PDB: 3133 件ウェブページステータス検索Chemie searchBIRD

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3BQM	LFA-1 I domain bound to inhibitors 分子名称: 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline, Integrin alpha-L 著者 Silvian, L.F. 登録日 2007-12-20 公開日 2008-08-19 最終更新日 2024-02-21 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors Bioorg.Med.Chem.Lett., 18, 2008
3CXC	The structure of an enhanced oxazolidinone inhibitor bound to the 50S ribosomal subunit of H. marismortui 分子名称: (3Z)-N-[(4E)-5-(4-{(5S)-5-[(acetylamino)methyl]-2-oxo-1,3-oxazolidin-3-yl}-2-fluorophenyl)pent-4-en-1-yl]-3-(4-methyl-2,6-dioxo-1,6-dihydropyrimidin-5(2H)-ylidene)propanamide, 23S RIBOSOMAL RNA, 5'-R(*CP*CP*A)-3', ... 著者 Ippolito, J.A, Wang, D, Kanyo, Z.F, Duffy, E.M. 登録日 2008-04-24 公開日 2009-04-28 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Design at the atomic level: design of biaryloxazolidinones as potent orally active antibiotics. Bioorg.Med.Chem.Lett., 18, 2008
3D90	Crystal structure of the human progesterone receptor ligand-binding domain bound to levonorgestrel 分子名称: 13-BETA-ETHYL-17-ALPHA-ETHYNYL-17-BETA-HYDROXYGON-4-EN-3-ONE, Progesterone receptor 著者 Petit-Topin, I, Turque, N, Ulman, A, Gainer, E, Rafestin-Oblin, M.E, Fagart, J. 登録日 2008-05-26 公開日 2009-05-26 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.26 Å) 主引用文献 Met909 plays a key role in the activation of the progesterone receptor and also in the high potency of 13-ethyl progestins Mol.Pharmacol., 75, 2009
2G5O	Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide 分子名称: (9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL, Estrogen receptor, Nuclear receptor coactivator 2 著者 Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. 登録日 2006-02-23 公開日 2007-03-06 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Human estrogen receptor alpha ligand-binding domain in complex with 2-(but-1-enyl)-17beta-estradiol and a glucocorticoid receptor interacting protein 1 NR BOX II Peptide To be Published
3DPE	Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor 分子名称: CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, Neutrophil collagenase, ... 著者 Pochetti, G, Montanari, R, Mazza, F. 登録日 2008-07-08 公開日 2009-03-03 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8) J.Med.Chem., 52, 2009
2H5S	SA2-13 penam sulfone complexed to wt SHV-1 beta-lactamase 分子名称: (3R)-4-[(4-CARBOXYBUTANOYL)OXY]-N-[(1E)-3-OXOPROP-1-EN-1-YL]-3-SULFINO-D-VALINE, CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE, SHV-1 beta-lactamase 著者 van den Akker, F, Padayatti, P.S. 登録日 2006-05-27 公開日 2006-10-17 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.28 Å) 主引用文献 Rational Design of a beta-Lactamase Inhibitor Achieved via Stabilization of the trans-Enamine Intermediate: 1.28 A Crystal Structure of wt SHV-1 Complex with a Penam Sulfone. J.Am.Chem.Soc., 128, 2006
3AU1	Crystal structure of mouse CD1d in complex with ganglioside GD3 分子名称: (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... 著者 Roisman, L.C, Rossjohn, J. 登録日 2011-01-28 公開日 2011-10-12 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 A molecular basis for NKT cell recognition of CD1d-self-antigen Immunity, 34, 2011
3DPF	Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor 分子名称: ACETOHYDROXAMIC ACID, CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, ... 著者 Pochetti, G, Montanari, R, Mazza, F. 登録日 2008-07-08 公開日 2009-03-03 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8) J.Med.Chem., 52, 2009
2FAI	Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-2M and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide 分子名称: 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2 著者 Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. 登録日 2005-12-07 公開日 2006-05-09 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Identification of ligands with bicyclic scaffolds provides insights into mechanisms of estrogen receptor subtype selectivity. J.Biol.Chem., 281, 2006
2H7J	Crystal Structure of Cathepsin S in complex with a Nonpeptidic Inhibitor. 分子名称: 2,5,8,11,14,17-HEXAOXANONADECAN-19-OL, Cathepsin S, N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE 著者 Patterson, A.W, Wood, W.J, Hornsby, M, Lesley, S, Spraggon, G, Ellman, J.A. 登録日 2006-06-02 公開日 2006-10-24 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Identification of selective, nonpeptidic nitrile inhibitors of cathepsin s using the substrate activity screening method. J.Med.Chem., 49, 2006
2G44	Human Estrogen Receptor Alpha Ligand-Binding Domain In Complex With OBCP-1M-G and A Glucocorticoid Receptor Interacting Protein 1 NR Box II Peptide 分子名称: 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL, Estrogen receptor, Nuclear receptor coactivator 2 著者 Rajan, S.S, Hsieh, R.W, Sharma, S.K, Greene, G.L. 登録日 2006-02-21 公開日 2007-01-09 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2.65 Å) 主引用文献 Discovery and characterization of novel estrogen receptor agonist ligands and development of biochips for nuclear receptor drug discovery Thesis, 2006
3BLO	TGT mutant in complex with queuine 分子名称: 2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, GLYCEROL, Queuine tRNA-ribosyltransferase, ... 著者 Tidten, N, Heine, A, Reuter, K, Klebe, G. 登録日 2007-12-11 公開日 2008-12-16 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Investigation of Specificity Determinants in Bacterial tRNA-Guanine Transglycosylase Reveals Queuine, the Substrate of Its Eucaryotic Counterpart, as Inhibitor Plos One, 8, 2013
2F3E	Crystal Structure of the Bace complex with AXQ093, a macrocyclic inhibitor 分子名称: Beta-secretase 1, {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1 -BUTYLCARBAMOYL-2-METHYL-PROPYLCARB AMOYL)-1-HYDROXY-BUTYL]-6-METHYL-5, 8-DIOXO-1,11-DITHIA-4,7-DIAZA-CYCLO PENTADEC-13-EN-9-YL}-CARBAMIC ACID TERT-BUTYL ESTER 著者 Rondeau, J.-M. 登録日 2005-11-21 公開日 2006-09-05 最終更新日 2017-10-18 実験手法 X-RAY DIFFRACTION (2.11 Å) 主引用文献 Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE). J.Med.Chem., 49, 2006
2FLH	Crystal structure of cytokinin-specific binding protein from mung bean in complex with cytokinin 分子名称: (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, SODIUM ION, cytokinin-specific binding protein 著者 Pasternak, O, Bujacz, G.D, Sikorski, M.M, Jaskolski, M. 登録日 2006-01-06 公開日 2006-11-21 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (1.2 Å) 主引用文献 Crystal Structure of Vigna radiata Cytokinin-Specific Binding Protein in Complex with Zeatin. Plant Cell, 18, 2006
2EW5	Structure of Helicobacter Pylori peptide deformylase in complex with inhibitor 分子名称: 4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE, COBALT (II) ION, peptide deformylase 著者 Cai, J. 登録日 2005-11-02 公開日 2006-10-24 最終更新日 2023-10-25 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Peptide deformylase is a potential target for anti-Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation Protein Sci., 15, 2006
3DR1	Side-chain fluorine atoms of non-steroidal vitamin D3 analogs stabilize helix 12 of vitamin D receptor 分子名称: (1R,3R)-5-[(2E)-3-{(1S,3R)-2,2,3-trimethyl-3-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-3-yn-1-yl]cyclopentyl}prop-2-en-1-ylidene]cyclohexane-1,3-diol, MAGNESIUM ION, SRC-1 (LXXLL motif) from Nuclear receptor coactivator 1, ... 著者 Sato, Y, Rochel, N, Moras, D. 登録日 2008-07-10 公開日 2009-06-16 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Superagonistic fluorinated vitamin D3 analogs stabilize helix 12 of the vitamin D receptor. Chem.Biol., 15, 2008
2G20	Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring 分子名称: N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin 著者 Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. 登録日 2006-02-15 公開日 2006-06-20 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Ketopiperazine-based renin inhibitors: optimization of the Bioorg.Med.Chem.Lett., 16, 2006
3ADX	Human PPARgamma ligand-binding domain in complex with indomethacin and nitro-233 分子名称: 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid, INDOMETHACIN, Peroxisome proliferator-activated receptor gamma 著者 Waku, T, Shiraki, T, Oyama, T, Morikawa, K. 登録日 2010-01-29 公開日 2010-12-22 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.95 Å) 主引用文献 The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites Embo J., 29, 2010
2HKA	Crystal structure of bovine NPC2 and cholesterol sulfate complex 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, CHOLEST-5-EN-3-YL HYDROGEN SULFATE, ... 著者 Xu, S, Gu, L, Benoff, B, Stock, A.M. 登録日 2006-07-03 公開日 2007-06-26 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.81 Å) 主引用文献 Structural Basis of Sterol Binding by NPC2, a Lysosomal Protein Deficient in Niemann-Pick Type C2 Disease J.Biol.Chem., 282, 2007
3ACX	Crystal structure of the C(30) carotenoid dehydrosqualene synthase from Staphylococcus aureus complexed with BPH-673 分子名称: Dehydrosqualene synthase, N-(1-methylethyl)-3-[(3-prop-2-en-1-ylbiphenyl-4-yl)oxy]propan-1-amine 著者 Liu, C.I, Jeng, W.Y, Wang, A.H.J, Oldfield, E. 登録日 2010-01-13 公開日 2010-11-24 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (1.31 Å) 主引用文献 Mechanism of action and inhibition of dehydrosqualene synthase Proc.Natl.Acad.Sci.USA, 107, 2010
2EXM	Human CDK2 in complex with isopentenyladenine 分子名称: Cell division protein kinase 2, N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE 著者 Schulze-Gahmen, U. 登録日 2005-11-08 公開日 2005-12-27 最終更新日 2024-02-14 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Multiple modes of ligand recognition: crystal structures of cyclin-dependent protein kinase 2 in complex with ATP and two inhibitors, olomoucine and isopentenyladenine. Proteins, 22, 1995
3EGW	The crystal structure of the NarGHI mutant NarH - C16A 分子名称: (1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE, 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,8A,9-TETRAHYDRO-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-4-ONE GUANOSINE DINUCLEOTIDE, ... 著者 Bertero, M.G, Rothery, R.A, Weiner, J.H, Strynadka, N.C.J. 登録日 2008-09-11 公開日 2010-03-02 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 When width is more important than height: Barriers to electron transfer in E.coli nitrate reductase To be Published
2E3Q	Crystal structure of CERT START domain in complex with C18-ceramide (P212121) 分子名称: DIMETHYL SULFOXIDE, Lipid-transfer protein CERT, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE 著者 Kudo, N, Kumagai, K, Wakatsuki, S, Nishijima, M, Hanada, K, Kato, R. 登録日 2006-11-28 公開日 2007-12-18 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (2.08 Å) 主引用文献 Structural basis for specific lipid recognition by CERT responsible for nonvesicular trafficking of ceramide. Proc.Natl.Acad.Sci.Usa, 105, 2008
3E2M	LFA-1 I domain bound to inhibitors 分子名称: Integrin alpha-L, cis-4-{[2-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)phenoxy]methyl}cyclohexanecarboxylic acid 著者 Silvian, L.F. 登録日 2008-08-05 公開日 2008-08-19 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Structure-activity relationship of ortho- and meta-phenol based LFA-1 ICAM inhibitors Bioorg.Med.Chem.Lett., 18, 2008
2D2C	Crystal Structure Of Cytochrome B6F Complex with DBMIB From M. Laminosus 分子名称: (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE, Apocytochrome f, ... 著者 Yan, J, Kurisu, G, Cramer, W.A. 登録日 2005-09-07 公開日 2005-12-13 最終更新日 2014-02-26 実験手法 X-RAY DIFFRACTION (3.8 Å) 主引用文献 Intraprotein transfer of the quinone analogue inhibitor 2,5-dibromo-3-methyl-6-isopropyl-p-benzoquinone in the cytochrome b6f complex Proc.Natl.Acad.Sci.USA, 103, 2006

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