登録日 2010-02-02 公開日 2010-04-14 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
4OG7	Human menin with bound inhibitor MIV-7 分子名称: 4-(3-{4-[(S)-cyclopentyl(hydroxy)pyridin-2-ylmethyl]piperidin-1-yl}propoxy)benzenesulfonamide, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... 著者 He, S, Senter, T.J, Pollock, J.W, Han, C, Upadhyay, S.K, Purohit, T, Gogliotti, R.D, Lindsley, C.W, Cierpicki, T, Stauffer, S.R, Grembecka, J. 登録日 2014-01-15 公開日 2014-03-05 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (2.08 Å) 主引用文献 High-Affinity Small-Molecule Inhibitors of the Menin-Mixed Lineage Leukemia (MLL) Interaction Closely Mimic a Natural Protein-Protein Interaction. J.Med.Chem., 57, 2014
1EL3	HUMAN ALDOSE REDUCTASE COMPLEXED WITH IDD384 INHIBITOR 分子名称: ALDOSE REDUCTASE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, [2,6-DIMETHYL-4-(2-O-TOLYL-ACETYLAMINO)-BENZENESULFONYL]-GLYCINE 著者 Podjarny, A. 登録日 2000-03-13 公開日 2000-05-10 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 The structure of human aldose reductase bound to the inhibitor IDD384. Acta Crystallogr.,Sect.D, 56, 2000
2JLE	Novel indazole nnrtis created using molecular template hybridization based on crystallographic overlays 分子名称: 5-[(5-fluoro-3-methyl-1H-indazol-4-yl)oxy]benzene-1,3-dicarbonitrile, REVERSE TRANSCRIPTASE/RNASEH 著者 Jones, L.H, Allan, G, Barba, O, Burt, C, Corbau, R, Dupont, T, Irving, S, Mowbray, C.E, Phillips, C, Swain, N.A, Webster, R, Westby, M. 登録日 2008-09-08 公開日 2009-08-04 最終更新日 2024-05-08 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Novel Indazole Non-Nucleoside Reverse Transcriptase Inhibitors Using Molecular Hybridization Based on Crystallographic Overlays. J.Med.Chem., 52, 2009
6ISN	Phosphoglycerate mutase 1 complexed with a small molecule inhibitor 分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-chloro-N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzene-1-sulfonamide, CHLORIDE ION, ... 著者 Jiang, L.L, Zhou, L, Huang, K. 登録日 2018-11-17 公開日 2019-12-11 実験手法 X-RAY DIFFRACTION (1.98 Å) 主引用文献 Phosphoglycerate mutase 1 complexed with a small molecule inhibitor To Be Published
1ETT	REFINED 2.3 ANGSTROMS X-RAY CRYSTAL STRUCTURE OF BOVINE THROMBIN COMPLEXES FORMED WITH THE BENZAMIDINE AND ARGININE-BASED THROMBIN INHIBITORS NAPAP, 4-TAPAP AND MQPA: A STARTING POINT FOR IMPROVING ANTITHROMBOTICS 分子名称: 4-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzene-1-carboximidamide, EPSILON-THROMBIN 著者 Bode, W, Brandstetter, H. 登録日 1992-07-06 公開日 1994-01-31 最終更新日 2018-09-12 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Refined 2.3 A X-ray crystal structure of bovine thrombin complexes formed with the benzamidine and arginine-based thrombin inhibitors NAPAP, 4-TAPAP and MQPA. A starting point for improving antithrombotics. J.Mol.Biol., 226, 1992
3LPJ	Structure of BACE Bound to SCH743641 分子名称: Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide 著者 Strickland, C, Cumming, J. 登録日 2010-02-05 公開日 2010-04-14 最終更新日 2017-11-01 実験手法 X-RAY DIFFRACTION (1.79 Å) 主引用文献 Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization. Bioorg.Med.Chem.Lett., 20, 2010
2IGA	Structure of Homoprotocatechuate 2,3-Dioxygenase from B. fuscum in complex with reactive intermediates formed via in crystallo reaction with 4-nitrocatechol at low oxygen concentrations. 分子名称: (1S)-1-HYDROPEROXY-1-HYDROXY-2-KETO-5-NITROCYCLOHEXA-3,5-DIENE, 1-KETO,2-HYDROXY,4-NITROBENZENE, 1 ELECTRON OXIDIZED, ... 著者 Kovaleva, E.G, Lipscomb, J.D. 登録日 2006-09-22 公開日 2007-04-24 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Crystal structures of Fe2+ dioxygenase superoxo, alkylperoxo, and bound product intermediates Science, 316, 2007
1P84	HDBT inhibited Yeast Cytochrome bc1 Complex 分子名称: 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, ... 著者 Palsdottir, H, Lojero, C.G, Trumpower, B.L, Hunte, C. 登録日 2003-05-06 公開日 2003-07-29 最終更新日 2023-08-16 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Structure of the yeast cytochrome bc1 complex with a hydroxyquinone anion Qo site inhibitor bound J.Biol.Chem., 278, 2003
1OZ1	P38 MITOGEN-ACTIVATED KINASE IN COMPLEX WITH 4-AZAINDOLE INHIBITOR 分子名称: 3-(4-FLUOROPHENYL)-2-PYRIDIN-4-YL-1H-PYRROLO[3,2-B]PYRIDIN-1-OL, Mitogen-activated protein kinase 14 著者 Lovejoy, B, Villasenor, A, Browner, M, Dunten, P. 登録日 2003-04-07 公開日 2003-09-23 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Design and synthesis of 4-azaindoles as inhibitors of p38 MAP kinase. J.Med.Chem., 46, 2003
3NU6	Crystal Structure of HIV-1 Protease Mutant I54M with Antiviral Drug Amprenavir 分子名称: ACETATE ION, CHLORIDE ION, Protease, ... 著者 Shen, C.H, Weber, I.T. 登録日 2010-07-06 公開日 2010-08-25 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (1.16 Å) 主引用文献 Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters. Febs J., 277, 2010
1F4F	CRYSTAL STRUCTURE OF E. COLI THYMIDYLATE SYNTHASE COMPLEXED WITH SP-722 分子名称: 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE, SULFATE ION, THYMIDYLATE SYNTHASE 著者 Erlanson, D.A, Braisted, A.C, Raphael, D.R, Randal, M, Stroud, R.M, Gordon, E, Wells, J.A. 登録日 2000-06-07 公開日 2000-06-22 最終更新日 2021-11-03 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Site-directed ligand discovery. Proc.Natl.Acad.Sci.USA, 97, 2000
3NP9	Glycogen phosphorylase complexed with 3-(beta-D-glucopyranosyl)-2-hydroxy-5-methoxy-chlorobenzene 分子名称: (1S)-1,5-anhydro-1-(3-chloro-2-hydroxy-5-methoxyphenyl)-D-glucitol, Glycogen phosphorylase, muscle form 著者 Alexacou, K.-M. 登録日 2010-06-28 公開日 2011-06-08 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.999 Å) 主引用文献 Halogen-substituted (C-beta-D-glucopyranosyl)-hydroquinone regioisomers: synthesis, enzymatic evaluation and their binding to glycogen phosphorylase. Bioorg.Med.Chem., 19, 2011
3NU5	Crystal Structure of HIV-1 Protease Mutant I50V with Antiviral Drug Amprenavir 分子名称: ACETATE ION, CHLORIDE ION, SODIUM ION, ... 著者 Wang, Y.-F, Shen, C.H, Weber, I.T. 登録日 2010-07-06 公開日 2010-08-25 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (1.29 Å) 主引用文献 Amprenavir complexes with HIV-1 protease and its drug-resistant mutants altering hydrophobic clusters. Febs J., 277, 2010
6IYL	The structure of EntE with 3-cyanobenzoyl adenylate analog 分子名称: 2,3-dihydroxybenzoate-AMP ligase component of enterobactin synthase multienzyme complex, 5'-O-[(3-cyanobenzene-1-carbonyl)sulfamoyl]adenosine 著者 Miyanaga, A, Ishikawa, F. 登録日 2018-12-17 公開日 2019-04-17 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.56 Å) 主引用文献 An Engineered Aryl Acid Adenylation Domain with an Enlarged Substrate Binding Pocket. Angew.Chem.Int.Ed.Engl., 58, 2019
1FLS	SOLUTION STRUCTURE OF THE CATALYTIC FRAGMENT OF HUMAN COLLAGENASE-3 (MMP-13) COMPLEXED WITH A HYDROXAMIC ACID INHIBITOR 分子名称: CALCIUM ION, COLLAGENASE-3, N-HYDROXY-2-[(4-METHOXY-BENZENESULFONYL)-PYRIDIN-3-YLMETHYL-AMINO]-3-METHYL-BENZAMIDE, ... 著者 Moy, F.J, Chanda, P.K, Chen, J.M, Cosmi, S, Edris, W, Levin, J.I, Powers, R. 登録日 2000-08-15 公開日 2001-08-15 最終更新日 2024-05-22 実験手法 SOLUTION NMR 主引用文献 High-resolution solution structure of the catalytic fragment of human collagenase-3 (MMP-13) complexed with a hydroxamic acid inhibitor. J.Mol.Biol., 302, 2000
1DTU	BACILLUS CIRCULANS STRAIN 251 CYCLODEXTRIN GLYCOSYLTRANSFERASE: A MUTANT Y89D/S146P COMPLEXED TO AN HEXASACCHARIDE INHIBITOR 分子名称: 1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHYL CYCLOHEX-5-ENE, CALCIUM ION, PROTEIN (CYCLODEXTRIN GLYCOSYLTRANSFERASE), ... 著者 Uitdehaag, J.C.M, Kalk, K.H, Dijkstra, B.W. 登録日 2000-01-13 公開日 2000-03-06 最終更新日 2023-08-09 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Rational design of cyclodextrin glycosyltransferase from Bacillus circulans strain 251 to increase alpha-cyclodextrin production. J.Mol.Biol., 296, 2000
1E3Q	TORPEDO CALIFORNICA ACETYLCHOLINESTERASE COMPLEXED WITH BW284C51 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(5-{4-[DIMETHYL(PROP-2-ENYL)AMMONIO]PHENYL}-3-OXOPENTYL)-N,N-DIMETHYL-N-PROP-2-ENYLBENZENAMINIUM, ACETYLCHOLINESTERASE, ... 著者 Felder, C.E, Harel, M, Silman, I, Sussman, J.L. 登録日 2000-06-21 公開日 2000-07-03 最終更新日 2023-12-13 実験手法 X-RAY DIFFRACTION (2.85 Å) 主引用文献 Structure of a Complex of the Potent and Specific Inhibitor Bw284C51 with Torpedo Californica Acetylcholinesterase Acta Crystallogr.,Sect.D, 58, 2002
1O3J	Elaborate Manifold of Short Hydrogen Bond Arrays Mediating Binding of Active Site-Directed Serine Protease Inhibitors 分子名称: 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6-BROMO-4-METHYLBENZENOLATE, BETA-TRYPSIN, CALCIUM ION 著者 Katz, B.A, Elrod, K, Verner, E, Mackman, R.L, Luong, C, Shrader, W.D, Sendzik, M, Spencer, J.R, Sprengeler, P.A, Kolesnikov, A, Tai, V.W, Hui, H.C, Breitenbucher, J.G, Allen, D, Janc, J.W. 登録日 2003-03-06 公開日 2003-09-02 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (1.4 Å) 主引用文献 Elaborate manifold of short hydrogen bond arrays mediating binding of active site-directed serine protease inhibitors. J.Mol.Biol., 329, 2003

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