7SI9
 
 | | Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with PF-07321332 | | 分子名称: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | 著者 | Kovalevsky, A, Kneller, D.W, Coates, L. | | 登録日 | 2021-10-12 | | 公開日 | 2021-10-20 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Covalent narlaprevir- and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease
Nat Commun, 13, 2022
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7UJG
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9D1T
 | | Lucilia cuprina alpha esterase 7 directed evolution round 9 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, Carboxylic ester hydrolase | | 著者 | Frkic, R.L, Fraser, N, Mabbitt, P.D, Jackson, C.J. | | 登録日 | 2024-08-07 | | 公開日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Lucilia cuprina alpha esterase 7 directed evolution round 9
To Be Published
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5WHM
 | | Crystal Structure of IclR Family Transcriptional Regulator from Brucella abortus | | 分子名称: | 1,2-ETHANEDIOL, ACETIC ACID, CALCIUM ION, ... | | 著者 | Kim, Y, Wu, R, Tesar, C, Endres, M, Babnigg, G, Crosson, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | 登録日 | 2017-07-17 | | 公開日 | 2017-08-23 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Molecular control of gene expression byBrucellaBaaR, an IclR-type transcriptional repressor.
J. Biol. Chem., 293, 2018
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5JE2
 | | Crystal structure of Burkholderia glumae ToxA Y7F mutant with bound S-adenosylhomocysteine (SAH) | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, DIMETHYL SULFOXIDE, Methyl transferase, ... | | 著者 | Fenwick, M.K, Philmus, B, Begley, T.P, Ealick, S.E. | | 登録日 | 2016-04-17 | | 公開日 | 2016-05-11 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.519 Å) | | 主引用文献 | Burkholderia glumae ToxA Is a Dual-Specificity Methyltransferase That Catalyzes the Last Two Steps of Toxoflavin Biosynthesis.
Biochemistry, 55, 2016
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5NKH
 | | Crystal Structure of Ephrin A2 (EphA2) Receptor Protein Kinase with Compound 3e | | 分子名称: | 2-[[3-(2-aminophenyl)-5-(piperidin-4-ylcarbamoyl)phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide, Ephrin type-A receptor 2 | | 著者 | Kudlinzki, D, Linhard, V.L, Witt, K, Gande, S.L, Saxena, K, Heinzlmeir, S, Medard, G, Kuester, B, Schwalbe, H. | | 登録日 | 2017-03-31 | | 公開日 | 2017-06-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Chemoproteomics-Aided Medicinal Chemistry for the Discovery of EPHA2 Inhibitors.
ChemMedChem, 12, 2017
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5JO5
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6BHW
 | | B. subtilis SsbA | | 分子名称: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Single-stranded DNA-binding protein A | | 著者 | Dubiel, K.D, Myers, A.R, Satyshur, K.A, Keck, J.L. | | 登録日 | 2017-10-31 | | 公開日 | 2018-12-19 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.208 Å) | | 主引用文献 | Structural Mechanisms of Cooperative DNA Binding by Bacterial Single-Stranded DNA-Binding Proteins.
J. Mol. Biol., 431, 2019
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5HL1
 | | Crystal structure of glutaminase C in complex with inhibitor CB-839 | | 分子名称: | 2-(pyridin-2-yl)-N-(5-{4-[6-({[3-(trifluoromethoxy)phenyl]acetyl}amino)pyridazin-3-yl]butyl}-1,3,4-thiadiazol-2-yl)acetamide, Glutaminase kidney isoform, mitochondrial | | 著者 | Huang, Q, Cerione, R.A. | | 登録日 | 2016-01-14 | | 公開日 | 2016-08-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal structure of the clinically relevant glutaminase inhibitot CB-839 in complex with glutaminase C
To Be Published
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6NKN
 | | Time-resolved SFX structure of the PR intermediate of cytochrome c oxidase at room temperature | | 分子名称: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | 著者 | Rousseau, D.L, Yeh, S.-R, Ishigami, I. | | 登録日 | 2019-01-07 | | 公開日 | 2019-03-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Snapshot of an oxygen intermediate in the catalytic reaction of cytochromecoxidase.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6RMM
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6S42
 | | The double mutant(Ile44Leu+Gln102His) of haloalkane dehalogenase DbeA from Bradyrhizobium elkanii USDA94 with an eliminated halide-binding site | | 分子名称: | CHLORIDE ION, HEXANE-1,6-DIOL, Haloalkane dehalogenase, ... | | 著者 | Pudnikova, T, Mesters, J.R, Kuta Smatanova, I. | | 登録日 | 2019-06-26 | | 公開日 | 2020-02-05 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Crystallization and Crystallographic Analysis of a Bradyrhizobium Elkanii USDA94 Haloalkane Dehalogenase Variant with an Eliminated Halide-Binding Site
Crystals, 2019
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6PYP
 | | Binary Complex of Human Glycerol 3-Phosphate Dehydrogenase, R269A mutant | | 分子名称: | 2,2-bis(hydroxymethyl)propane-1,3-diol, Glycerol-3-phosphate dehydrogenase [NAD(+)], cytoplasmic, ... | | 著者 | Gulick, A.M. | | 登録日 | 2019-07-30 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Modeling the Role of a Flexible Loop and Active Site Side Chains in Hydride Transfer Catalyzed by Glycerol-3-phosphate Dehydrogenase.
Acs Catalysis, 10, 2020
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8DKO
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9RF2
 | | M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography: ELF5 | | 分子名称: | CHLORIDE ION, Monoacylglycerol lipase, [1-[6-[(4-methoxyphenyl)amino]pyrimidin-4-yl]pyrazol-4-yl]-[(3R)-3-oxidanylpyrrolidin-1-yl]methanone, ... | | 著者 | Riegler-Berket, L, Goedl, L, Oberer, M, Polidori, N. | | 登録日 | 2025-06-04 | | 公開日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | M. tuberculosis meets European Lead Factory: identification and structural characterization of novel Rv0183 inhibitors using X-ray crystallography
To Be Published
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7UMW
 | | Crystal structure of E. Coli FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) | | 分子名称: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Hajian, B. | | 登録日 | 2022-04-08 | | 公開日 | 2022-12-14 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections
Acs Cent.Sci., 8, 2022
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6IMR
 | | Crystal structure of PDE4D complexed with a novel inhibitor | | 分子名称: | (1S)-1-[3-(1H-indol-3-yl)propyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde, 1,2-ETHANEDIOL, MAGNESIUM ION, ... | | 著者 | Zhang, X.L, Su, H.X, Xu, Y.C. | | 登録日 | 2018-10-23 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.503 Å) | | 主引用文献 | Structure-Aided Identification and Optimization of Tetrahydro-isoquinolines as Novel PDE4 Inhibitors Leading to Discovery of an Effective Antipsoriasis Agent.
J.Med.Chem., 62, 2019
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6WYH
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6IJY
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9B9P
 | | Crystal structure of Staphylococcus aureus ketol-acid reductoisomerase in complex with Mg2+, and JK-5-114 | | 分子名称: | 6-hydroxy-2-phenyl[1,3]thiazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione, Ketol-acid reductoisomerase (NADP(+)), MAGNESIUM ION | | 著者 | Kurz, J.L, Lin, X, Guddat, L.W. | | 登録日 | 2024-04-03 | | 公開日 | 2025-04-09 | | 最終更新日 | 2025-07-09 | | 実験手法 | X-RAY DIFFRACTION (3.18 Å) | | 主引用文献 | A Ketol-Acid Reductoisomerase Inhibitor That Has Antituberculosis and Herbicidal Activity.
Chemistry, 31, 2025
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8JQI
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6IB8
 | | Structure of a complex of SuhB and NusA AR2 domain | | 分子名称: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, GLYCEROL, Inositol-1-monophosphatase, ... | | 著者 | Huang, Y.H, Loll, B, Wahl, M.C. | | 登録日 | 2018-11-29 | | 公開日 | 2019-04-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.646 Å) | | 主引用文献 | Structural basis for the function of SuhB as a transcription factor in ribosomal RNA synthesis.
Nucleic Acids Res., 47, 2019
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5Z9Z
 | | The C-terminal RRM domain of Arabidopsis SMALL RNA DEGRADING NUCLEASE 1 (E329A/E330A/E332A) | | 分子名称: | CITRATE ANION, Small RNA degrading nuclease 1 | | 著者 | Chen, J, Liu, L, You, C, Gu, J, Ruan, W, Zhang, L, Cao, C, Gan, J, Huang, Y, Chen, X, Ma, J. | | 登録日 | 2018-02-05 | | 公開日 | 2018-06-27 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.049 Å) | | 主引用文献 | Structural and biochemical insights into small RNA 3' end trimming by Arabidopsis SDN1.
Nat Commun, 9, 2018
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8Y6X
 | | Crystal structure of ternary complex of human MR1, ligand #4, and MAIT-TCR A-F7 | | 分子名称: | 5-(2-oxidanylidenepropyl)-8-[(2~{S},3~{S},4~{R})-2,3,4,5-tetrakis(oxidanyl)pentyl]-1,7-dihydropteridine-2,4,6-trione, Beta-2-microglobulin, MAIT T cell receptor (A-F7) alpha chain, ... | | 著者 | Nagae, M, Inuki, S, Yamasaki, S. | | 登録日 | 2024-02-03 | | 公開日 | 2024-10-30 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Development of Ribityllumazine Analogue as Mucosal-Associated Invariant T Cell Ligands.
J.Am.Chem.Soc., 146, 2024
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6FNI
 | | Crystal Structure of Ephrin B4 (EphB4) Receptor Protein Kinase with NVP-BHG712 | | 分子名称: | 4-methyl-3-[(1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide, Ephrin type-B receptor 4 | | 著者 | Kudlinzki, D, Troester, A, Witt, K, Linhard, V.L, Saxena, K, Schwalbe, H. | | 登録日 | 2018-02-04 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.468 Å) | | 主引用文献 | NVP-BHG712: Effects of Regioisomers on the Affinity and Selectivity toward the EPHrin Family.
ChemMedChem, 13, 2018
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