3KAH
 
 | | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors | | 分子名称: | 3-(1H-benzimidazol-2-yl)-N-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]-D-alanine, DODECAETHYLENE GLYCOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | | 著者 | Baker, L.M, Dokurno, P, Robinson, D.A, Surgenor, A.E, Murray, J.B, Potter, A.J, Moore, J.D. | | 登録日 | 2009-10-19 | | 公開日 | 2009-12-22 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure-guided design of alpha-amino acid-derived Pin1 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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5HCY
 | | EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13 | | 分子名称: | 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2016-01-04 | | 公開日 | 2016-09-07 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor.
J.Med.Chem., 59, 2016
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6VH1
 | | 2.30 A resolution structure of MERS 3CL protease in complex with inhibitor 6h | | 分子名称: | N~2~-{[(4,4-difluorocyclohexyl)oxy]carbonyl}-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide, Orf1a protein | | 著者 | Lovell, S, Battaile, K.P, Kashipathy, M.M, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | | 登録日 | 2020-01-09 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice.
Sci Transl Med, 12, 2020
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5VP8
 | | I38T mutant of 2009 H1N1 PA Endonuclease | | 分子名称: | 1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one, MANGANESE (II) ION, Polymerase acidic protein, ... | | 著者 | Kumar, G, White, S.W. | | 登録日 | 2017-05-04 | | 公開日 | 2018-04-11 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Identification of the I38T PA Substitution as a Resistance Marker for Next-Generation Influenza Virus Endonuclease Inhibitors.
MBio, 9, 2018
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5YH5
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6FGG
 | | Crystal Structure of BAZ2A bromodomain in complex with 1-methylpyridinone compound 5 | | 分子名称: | Bromodomain adjacent to zinc finger domain protein 2A, ~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide | | 著者 | Dalle Vedove, A, Spiliotopoulos, D, Lolli, G, Caflisch, A. | | 登録日 | 2018-01-10 | | 公開日 | 2018-05-30 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Structural Analysis of Small-Molecule Binding to the BAZ2A and BAZ2B Bromodomains.
ChemMedChem, 13, 2018
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5HNK
 | | Crystal structure of T5Fen in complex intact substrate and metal ions. | | 分子名称: | DNA (5'-D(*AP*AP*AP*AP*GP*CP*GP*TP*AP*CP*GP*C)-3'), Exodeoxyribonuclease, GLYCEROL, ... | | 著者 | Almalki, F.A, Feng, M, Zhang, J, Sedelnikova, S.E, Rafferty, J.B, Sayers, J.R, Artymiuk, P.J. | | 登録日 | 2016-01-18 | | 公開日 | 2016-06-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | | 主引用文献 | Direct observation of DNA threading in flap endonuclease complexes.
Nat.Struct.Mol.Biol., 23, 2016
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6RDL
 | | Cryo-EM structure of Polytomella F-ATP synthase, Rotary substate 1B, monomer-masked refinement | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ASA-10: Polytomella F-ATP synthase associated subunit 10, ... | | 著者 | Murphy, B.J, Klusch, N, Yildiz, O, Kuhlbrandt, W. | | 登録日 | 2019-04-12 | | 公開日 | 2019-07-03 | | 最終更新日 | 2024-05-22 | | 実験手法 | ELECTRON MICROSCOPY (3.7 Å) | | 主引用文献 | Rotary substates of mitochondrial ATP synthase reveal the basis of flexible F 1 -F o coupling.
Science, 364, 2019
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6RE1
 | | Cryo-EM structure of Polytomella F-ATP synthase, Rotary substate 2A, focussed refinement of F1 head and rotor | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP synthase gamma chain, ... | | 著者 | Murphy, B.J, Klusch, N, Yildiz, O, Kuhlbrandt, W. | | 登録日 | 2019-04-12 | | 公開日 | 2019-07-03 | | 最終更新日 | 2024-05-22 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Rotary substates of mitochondrial ATP synthase reveal the basis of flexible F 1 -F o coupling.
Science, 364, 2019
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5ERP
 | | Crystal structure of human Desmocollin-2 ectodomain fragment EC2-5 | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | | 著者 | Harrison, O.J, Brasch, J, Shapiro, L. | | 登録日 | 2015-11-14 | | 公開日 | 2016-06-15 | | 最終更新日 | 2024-12-25 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural basis of adhesive binding by desmocollins and desmogleins.
Proc.Natl.Acad.Sci.USA, 113, 2016
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6R45
 | | Crystal structure of eukaryotic O-GlcNAcase HAT-like domain | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, O-GlcNAcase | | 著者 | Raimi, O.G, Gorelik, A, Hopkins-Navratilova, I, Aristotelous, T, Ferenbach, A, vanAalten, D. | | 登録日 | 2019-03-21 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.784 Å) | | 主引用文献 | Crystal structure of eukaryotic O-GlcNAcase HAT-like domain
To Be Published
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5L7R
 | | Crystal structure of BvGH123 | | 分子名称: | 1,2-ETHANEDIOL, glycoside hydrolase | | 著者 | Roth, C, Petricevic, M, John, A, Goddard-Borger, E.D, Davies, G.J, Williams, S.J. | | 登録日 | 2016-06-03 | | 公開日 | 2017-03-22 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural and mechanistic insights into a Bacteroides vulgatus retaining N-acetyl-beta-galactosaminidase that uses neighbouring group participation.
Chem. Commun. (Camb.), 52, 2016
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6REB
 | | Cryo-EM structure of Polytomella F-ATP synthase, Rotary substate 3A, composite map | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ASA-10: Polytomella F-ATP synthase associated subunit 10, ... | | 著者 | Murphy, B.J, Klusch, N, Yildiz, O, Kuhlbrandt, W. | | 登録日 | 2019-04-12 | | 公開日 | 2019-07-03 | | 最終更新日 | 2024-05-22 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Rotary substates of mitochondrial ATP synthase reveal the basis of flexible F 1 -F o coupling.
Science, 364, 2019
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5YRC
 | | Crystal Structure of Oxidized Cypovirus Polyhedra R13A/E73C/Y83C Mutant | | 分子名称: | 1,2-ETHANEDIOL, Polyhedrin | | 著者 | Negishi, H, Abe, S, Yamashita, K, Hirata, K, Niwase, K, Boudes, M, Coulibaly, F, Mori, H, Ueno, T. | | 登録日 | 2017-11-09 | | 公開日 | 2018-02-21 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | | 主引用文献 | Supramolecular protein cages constructed from a crystalline protein matrix
Chem. Commun. (Camb.), 54, 2018
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5VD8
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue | | 分子名称: | 1,2-ETHANEDIOL, 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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6BR4
 | | Crystal structure of Escherichia coli DsbA in complex with {N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine | | 分子名称: | COPPER (II) ION, Thiol:disulfide interchange protein DsbA, ~{N}-methyl-1-(3-thiophen-2-ylphenyl)methanamine | | 著者 | Heras, B, Totsika, M, Paxman, J.J, Wang, G, Scanlon, M.J, Martin, J.L. | | 登録日 | 2017-11-29 | | 公開日 | 2017-12-27 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Inhibition of Diverse DsbA Enzymes in Multi-DsbA Encoding Pathogens.
Antioxid. Redox Signal., 29, 2018
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6H5A
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2RCX
 | | AmpC Beta-lactamase in complex with (1R)-1-(2-Thiophen-2-yl-acetylamino)-1-(3-(2-carboxyvinyl)-phenyl) methylboronic acid | | 分子名称: | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID, Beta-lactamase, PHOSPHATE ION | | 著者 | Morandi, F, Morandi, S, Prati, F, Shoichet, B.K. | | 登録日 | 2007-09-20 | | 公開日 | 2007-11-27 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based optimization of cephalothin-analogue boronic acids as beta-lactamase inhibitors
Bioorg.Med.Chem., 16, 2008
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3JY0
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6E1H
 | | Structure of 2:1 human Ptch1-Shh-N complex | | 分子名称: | CALCIUM ION, PALMITIC ACID, Protein patched homolog 1, ... | | 著者 | Qi, X, Li, X. | | 登録日 | 2018-07-09 | | 公開日 | 2018-08-29 | | 最終更新日 | 2024-11-13 | | 実験手法 | ELECTRON MICROSCOPY (3.5 Å) | | 主引用文献 | Two Patched molecules engage distinct sites on Hedgehog yielding a signaling-competent complex.
Science, 362, 2018
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7K5I
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6MBY
 | | Carbonic Anhydrase II in complex with Ferulic Acid | | 分子名称: | 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | 著者 | Lomelino, C.L, McKenna, R. | | 登録日 | 2018-08-30 | | 公開日 | 2019-03-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.496 Å) | | 主引用文献 | Carbonic anhydrase II in complex with carboxylic acid-based inhibitors.
Acta Crystallogr F Struct Biol Commun, 75, 2019
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7BE3
 | | Human Galectin-3 in complex with LacdiNAc | | 分子名称: | 2-acetamido-2-deoxy-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-alpha-D-glucopyranose, CHLORIDE ION, GLYCEROL, ... | | 著者 | Trovao, F, Carvalho, A.L. | | 登録日 | 2020-12-22 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Structural Insights into the Molecular Recognition Mechanism of the Cancer and Pathogenic Epitope, LacdiNAc by Immune-Related Lectins.
Chemistry, 27, 2021
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2RF2
 | | HIV reverse transcriptase in complex with inhibitor 7e (NNRTI) | | 分子名称: | 5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide, Reverse transcriptase/ribonuclease H (EC 2.7.7.49) (EC 2.7.7.7) (EC 3.1.26.4) (p66 RT) | | 著者 | Yan, Y, Prasad, S. | | 登録日 | 2007-09-27 | | 公開日 | 2008-01-01 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Novel indole-3-sulfonamides as potent HIV non-nucleoside reverse transcriptase inhibitors (NNRTIs).
Bioorg.Med.Chem.Lett., 18, 2008
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6UOI
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