5O2I
 
 | | An efficient setup for fixed-target, time-resolved serial crystallography with optical excitation | | 分子名称: | Fluoroacetate dehalogenase | | 著者 | Schulz, E.C, Mueller-Werkmeister, H, Mehrabi, P, Pai, E.F, Miller, R.J.D. | | 登録日 | 2017-05-20 | | 公開日 | 2018-06-13 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | An efficient setup for fixed-target, time-resolved serial crystallography with optical excitation
To Be Published
|
|
8V8U
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
8V8J
 | | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
5N3W
 | | Crystal structure of LTA4H bound to a selective inhibitor against LTB4 generation | | 分子名称: | 3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol, ACETATE ION, IMIDAZOLE, ... | | 著者 | Wong, C.T, Low, C.M, Snelgrove, R.J, Hare, S.A. | | 登録日 | 2017-02-09 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | The development of novel LTA4H modulators to selectively target LTB4 generation.
Sci Rep, 7, 2017
|
|
8UWF
 | | NMR structure of the funnel-web spider toxin Hc3a | | 分子名称: | Pi-Hexatoxin-Hc1b_1 | | 著者 | Budusan, E, Payne, C.D, Gonzalez, T.I, Clark, R.J, Rosengren, K.J, Rash, L.D, Cristofori-Armstrong, B. | | 登録日 | 2023-11-06 | | 公開日 | 2024-03-13 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | The funnel-web spider venom derived single knot peptide Hc3a modulates acid-sensing ion channel 1a desensitisation.
Biochem Pharmacol, 2024
|
|
5M3X
 | |
8V8H
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.58 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
8V8I
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
|
|
5OEV
 | | The structure of a glutathione synthetase like-effector (GSS22) from Globodera pallida in apoform. | | 分子名称: | Glutathione synthetase-like effector 22 (Gpa-GSS22-apo) | | 著者 | Lilley, C.J, Maqbool, A, Wu, D, Yusup, H.B, Jones, L.M, Birch, P.R.J, Banfield, M.J, Urwin, P.E, Eves-van den Akker, S. | | 登録日 | 2017-07-10 | | 公開日 | 2018-04-25 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Effector gene birth in plant parasitic nematodes: Neofunctionalization of a housekeeping glutathione synthetase gene.
PLoS Genet., 14, 2018
|
|
5MN2
 | | Cocrystal structure of Fc gamma receptor IIIa interacting with Affimer G3, a specific binding protein which blocks IgG binding to the receptor. | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Affimer G3, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Robinson, J.I, Owen, R.L, Tomlinson, D.C, Baxter, E.W, Nettleship, J.E, Waterhouse, M.P, Harris, S.A, Owens, R.J, McPherson, M.J, Morgan, A.W, Tiede, C, Goldman, A, Thomsen, M. | | 登録日 | 2016-12-12 | | 公開日 | 2017-12-13 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Affimer proteins inhibit immune complex binding to Fc gamma RIIIa with high specificity through competitive and allosteric modes of action.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
|
|
5DF7
 | | CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 3 FROM PSEUDOMONAS AERUGINOSA IN COMPLEX WITH AZLOCILLIN | | 分子名称: | (2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}ethyl]-1,3-thiazolidine-4-carboxylic acid, CHLORIDE ION, Cell division protein, ... | | 著者 | Ren, J, Nettleship, J.E, Males, A, Stuart, D.I, Owens, R.J. | | 登録日 | 2015-08-26 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structures of penicillin-binding protein 3 in complexes with azlocillin and cefoperazone in both acylated and deacylated forms.
Febs Lett., 590, 2016
|
|
5OEU
 | | The structure of a glutathione synthetase like-effector (GSS22) from Globodera pallida in ADP-bound closed conformation. | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, Glutathione synthetase-like effector 22 (Gpa-GSS22-closed), MAGNESIUM ION | | 著者 | Lilley, C.J, Maqbool, A, Wu, D, Yusup, H.B, Jones, L.M, Birch, P.R.J, Banfield, M.J, Urwin, P.E, Eves-van den Akker, S. | | 登録日 | 2017-07-10 | | 公開日 | 2018-04-25 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.57 Å) | | 主引用文献 | Effector gene birth in plant parasitic nematodes: Neofunctionalization of a housekeeping glutathione synthetase gene.
PLoS Genet., 14, 2018
|
|
5CQL
 | | GTB mutant with mercury - E303A | | 分子名称: | Histo-blood group ABO system transferase, MERCURY (II) ION | | 著者 | Gagnon, S.M.L, Blackler, R.J. | | 登録日 | 2015-07-22 | | 公開日 | 2016-10-26 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Glycosyltransfer in mutants of putative catalytic residue Glu303 of the human ABO(H) A and B blood group glycosyltransferases GTA and GTB proceeds through a labile active site.
Glycobiology, 27, 2017
|
|
5O6F
 | | NMR structure of cold shock protein A from Corynebacterium pseudotuberculosis | | 分子名称: | Cold-shock protein | | 著者 | Caruso, I.P, Panwalkar, V, Coronado, M.A, Dingley, A.J, Cornelio, M.L, Willbold, D, Arni, R.K, Eberle, R.J. | | 登録日 | 2017-06-06 | | 公開日 | 2017-07-19 | | 最終更新日 | 2024-06-19 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structure and interaction of Corynebacterium pseudotuberculosis cold shock protein A with Y-box single-stranded DNA fragment.
FEBS J., 285, 2018
|
|
5OMT
 | | Endonuclease NucB | | 分子名称: | NucB | | 著者 | Basle, A, Lewis, R.J. | | 登録日 | 2017-08-01 | | 公開日 | 2017-11-15 | | 最終更新日 | 2018-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | | 主引用文献 | Crystal structure of NucB, a biofilm-degrading endonuclease.
Nucleic Acids Res., 46, 2018
|
|
8TOQ
 | | ACE2-peptide 1 complex | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, CHLORIDE ION, ... | | 著者 | Christie, M, Payne, R.J. | | 登録日 | 2023-08-03 | | 公開日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of High Affinity Cyclic Peptide Ligands for Human ACE2 with SARS-CoV-2 Entry Inhibitory Activity.
Acs Chem.Biol., 19, 2024
|
|
5EG2
 | | SET7/9 N265A in complex with AdoHcy and TAF10 peptide | | 分子名称: | Histone-lysine N-methyltransferase SETD7, S-ADENOSYL-L-HOMOCYSTEINE, SODIUM ION, ... | | 著者 | Kroner, G.M, Fick, R.J, Trievel, R.C. | | 登録日 | 2015-10-26 | | 公開日 | 2016-01-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Sulfur-Oxygen Chalcogen Bonding Mediates AdoMet Recognition in the Lysine Methyltransferase SET7/9.
Acs Chem.Biol., 11, 2016
|
|
5OWN
 | | Structure of TgPLP1 MACPF domain | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Perforin-like protein 1 | | 著者 | Ni, T, Gilbert, R.J.C. | | 登録日 | 2017-09-01 | | 公開日 | 2018-04-11 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (3.11 Å) | | 主引用文献 | Structures of monomeric and oligomeric forms of theToxoplasma gondiiperforin-like protein 1.
Sci Adv, 4, 2018
|
|
5OUP
 | | Structure of TgPLP1 MACPF domain | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Perforin-like protein 1 | | 著者 | Ni, T, Gilbert, R.J.C. | | 登録日 | 2017-08-24 | | 公開日 | 2018-04-11 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Structures of monomeric and oligomeric forms of theToxoplasma gondiiperforin-like protein 1.
Sci Adv, 4, 2018
|
|
5CXX
 | | Structure of a CE1 ferulic acid esterase, AmCE1/Fae1A, from Anaeromyces mucronatus in complex with Ferulic acid | | 分子名称: | 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID, GLYCEROL, SULFATE ION, ... | | 著者 | Gruninger, R.J, Abbott, D.W. | | 登録日 | 2015-07-29 | | 公開日 | 2016-04-27 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Contributions of a unique beta-clamp to substrate recognition illuminates the molecular basis of exolysis in ferulic acid esterases.
Biochem.J., 473, 2016
|
|
5DF9
 | | CRYSTAL STRUCTURE OF PENICILLIN-BINDING PROTEIN 3 IN COMPLEX WITH DEACYLATED PRODUCT OF CEFOPERAZONE | | 分子名称: | (2R,5R)-2-[(R)-carboxy{[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl]-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, Cell division protein, GLYCEROL, ... | | 著者 | Ren, J, Nettleship, J.E, Males, A, Stuart, D.I, Owens, R.J. | | 登録日 | 2015-08-26 | | 公開日 | 2016-01-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystal structures of penicillin-binding protein 3 in complexes with azlocillin and cefoperazone in both acylated and deacylated forms.
Febs Lett., 590, 2016
|
|
8WBU
 | |
8WBV
 | |
5OES
 | | The structure of a glutathione synthetase (StGSS1) from Solanum tuberosum in ADP and y-EC bound closed conformation. | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, GAMMA-GLUTAMYLCYSTEINE, Glutathione synthetase, ... | | 著者 | Lilley, C.J, Maqbool, A, Wu, D, Yusup, H.B, Jones, L.M, Birch, P.R.J, Banfield, M.J, Urwin, P.E, Eves-van den Akker, S. | | 登録日 | 2017-07-10 | | 公開日 | 2018-04-25 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Effector gene birth in plant parasitic nematodes: Neofunctionalization of a housekeeping glutathione synthetase gene.
PLoS Genet., 14, 2018
|
|
