6TLD
 
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with a triazole hydroxamate inhibitor 2 | | 分子名称: | DIMETHYLFORMAMIDE, GLYCEROL, Histone deacetylase, ... | | 著者 | Shaik, T.B, Romier, C. | | 登録日 | 2019-12-02 | | 公開日 | 2019-12-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Structure-Based Design, Synthesis, and Biological Evaluation of Triazole-Based smHDAC8 Inhibitors.
Chemmedchem, 15, 2020
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2XAJ
 | | Crystal structure of LSD1-CoREST in complex with (-)-trans-2- phenylcyclopropyl-1-amine | | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, LYSINE-SPECIFIC HISTONE DEMETHYLASE 1, PHENYLETHYLENECARBOXYLIC ACID, ... | | 著者 | Binda, C, Valente, S, Romanenghi, M, Pilotto, S, Cirilli, R, Karytinos, A, Ciossani, G, Botrugno, O.A, Forneris, F, Tardugno, M, Edmondson, D.E, Minucci, S, Mattevi, A, Mai, A. | | 登録日 | 2010-03-31 | | 公開日 | 2010-05-05 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | | 主引用文献 | Biochemical, Structural, and Biological Evaluation of Tranylcypromine Derivatives as Inhibitors of Histone Demethylases Lsd1 and Lsd2.
J.Am.Chem.Soc., 132, 2010
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3RUK
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3FQV
 | | Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine | | 分子名称: | 5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase | | 著者 | Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N. | | 登録日 | 2009-01-07 | | 公開日 | 2009-03-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
J.Mol.Biol., 387, 2009
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3FRD
 | | S. aureus DHFR complexed with NADPH and folate | | 分子名称: | DIHYDROFOLIC ACID, Dihydrofolate reductase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Oefner, C, Dale-Glenn, E. | | 登録日 | 2009-01-08 | | 公開日 | 2010-01-12 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity
J.Antimicrob.Chemother., 63, 2009
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6TOI
 | | Crystal structure of human BCL6 BTB domain in complex with compound 11f | | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(3~{R})-3-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | 著者 | Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2019-12-11 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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6TOO
 | | Crystal structure of human BCL6 BTB domain in complex with compound 11a | | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-3-[(2~{S})-2-oxidanylbutyl]-2-oxidanylidene-benzimidazol-5-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | 著者 | Collie, G.W, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2019-12-11 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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2XDQ
 | | Dark Operative Protochlorophyllide Oxidoreductase (ChlN-ChlB)2 Complex | | 分子名称: | 1-METHYLGUANIDINE, IRON/SULFUR CLUSTER, LIGHT-INDEPENDENT PROTOCHLOROPHYLLIDE REDUCTASE SUBUNIT B, ... | | 著者 | Broecker, M.J, Schomburg, S, Heinz, D.W, Jahn, D, Schubert, W.-D, Moser, J. | | 登録日 | 2010-05-06 | | 公開日 | 2010-06-16 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal Structure of the Nitrogenase-Like Dark Operative Protochlorophyllide Oxidoreductase Catalytic Complex (Chln/Chlb)2.
J.Biol.Chem., 285, 2010
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6HQY
 | | Crystal structure of Schistosoma mansoni HDAC8 complexed with PCI-34051 | | 分子名称: | 1-[(4-methoxyphenyl)methyl]-~{N}-oxidanyl-indole-6-carboxamide, GLYCEROL, Histone deacetylase, ... | | 著者 | Marek, M, Shaik, T.B, Romier, C. | | 登録日 | 2018-09-25 | | 公開日 | 2018-10-31 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.501 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
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6HRW
 | | EthR2 in complex with compound 1 (BDM14272) | | 分子名称: | (1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one, Probable transcriptional regulatory protein | | 著者 | Wintjens, R, Wohlkonig, A, Tanina, A. | | 登録日 | 2018-09-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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6HS2
 | | EthR2 in complex with compound 31 (BDM76150) | | 分子名称: | (1~{S},5~{R})-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-one, Probable transcriptional regulatory protein | | 著者 | Wintjens, R, Wohlkonig, A, Tanina, A. | | 登録日 | 2018-09-28 | | 公開日 | 2019-02-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | A fragment-based approach towards the discovery of N-substituted tropinones as inhibitors of Mycobacterium tuberculosis transcriptional regulator EthR2.
Eur J Med Chem, 167, 2019
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3FVM
 | | Crystal structure of Steptococcus suis mannonate dehydratase with metal Mn++ | | 分子名称: | MANGANESE (II) ION, Mannonate dehydratase | | 著者 | Peng, H, Zhang, Q.J, Gao, F, Liu, Y, Gao, F.G. | | 登録日 | 2009-01-16 | | 公開日 | 2009-09-01 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Crystal structures of Streptococcus suis mannonate dehydratase (ManD) and its complex with substrate: genetic and biochemical evidence for a catalytic mechanism
J.Bacteriol., 191, 2009
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6TT0
 | | Crystal structure of a potent and reversible dual binding site Acetylcholinesterase chiral inhibitor | | 分子名称: | (1~{R},3~{S})-~{N}-(6,7-dimethoxy-2-oxidanylidene-chromen-3-yl)-3-[(phenylmethyl)amino]cyclohexane-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase | | 著者 | de la Mora, E, Mangiatordi, G.F, Belviso, B.D, Caliandro, R, Colletier, J.P, Catto, M. | | 登録日 | 2019-12-22 | | 公開日 | 2020-06-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.80003023 Å) | | 主引用文献 | Chiral Separation, X-ray Structure, and Biological Evaluation of a Potent and Reversible Dual Binding Site AChE Inhibitor.
Acs Med.Chem.Lett., 11, 2020
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6TOF
 | | Crystal structure of human BCL6 BTB domain in complex with compound 4 | | 分子名称: | 1,2-ETHANEDIOL, 2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | | 著者 | Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2019-12-11 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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6TOK
 | | Crystal structure of human BCL6 BTB domain in complex with compound 23d | | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2019-12-11 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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2XBA
 | | Structure of Human Anaplastic Lymphoma Kinase in complex with PHA- E429 | | 分子名称: | 5-[(2R)-2-hydroxy-2-phenylacetyl]-3-({[4-(4-methylpiperazin-1-yl)phenyl]carbonyl}amino)-1,6-dihydropyrrolo[3,4-c]pyrazol-5-ium, ALK TYROSINE KINASE RECEPTOR | | 著者 | Bossi, R.T, Saccardo, M.B, Ardini, E, Menichincheri, M, Rusconi, L, Magnaghi, P, Orsini, P, Fogliatto, G, Bertrand, J.A. | | 登録日 | 2010-04-08 | | 公開日 | 2010-07-28 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Crystal Structures of Anaplastic Lymphoma Kinase in Complex with ATP Competitive Inhibitors.
Biochemistry, 49, 2010
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6TON
 | | Crystal structure of human BCL6 BTB domain in complex with compound 25b | | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | | 登録日 | 2019-12-11 | | 公開日 | 2020-04-22 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders.
J.Med.Chem., 63, 2020
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3FQC
 | | Staphylococcus aureus dihydrofolate reductase complexed with NADPH and 2,4-diamino-5-[3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]-6-methylpyrimidine (UCP115A) | | 分子名称: | 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, Trimethoprim-sensitive dihydrofolate reductase | | 著者 | Anderson, A.C, Frey, K.M, Liu, J, Lombardo, M.N. | | 登録日 | 2009-01-07 | | 公開日 | 2009-03-24 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Crystal structures of wild-type and mutant methicillin-resistant Staphylococcus aureus dihydrofolate reductase reveal an alternate conformation of NADPH that may be linked to trimethoprim resistance.
J.Mol.Biol., 387, 2009
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3S36
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3FQE
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6SUK
 | | Crystal structure of Neprilysin in complex with Omapatrilat. | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Cozier, G.E, Acharya, K.R, Sharma, U. | | 登録日 | 2019-09-15 | | 公開日 | 2020-05-13 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Molecular Basis for Omapatrilat and Sampatrilat Binding to Neprilysin-Implications for Dual Inhibitor Design with Angiotensin-Converting Enzyme.
J.Med.Chem., 63, 2020
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3FRA
 | | Staphylococcus aureus F98Y DHFR complexed with iclaprim | | 分子名称: | 5-{[(2S)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine, Dihydrofolate reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | 著者 | Oefner, C, Dale-Glenn, E. | | 登録日 | 2009-01-08 | | 公開日 | 2010-01-12 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Increased hydrophobic interactions of iclaprim with Staphylococcus aureus dihydrofolate reductase are responsible for the increase in affinity and antibacterial activity
J.Antimicrob.Chemother., 63, 2009
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6SJ5
 | | Crystal structure of the uL14-RsfS complex from Staphylococcus aureus | | 分子名称: | 50S ribosomal protein L14, ACETIC ACID, PHOSPHATE ION, ... | | 著者 | Fatkhullin, B, Gabdulkhakov, A, Yusupova, G, Yusupov, M. | | 登録日 | 2019-08-12 | | 公開日 | 2020-04-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.26686549 Å) | | 主引用文献 | Mechanism of ribosome shutdown by RsfS in Staphylococcus aureus revealed by integrative structural biology approach.
Nat Commun, 11, 2020
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6HCW
 | | Crystal Structure of Lysyl-tRNA Synthetase from Cryptosporidium parvum complexed with L-lysine and a difluoro cyclohexyl chromone ligand | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, LYSINE, Lysine--tRNA ligase, ... | | 著者 | Robinson, D.A, Baragana, B, Norcross, N, Forte, B, Walpole, C, Gilbert, I.H. | | 登録日 | 2018-08-16 | | 公開日 | 2019-04-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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2VJZ
 | | Crystal structure form ultalente insulin microcrystals | | 分子名称: | CHLORIDE ION, INSULIN A CHAIN, INSULIN B CHAIN, ... | | 著者 | Wagner, A, Diez, J, Schulze-Briese, C, Schluckebier, G. | | 登録日 | 2007-12-14 | | 公開日 | 2008-09-16 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Crystal Structure of Ultralente-A Microcrystalline Insulin Suspension.
Proteins, 74, 2009
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