5HR0
 
 | | Crystal structure of thioredoxin E101G mutant | | 分子名称: | COPPER (II) ION, Thioredoxin | | 著者 | Noguera, M.E, Vazquez, D.S, Howard, E.I, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J. | | 登録日 | 2016-01-22 | | 公開日 | 2017-02-22 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | | 主引用文献 | Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
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5NSD
 | | Co-crystal structure of NAMPT dimer with KPT-9274 | | 分子名称: | (~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide, GLYCEROL, Nicotinamide phosphoribosyltransferase, ... | | 著者 | Neggers, J.E, Kwanten, B, Dierckx, T, Noguchi, H, Voet, A, Vercruysse, T, Baloglu, E, Senapedis, W, Jacquemyn, M, Daelemans, D. | | 登録日 | 2017-04-26 | | 公開日 | 2018-02-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.046 Å) | | 主引用文献 | Target identification of small molecules using large-scale CRISPR-Cas mutagenesis scanning of essential genes.
Nat Commun, 9, 2018
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5HR3
 | | Crystal structure of thioredoxin N106A mutant | | 分子名称: | COPPER (II) ION, ETHANOL, SULFATE ION, ... | | 著者 | Noguera, M.E, Vazquez, D.S, Howard, E.I, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J. | | 登録日 | 2016-01-22 | | 公開日 | 2017-02-22 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.101 Å) | | 主引用文献 | Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
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6TJN
 | | Human transthyretin (TTR) complexed with (E)-3-(((4-hydroxybenzylidene)amino)oxy)propanoic acid | | 分子名称: | 3-[(~{E})-(4-hydroxyphenyl)methylideneamino]oxypropanoic acid, Transthyretin | | 著者 | Ciccone, L, Shepard, W, Nencetti, S, Orlandini, E, Rossello, A. | | 登録日 | 2019-11-26 | | 公開日 | 2020-12-16 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | | 主引用文献 | Monoaryl derivatives as transthyretin fibril formation inhibitors: Design, synthesis, biological evaluation and structural analysis.
Bioorg.Med.Chem., 28, 2020
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6G9P
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6OUL
 | | Cryo-EM structure of Escherichia coli RNAP polymerase bound to rpsTP2 promoter DNA | | 分子名称: | CHAPSO, DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, ... | | 著者 | Chen, J, Chiu, C.E, Campbell, E.A, Darst, S.A. | | 登録日 | 2019-05-04 | | 公開日 | 2020-02-26 | | 最終更新日 | 2024-03-20 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | E. coliTraR allosterically regulates transcription initiation by altering RNA polymerase conformation.
Elife, 8, 2019
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6TI9
 | | Human transthyretin (TTR) complexed with (E)-3-(((3,5-dibromo-2-hydroxybenzylidene)amino)oxy)propanoic acid. | | 分子名称: | 3-[(~{E})-[3,5-bis(bromanyl)-2-oxidanyl-phenyl]methylideneamino]oxypropanoic acid, GLYCEROL, S-1,2-PROPANEDIOL, ... | | 著者 | Ciccone, L, Nencetti, S, Orlandini, E, Rossello, A, Legrand, P, Shepard, W. | | 登録日 | 2019-11-22 | | 公開日 | 2020-10-21 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Monoaryl derivatives as transthyretin fibril formation inhibitors: Design, synthesis, biological evaluation and structural analysis.
Bioorg.Med.Chem., 28, 2020
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6UL5
 | | Crystal structure of HIV-1 reverse transcriptase (RT) in complex with 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile (24b), a non-nucleoside RT inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 4-[(4-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy}thieno[3,2-d]pyrimidin-2-yl)amino]-2-fluorobenzonitrile, MAGNESIUM ION, ... | | 著者 | Ruiz, F.X, Pilch, A, Arnold, E. | | 登録日 | 2019-10-06 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.23 Å) | | 主引用文献 | Discovery and Characterization of Fluorine-Substituted Diarylpyrimidine Derivatives as Novel HIV-1 NNRTIs with Highly Improved Resistance Profiles and Low Activity for the hERG Ion Channel.
J.Med.Chem., 63, 2020
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5A1Z
 | | Cryo-EM structure of Dengue virus serotype 2 strain PVP94-07 complexed with human antibody 2D22 Fab at 37 degrees C | | 分子名称: | ANTIGEN-BINDING FRAGMENT OF HUMAN ANTIBODY 2D22 - HEAVY CHAIN, ANTIGEN-BINDING FRAGMENT OF HUMAN ANTIBODY 2D22 - LIGHT CHAIN, ENVELOPE PROTEIN, ... | | 著者 | Fibriansah, G, Ibarra, K.D, Ng, T.S, Smith, S.A, Tan, J.L, Lim, X.N, Ooi, J.S.G, Kostyuchenko, V.A, Wang, J, de Silva, A.M, Harris, E, Crowe Jr, J.E, Lok, S.M. | | 登録日 | 2015-05-06 | | 公開日 | 2015-07-15 | | 最終更新日 | 2024-05-08 | | 実験手法 | ELECTRON MICROSCOPY (6.9 Å) | | 主引用文献 | Cryo-EM structure of an antibody that neutralizes dengue virus type 2 by locking E protein dimers.
Science, 349, 2015
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5XMX
 | | Co-crystal structure of Inhibitor compound in complex with human PPARdelta LBD | | 分子名称: | (E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid, Peroxisome proliferator-activated receptor delta | | 著者 | Lakshminarasimhan, A, Rani, S.T, Senaiar, R.S, Krishnamurthy, N. | | 登録日 | 2017-05-16 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Novel highly selective peroxisome proliferator-activated receptor delta (PPAR delta) modulators with pharmacokinetic properties suitable for once-daily oral dosing.
Bioorg. Med. Chem. Lett., 27, 2017
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4Y4N
 | | Thiazole synthase Thi4 from Methanococcus igneus | | 分子名称: | 2-[(E)-[(4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-3-oxidanylidene-pentan-2-ylidene]amino]ethanoic acid, FE (II) ION, Putative ribose 1,5-bisphosphate isomerase | | 著者 | Zhang, X, Ealick, S.E. | | 登録日 | 2015-02-10 | | 公開日 | 2016-03-09 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Structural Basis for Iron-Mediated Sulfur Transfer in Archael and Yeast Thiazole Synthases.
Biochemistry, 55, 2016
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4FXE
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5HR2
 | | Crystal structure of thioredoxin L94A mutant | | 分子名称: | COPPER (II) ION, Thioredoxin | | 著者 | Noguera, M.E, Vazquez, D.S, Howard, E.I, Cousido-Siah, A, Mitschler, A, Podjarny, A, Santos, J. | | 登録日 | 2016-01-22 | | 公開日 | 2017-02-22 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Structural variability of E. coli thioredoxin captured in the crystal structures of single-point mutants.
Sci Rep, 7, 2017
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2VUB
 | | CCDB, A TOPOISOMERASE POISON FROM E. COLI | | 分子名称: | CCDB, CHLORIDE ION | | 著者 | Loris, R, Dao-Thi, M.-H, Bahasi, E.M, Van Melderen, L, Poortmans, F, Liddington, R, Couturier, M, Wyns, L. | | 登録日 | 1998-04-21 | | 公開日 | 1998-06-17 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Crystal structure of CcdB, a topoisomerase poison from E. coli.
J.Mol.Biol., 285, 1999
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5AAV
 | | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | | 分子名称: | (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID, ESTROGEN RECEPTOR | | 著者 | Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z. | | 登録日 | 2015-07-29 | | 公開日 | 2015-10-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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5AAU
 | | Optimization of a novel binding motif to to (E)-3-(3,5-difluoro-4-((1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-2,3,4,9-tetrahydro-1H- pyrido(3,4-b)indol-1-yl)phenyl)acrylic acid (AZD9496), a potent and orally bioavailable selective estrogen receptor downregulator and antagonist | | 分子名称: | 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid, ESTROGEN RECEPTOR | | 著者 | Norman, R.A, Bradbury, R.H, de Almeida, C, Andrews, D.M, Ballard, P, Buttar, D, Callis, R.J, Currie, G.S, Curwen, J.O, Davies, C.D, de Savi, C, Donald, C.S, Feron, L.J.L, Glossop, S.C, Hayter, B.R, Karoutchi, G, Lamont, S.G, MacFaul, P, Moss, T, Pearson, S.E, Rabow, A.A, Tonge, M, Walker, G.E, Weir, H.M, Wilson, Z. | | 登録日 | 2015-07-28 | | 公開日 | 2015-10-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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6PNR
 | | A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ | | 分子名称: | Alpha-glucosidase, SULFATE ION, [(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid | | 著者 | Jarva, M.A, Lingford, J.P, John, A, Goddard-Borger, E.D. | | 登録日 | 2019-07-03 | | 公開日 | 2020-07-08 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ
To Be Published
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7MT6
 | | Crystal structure of tryptophan synthase in complex with F9, Cs+, benzimidazole, pH7.8 - alpha aminoacrylate form - E(A-A)(BZI) | | 分子名称: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, BENZIMIDAZOLE, ... | | 著者 | Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J. | | 登録日 | 2021-05-12 | | 公開日 | 2021-12-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7MT4
 | | Crystal structure of tryptophan Synthase in complex with F9, NH4+, pH7.8 - alpha aminoacrylate form - E(A-A) | | 分子名称: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, AMMONIUM ION, ... | | 著者 | Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J. | | 登録日 | 2021-05-12 | | 公開日 | 2021-12-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7MT5
 | | Crystal structure of tryptophan synthase in complex with F9, Cs+, pH7.8 - alpha aminoacrylate form - E(A-A) | | 分子名称: | 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, 2-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}prop-2-enoic acid, CESIUM ION, ... | | 著者 | Drago, V, Hilario, E, Dunn, M.F, Mueser, T.C, Mueller, L.J. | | 登録日 | 2021-05-12 | | 公開日 | 2021-12-29 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Imaging active site chemistry and protonation states: NMR crystallography of the tryptophan synthase alpha-aminoacrylate intermediate.
Proc.Natl.Acad.Sci.USA, 119, 2022
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4HJT
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1ZMR
 | | Crystal Structure of the E. coli Phosphoglycerate Kinase | | 分子名称: | CALCIUM ION, Phosphoglycerate kinase | | 著者 | Marqusee, S. | | 登録日 | 2005-05-10 | | 公開日 | 2006-05-02 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Comparison of proteolytic susceptibility in phosphoglycerate kinases from yeast and E. coli: modulation of conformational ensembles without altering structure or stability.
J.Mol.Biol., 368, 2007
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4FXI
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6EZE
 | | The open conformation of E.coli Elongation Factor Tu in complex with GDPNP. | | 分子名称: | DI(HYDROXYETHYL)ETHER, Elongation factor Tu 2, GLYCEROL, ... | | 著者 | Johansen, J.S, Blaise, M, Thirup, S.S. | | 登録日 | 2017-11-15 | | 公開日 | 2018-08-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.47 Å) | | 主引用文献 | E. coli elongation factor Tu bound to a GTP analogue displays an open conformation equivalent to the GDP-bound form.
Nucleic Acids Res., 46, 2018
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6G9S
 | | Structural basis for the inhibition of E. coli PBP2 | | 分子名称: | (3~{R},6~{S})-6-(aminomethyl)-4-(1,3-oxazol-5-yl)-3-(sulfooxyamino)-3,6-dihydro-2~{H}-pyridine-1-carboxylic acid, Peptidoglycan D,D-transpeptidase MrdA | | 著者 | Ruff, M, Levy, N. | | 登録日 | 2018-04-11 | | 公開日 | 2019-05-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | | 主引用文献 | Structural Basis for E. coli Penicillin Binding Protein (PBP) 2 Inhibition, a Platform for Drug Design.
J.Med.Chem., 62, 2019
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