8PD1
 
 | | Pseudomonas aeruginosa FabF C164A mutant in complex with N-isopropyl-1H-imidazole-4-carboxamide | | 分子名称: | 3-oxoacyl-[acyl-carrier-protein] synthase 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Georgiou, C, Brenk, R, Yadrykhinsky, V, Espeland, L.O. | | 登録日 | 2023-06-11 | | 公開日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | New starting points for antibiotics targeting P. aeruginosa FabF discovered by crystallographic fragment screening followed by hit expansion
Chemrxiv, 2023
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8OKU
 | | Salt-Inducible Kinase 3 in complex with an inhibitor | | 分子名称: | Serine/threonine-protein kinase SIK3, ~{N}-ethyl-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxy-benzamide | | 著者 | Flower, T.G, Leonard, P.M, Lamers, M.B.A.C, Mollat, P. | | 登録日 | 2023-03-29 | | 公開日 | 2024-01-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Optimization of Selectivity and Pharmacokinetic Properties of Salt-Inducible Kinase Inhibitors that Led to the Discovery of Pan-SIK Inhibitor GLPG3312.
J.Med.Chem., 67, 2024
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8OMI
 | | Crystal structure of the inositol hexakisphosphate kinase EhIP6KA M85 variant in complex with ATP and Mg2+ | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, ADENOSINE-5'-TRIPHOSPHATE, ... | | 著者 | Schuetz, A, Aguirre, T, Fiedler, D. | | 登録日 | 2023-03-31 | | 公開日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | An unconventional gatekeeper mutation sensitizes inositol hexakisphosphate kinases to an allosteric inhibitor.
Elife, 12, 2023
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1AMZ
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5HRT
 | | Crystal structure of mouse autotaxin in complex with a DNA aptamer | | 分子名称: | CALCIUM ION, CHLORIDE ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | | 著者 | Kato, K, Nishimasu, H, Morita, J, Ishitani, R, Nureki, O. | | 登録日 | 2016-01-24 | | 公開日 | 2016-04-06 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.997 Å) | | 主引用文献 | Structural basis for specific inhibition of Autotaxin by a DNA aptamer
Nat.Struct.Mol.Biol., 23, 2016
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8OQO
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-49 | | 分子名称: | GLYCEROL, Probable fatty oxidation protein FadB, Putative acyltransferase Rv0859, ... | | 著者 | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | 登録日 | 2023-04-12 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OKB
 | | SARS-CoV2 NSP5 in complex with a peptidomimetic ligand | | 分子名称: | 3C-like proteinase nsp5, methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate | | 著者 | Calderone, V. | | 登録日 | 2023-03-28 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.31 Å) | | 主引用文献 | Development of a GC-376 Based Peptidomimetic PROTAC as a Degrader of 3-Chymotrypsin-like Protease of SARS-CoV-2.
Acs Med.Chem.Lett., 15, 2024
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8OQT
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8ORO
 | | CRYSTAL STRUCTURE OF THE COFACTOR-DEVOID 1-H-3-HYDROXY-4- OXOQUINALDINE 2,4-DIOXYGENASE (HOD) S101A VARIANT COMPLEXED WITH 2-METHYL-QUINOLIN-4(1H)-ONE UNDER HYPEROXYC CONDITIONS | | 分子名称: | 1H-3-hydroxy-4-oxoquinaldine 2,4-dioxygenase, 2-methyl-quinolin-4(1H)-one, D(-)-TARTARIC ACID, ... | | 著者 | Bui, S, Steiner, R.A. | | 登録日 | 2023-04-15 | | 公開日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Evolutionary adaptation from hydrolytic to oxygenolytic catalysis at the alpha / beta-hydrolase fold.
Chem Sci, 14, 2023
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6OGX
 | | Ternary complex of OX40R (TNFRSF4) bound to Fab1 and Fab2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab 1 Heavy Chain, Fab1 Light Chain, ... | | 著者 | Ultsch, M.H, Boenig, G, Harris, S.F. | | 登録日 | 2019-04-03 | | 公開日 | 2019-07-10 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Tetravalent biepitopic targeting enables intrinsic antibody agonism of tumor necrosis factor receptor superfamily members.
Mabs, 11, 2019
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6OH8
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8OPJ
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8OOX
 | | Glutamine synthetase from Methermicoccus shengliensis at a resolution of 3.09 A | | 分子名称: | CITRIC ACID, GLYCEROL, Glutamine synthetase, ... | | 著者 | Mueller, M.-C, Lemaire, O.N, Wagner, T. | | 登録日 | 2023-04-06 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (3.09 Å) | | 主引用文献 | Differences in regulation mechanisms of glutamine synthetases from methanogenic archaea unveiled by structural investigations.
Commun Biol, 7, 2024
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8OPG
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8OQL
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-1 | | 分子名称: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Hexafluorophosphate anion, ... | | 著者 | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | 登録日 | 2023-04-12 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OLD
 | | Crystal structure of Archaeoglobus fulgidus AfAgo-N protein representing N-L1-L2 domains | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, Archaeoglobus fulgidus AfAgo-N protein representing N-L1-L2 domains, CACODYLATE ION, ... | | 著者 | Manakova, E.N, Zaremba, M, Grazulis, S. | | 登録日 | 2023-03-30 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | The missing part: the Archaeoglobus fulgidus Argonaute forms a functional heterodimer with an N-L1-L2 domain protein.
Nucleic Acids Res., 52, 2024
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8OQQ
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-79 | | 分子名称: | 2-fluoranyl-5-sulfo-benzoic acid, 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, ... | | 著者 | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | 登録日 | 2023-04-12 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OPU
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Sulfamethoxazole (Fragment-B-E1) | | 分子名称: | 3-hydroxyacyl-CoA dehydrogenase, GLYCEROL, Putative acyltransferase Rv0859, ... | | 著者 | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | 登録日 | 2023-04-10 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (3.04 Å) | | 主引用文献 | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OPW
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Caffeine (Fragment-B-51) | | 分子名称: | 3-hydroxyacyl-CoA dehydrogenase, CAFFEINE, GLYCEROL, ... | | 著者 | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | 登録日 | 2023-04-10 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OPY
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-B-DNQ | | 分子名称: | 3-hydroxyacyl-CoA dehydrogenase, 6,7-DINITROQUINOXALINE-2,3-DIONE, GLYCEROL, ... | | 著者 | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | 登録日 | 2023-04-10 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8P1I
 | | Single particle cryo-EM co-structure of Klebsiella pneumoniae AcrB with the BDM91288 efflux pump inhibitor at 2.97 Angstrom resolution | | 分子名称: | 1,2-DIOCTANOYL-SN-GLYCERO-3-[PHOSPHO-RAC-(1-GLYCEROL), 3-chloranyl-2,6-di(piperazin-4-ium-1-yl)quinoline, Efflux pump membrane transporter, ... | | 著者 | Boernsen, C, Mueller, R.T, Pos, K.M, Frangakis, A.S. | | 登録日 | 2023-05-12 | | 公開日 | 2024-01-17 | | 最終更新日 | 2024-01-31 | | 実験手法 | ELECTRON MICROSCOPY (2.97 Å) | | 主引用文献 | Pyridylpiperazine efflux pump inhibitor boosts in vivo antibiotic efficacy against K. pneumoniae.
Embo Mol Med, 16, 2024
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8OQS
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-83 | | 分子名称: | 3-hydroxyacyl-CoA dehydrogenase, 4-phenylbenzenesulfonic acid, GLYCEROL, ... | | 著者 | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | 登録日 | 2023-04-12 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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8OPD
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8OQV
 | | Structure of Mycobacterium tuberculosis beta-oxidation trifunctional enzyme in complex with Fragment-M-109 | | 分子名称: | 3-hydroxyacyl-CoA dehydrogenase, 4-nitrobenzenesulfonic acid, GLYCEROL, ... | | 著者 | Dalwani, S, Wierenga, R.K, Venkatesan, R. | | 登録日 | 2023-04-12 | | 公開日 | 2024-01-24 | | 最終更新日 | 2024-08-14 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Crystallographic fragment-binding studies of the Mycobacterium tuberculosis trifunctional enzyme suggest binding pockets for the tails of the acyl-CoA substrates at its active sites and a potential substrate-channeling path between them.
Acta Crystallogr D Struct Biol, 80, 2024
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6OM2
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