PDB: 160395 件ウェブページステータス検索Chemie searchBIRD

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9BK2	Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form) 分子名称: (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, DIMETHYL SULFOXIDE, L-lactate dehydrogenase A chain, ... 著者 Lovell, S, Cooper, A, Battaile, K.P, Sharma, H, Seattle Structural Genomics Center for Infectious Disease (SSGCID) 登録日 2024-04-26 公開日 2024-07-10 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
9BK3	Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (R-enantiomer, orthorhombic P form) 分子名称: (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid, CHLORIDE ION, L-lactate dehydrogenase A chain, ... 著者 Lovell, S, Cooper, A, Battaile, K.P, Sharma, H. 登録日 2024-04-26 公開日 2024-07-10 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Synthesis and biological characterization of an orally bioavailable lactate dehydrogenase-A inhibitor against pancreatic cancer. Eur.J.Med.Chem., 275, 2024
3UHM	UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase in complex with inhibitor 分子名称: (2R)-N-hydroxy-2-methyl-2-(methylsulfonyl)-4-(2-oxo-4-phenylpyridin-1(2H)-yl)butanamide, 1,2-ETHANEDIOL, GUANIDINE, ... 著者 Montgomery, J, Liu, S. 登録日 2011-11-03 公開日 2012-02-01 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.26 Å) 主引用文献 Pyridone methylsulfone hydroxamate LpxC inhibitors for the treatment of serious gram-negative infections. J.Med.Chem., 55, 2012
3UWK	Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation 分子名称: 1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one, MAGNESIUM ION, Thymidylate kinase 著者 Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. 登録日 2011-12-02 公開日 2012-02-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.91 Å) 主引用文献 Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation. J.Med.Chem., 55, 2012
3UWO	Structure Guided Development of Novel Thymidine Mimetics targeting Pseudomonas aeruginosa Thymidylate Kinase: from Hit to Lead Generation 分子名称: 3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide, Thymidylate kinase 著者 Choi, J.Y, Plummer, M.S, Starr, J, Desbonnet, C.R, Soutter, H.H, Chang, J, Miller, J.R, Dillman, K, Miller, A.A, Roush, W.R. 登録日 2011-12-02 公開日 2012-02-01 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Structure guided development of novel thymidine mimetics targeting Pseudomonas aeruginosa thymidylate kinase: from hit to lead generation. J.Med.Chem., 55, 2012
3UPJ	HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 PROTEASE MUTANT WITH LYS 57 REPLACED BY LEU (K57L) COMPLEX WITH U096333 [4-HYDROXY-3-[1-(PHENYL)PROPYL]-7-METHOXYCOUMARIN] 分子名称: 4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROPYL)-CHROMEN-2-ONE, HIV-2 PROTEASE 著者 Watenpaugh, K.D, Mulichak, A.M, Janakiraman, M.N. 登録日 1996-03-04 公開日 1996-10-14 最終更新日 2024-04-03 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors. J.Med.Chem., 38, 1995
3D14	Crystal structure of mouse Aurora A (Asn186->Gly, Lys240->Arg, Met302->Leu) in complex with 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)-ethyl]- thiazol-2-yl}-3-(3-trifluoromethyl-phenyl)-urea 分子名称: 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea, serine/threonine kinase 6 著者 Elling, R.A, Baskaran, S, Allen, D.A, Oslob, J.D, Romanowski, M.J. 登録日 2008-05-04 公開日 2008-08-26 最終更新日 2023-08-30 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Discovery of a potent and selective aurora kinase inhibitor. Bioorg.Med.Chem.Lett., 18, 2008
8X6R	KRasG12C in complex with inhibitor 分子名称: 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... 著者 Amano, Y, Tateishi, Y. 登録日 2023-11-21 公開日 2024-01-17 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Discovery of ASP6918, a KRAS G12C inhibitor: Synthesis and structure-activity relationships of 1-{2,7-diazaspiro[3.5]non-2-yl}prop-2-en-1-one derivatives as covalent inhibitors with good potency and oral activity for the treatment of solid tumors. Bioorg.Med.Chem., 98, 2023
3CEN	Factor XA in complex with the inhibitor N-(2-(((5-chloro-2-pyridinyl) amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide 分子名称: COAGULATION FACTOR X, HEAVY CHAIN, LIGHT CHAIN, ... 著者 Chang, C.-H. 登録日 2008-02-29 公開日 2008-05-20 最終更新日 2011-07-13 実験手法 X-RAY DIFFRACTION (1.6 Å) 主引用文献 Structure-Activity Relationships of Anthranilamide-Based Factor Xa Inhibitors Containing Piperidinone and Pyridinone P4 Moieties Bioorg.Med.Chem.Lett., 18, 2008
6KP7	Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12154 分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 2-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]ethanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... 著者 Vanichtanankul, J, Vitsupakorn, D. 登録日 2019-08-14 公開日 2019-12-04 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.97 Å) 主引用文献 6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum. Bioorg.Med.Chem., 27, 2019
6KP2	Quadruple mutant plasmodium falciparum dihydrofolate reductase complexed with B10042 分子名称: 5-(3-chlorophenyl)-6-(3-phenoxypropyl)pyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, GLYCEROL, ... 著者 Vanichtanankul, J, Vitsupakorn, D. 登録日 2019-08-14 公開日 2019-12-04 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.973 Å) 主引用文献 6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum. Bioorg.Med.Chem., 27, 2019
6L1Z	Crystal structure of CK2a1 with hematein 分子名称: (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein Kinase 2 subunit alpha 著者 Tsuyuguchi, M, Kinoshita, T. 登録日 2019-10-02 公開日 2020-02-26 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.90820944 Å) 主引用文献 Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
6KOT	Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12128 and NADPH 分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]methoxy]phenoxy]butanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... 著者 Vanichtanankul, J, Vitsupakorn, D. 登録日 2019-08-13 公開日 2019-12-04 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.149 Å) 主引用文献 6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum. Bioorg.Med.Chem., 27, 2019
6KR5	Crystal structure of O-Acetyl Serine Sulfhydrylase isoform 3 from Entamoeba histolytica 分子名称: Cysteine synthase 3, PYRIDOXAL-5'-PHOSPHATE 著者 Dharavath, S, Gourinath, S. 登録日 2019-08-21 公開日 2020-09-09 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (1.544 Å) 主引用文献 Crystal structure of O-Acetylserine sulfhydralase (OASS) isoform 3 from Entamoeba histolytica: Pharmacophore-based virtual screening and validation of novel inhibitors. Eur.J.Med.Chem., 192, 2020
6L21	Crystal structure of CK2a1 H160A with hematein 分子名称: (6aR)-3,4,6a,10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one, Casein kinase II subunit alpha 著者 Tsuyuguchi, M, Kinoshita, T. 登録日 2019-10-02 公開日 2020-02-26 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.05451775 Å) 主引用文献 Structural insights for producing CK2 alpha 1-specific inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
6LEV	Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 46 and NADPH 分子名称: 2-[[4,6-bis(azanyl)-2,2-dimethyl-1,3,5-triazin-1-yl]oxy]-N-(4-chlorophenyl)ethanamide, Bifunctional dihydrofolate reductase-thymidylate synthase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... 著者 Vanichtanankul, J, Vitsupakorn, D. 登録日 2019-11-27 公開日 2020-12-02 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.644 Å) 主引用文献 Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities. Eur.J.Med.Chem., 195, 2020
6KPR	Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with B12155 inhibitor 分子名称: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 4-[3-[3-[2,6-bis(azanyl)-5-(3-chlorophenyl)pyrimidin-4-yl]propoxy]phenoxy]butanoic acid, Bifunctional dihydrofolate reductase-thymidylate synthase, ... 著者 Vanichtanankul, J, Vitsupakorn, D. 登録日 2019-08-15 公開日 2019-12-04 最終更新日 2023-11-22 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 6-Hydrophobic aromatic substituent pyrimethamine analogues as potential antimalarials for pyrimethamine-resistant Plasmodium falciparum. Bioorg.Med.Chem., 27, 2019
8YVP	canine immunoproteasome 20S subunit in complex with compound 1 分子名称: Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... 著者 Kashima, A, Arai, Y. 登録日 2024-03-29 公開日 2024-07-31 実験手法 ELECTRON MICROSCOPY (2.5 Å) 主引用文献 Optimization of alpha-amido boronic acids via cryo-electron microscopy analysis: Discovery of a novel highly selective immunoproteasome subunit LMP7 ( beta 5i)/LMP2 ( beta 1i) dual inhibitor. Bioorg.Med.Chem., 109, 2024
8YPK	mouse proteasome 20S subunit in complex with compound 1 分子名称: Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... 著者 Kashima, A, Arai, Y. 登録日 2024-03-17 公開日 2024-07-31 実験手法 ELECTRON MICROSCOPY (2.7 Å) 主引用文献 Optimization of alpha-amido boronic acids via cryo-electron microscopy analysis: Discovery of a novel highly selective immunoproteasome subunit LMP7 ( beta 5i)/LMP2 ( beta 1i) dual inhibitor. Bioorg.Med.Chem., 109, 2024
4OI7	RAGE recognizes nucleic acids and promotes inflammatory responses to DNA 分子名称: 1,2-ETHANEDIOL, 5'-D(*CP*AP*CP*GP*TP*TP*CP*GP*TP*AP*GP*CP*AP*TP*CP*GP*TP*TP*GP*CP*AP*G)-3', 5'-D(*CP*TP*GP*CP*AP*AP*CP*GP*AP*TP*GP*CP*TP*AP*CP*GP*AP*AP*CP*GP*TP*G)-3', ... 著者 Jin, T, Jiang, J, Xiao, T. 登録日 2014-01-19 公開日 2014-04-30 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (3.104 Å) 主引用文献 RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA. J.Exp.Med., 210, 2013
4O97	Crystal structure of matriptase in complex with inhibitor 分子名称: N-(trans-4-aminocyclohexyl)-3,5-bis[(3-carbamimidoylbenzyl)oxy]benzamide, Peptide CGLR, Suppressor of tumorigenicity 14 protein 著者 Rao, K.N, Chandra, B.R, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S, Subramanya, H.S. 登録日 2014-01-02 公開日 2014-05-28 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Structure-guided discovery of 1,3,5 tri-substituted benzenes as potent and selective matriptase inhibitors exhibiting in vivo antitumor efficacy. Bioorg.Med.Chem., 22, 2014
4O9V	Crystal structure of matriptase in complex with inhibitor 分子名称: N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide, Peptide CGLR, Suppressor of tumorigenicity 14 protein 著者 Rao, K.N, Chandra, B.R, Ashok, K.N, Chakshusmathi, G, Ramesh, K.S, Subramanya, H.S. 登録日 2014-01-03 公開日 2014-05-28 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Structure-guided discovery of 1,3,5 tri-substituted benzenes as potent and selective matriptase inhibitors exhibiting in vivo antitumor efficacy. Bioorg.Med.Chem., 22, 2014
4OI8	RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA. 分子名称: 5'-D(*CP*CP*AP*TP*GP*AP*CP*TP*GP*TP*AP*GP*GP*AP*AP*AP*CP*TP*CP*TP*AP*GP*A)-3', 5'-D(*CP*TP*CP*TP*AP*GP*AP*GP*TP*TP*TP*CP*CP*TP*AP*CP*AP*GP*TP*CP*AP*TP*G)-3', Advanced glycosylation end product-specific receptor 著者 Jin, T, Jiang, J, Xiao, T. 登録日 2014-01-19 公開日 2014-04-30 実験手法 X-RAY DIFFRACTION (3.101 Å) 主引用文献 RAGE is a nucleic acid receptor that promotes inflammatory responses to DNA. J.Exp.Med., 210, 2013
6WEP	Crystal structure of TS-DHFR from Cryptosporidium hominis with Apo-TS site 分子名称: Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE 著者 Czyzyk, D.J, Ruiz, V.G, Kumar, V.P, Jorgensen, W.L, Anderson, K.S. 登録日 2020-04-02 公開日 2020-06-17 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.79 Å) 主引用文献 Targeting the TS dimer interface in bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa: Virtual screening identifies novel TS allosteric inhibitor Bioorg.Med.Chem.Lett., 30, 2020
6WYT	Crystal structure of anti-Muscle Specific Kinase (MuSK) Fab, MuSK1B 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, MuSK1B heavy chain, ... 著者 Vieni, C, Ekiert, D. 登録日 2020-05-13 公開日 2020-07-29 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (1.75 Å) 主引用文献 Affinity maturation is required for pathogenic monovalent IgG4 autoantibody development in myasthenia gravis. J.Exp.Med., 217, 2020

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