7TIX
 
 | | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB56 | | 分子名称: | 3C-like proteinase nsp5, MAGNESIUM ION, N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | 著者 | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | | 登録日 | 2022-01-14 | | 公開日 | 2022-05-04 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19.
Nat Commun, 13, 2022
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6QEC
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3P8K
 | | Crystal Structure of a putative carbon-nitrogen family hydrolase from Staphylococcus aureus | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Gordon, R.D, Qiu, W, Battaile, K, Lam, K, Soloveychik, M, Benetteraj, D, Romanov, V, Pai, E.F, Chirgadze, N.Y. | | 登録日 | 2010-10-14 | | 公開日 | 2011-10-19 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystal Structure of carbon-nitrogen family hydrolase from Staphylococcus aureus
To be Published
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6X6G
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with droperidol | | 分子名称: | 3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-2,3,4,5-tetrahydropyridin-4-yl]-1~{H}-benzimidazol-2-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | 著者 | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | 登録日 | 2020-05-28 | | 公開日 | 2021-06-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Structure-based design of haloperidol analogues as inhibitors of acetyltransferase Eis from Mycobacterium tuberculosis to overcome kanamycin resistance
Rsc Med Chem, 12, 2021
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6X6I
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT543 | | 分子名称: | 4-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | 登録日 | 2020-05-28 | | 公開日 | 2021-06-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.904 Å) | | 主引用文献 | Structure-based design of haloperidol analogues as inhibitors of acetyltransferase Eis from Mycobacterium tuberculosis to overcome kanamycin resistance
Rsc Med Chem, 12, 2021
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4HMO
 | | Crystal structure of streptococcus pneumoniae TIGR4 PiaA in complex with Bis-tris propane | | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, GLYCEROL, Iron-compound ABC transporter, ... | | 著者 | Cheng, W, Li, Q, Jiang, Y.-L, Chen, Y, Zhou, C.-Z. | | 登録日 | 2012-10-18 | | 公開日 | 2013-09-04 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structures of Streptococcus pneumoniae PiaA and Its Complex with Ferrichrome Reveal Insights into the Substrate Binding and Release of High Affinity Iron Transporters
Plos One, 8, 2013
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6X6Y
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT1264 | | 分子名称: | CHLORIDE ION, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | 著者 | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | 登録日 | 2020-05-29 | | 公開日 | 2021-06-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structure-based design of haloperidol analogues as inhibitors of acetyltransferase Eis from Mycobacterium tuberculosis to overcome kanamycin resistance
Rsc Med Chem, 12, 2021
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6X7A
 | | Crystal structure of acetyltransferase Eis from Mycobacterium tuberculosis in complex with inhibitor SGT572 | | 分子名称: | 4-(4-cyclohexyl-3,4-dihydro-2~{H}-pyridin-1-yl)-1-(4-$l^{2}-fluoranylcyclohexa-1,3,5-trien-1-yl)butan-1-one, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | 著者 | Punetha, A, Garneau-Tsodikova, S, Tsodikov, O.V. | | 登録日 | 2020-05-29 | | 公開日 | 2021-06-02 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Structure-based design of haloperidol analogues as inhibitors of acetyltransferase Eis from Mycobacterium tuberculosis to overcome kanamycin resistance
Rsc Med Chem, 12, 2021
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6YEO
 | | Crystal structure of AmpC from E. coli with cyclic boronate 2 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, (4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Lang, P.A, Schofield, C.J, Brem, J. | | 登録日 | 2020-03-25 | | 公開日 | 2020-06-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.037 Å) | | 主引用文献 | Bicyclic Boronates as Potent Inhibitors of AmpC, the Class C beta-Lactamase from Escherichia coli .
Biomolecules, 10, 2020
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6Z9U
 | | Crystal structure of a TSEN15-34 heterodimer. | | 分子名称: | GLYCEROL, tRNA-splicing endonuclease subunit Sen15, tRNA-splicing endonuclease subunit Sen34 | | 著者 | Trowitzsch, S, Sekulovski, S. | | 登録日 | 2020-06-04 | | 公開日 | 2021-06-30 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.10001779 Å) | | 主引用文献 | Assembly defects of human tRNA splicing endonuclease contribute to impaired pre-tRNA processing in pontocerebellar hypoplasia.
Nat Commun, 12, 2021
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7WKX
 | | IL-17A in complex with the humanized antibody HB0017 | | 分子名称: | ACETIC ACID, Heavy chain of HB0017 Fab, Interleukin-17A, ... | | 著者 | Xu, J, Zhu, X, He, Y. | | 登録日 | 2022-01-12 | | 公開日 | 2022-03-23 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | | 主引用文献 | Structural and functional insights into a novel pre-clinical-stage antibody targeting IL-17A for treatment of autoimmune diseases.
Int.J.Biol.Macromol., 202, 2022
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5IFM
 | | Human NONO (p54nrb) Homodimer | | 分子名称: | CHLORIDE ION, GLYCEROL, Non-POU domain-containing octamer-binding protein, ... | | 著者 | Knott, G.J, Bond, C.S. | | 登録日 | 2016-02-26 | | 公開日 | 2016-11-09 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | A crystallographic study of human NONO (p54(nrb)): overcoming pathological problems with purification, data collection and noncrystallographic symmetry.
Acta Crystallogr D Struct Biol, 72, 2016
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6AQJ
 | | Crystal structures of Staphylococcus aureus ketol-acid reductoisomerase in complex with two transition state analogs that have biocidal activity. | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, Ketol-acid reductoisomerase (NADP(+)), ... | | 著者 | Patel, K.M, Teran, D, Zheng, S, Gracia, M, Lv, Y, Schembri, M.A, McGeary, R.P, Schenk, G, Guddat, L.W. | | 登録日 | 2017-08-20 | | 公開日 | 2017-10-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.373 Å) | | 主引用文献 | Crystal Structures of Staphylococcus aureus Ketol-Acid Reductoisomerase in Complex with Two Transition State Analogues that Have Biocidal Activity.
Chemistry, 23, 2017
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5I99
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6MKO
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3N0Q
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6G3Y
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH5675 | | 分子名称: | 4-(4-azanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(4-iodophenyl)piperidine-1-carboxamide, ACETATE ION, N-glycosylase/DNA lyase, ... | | 著者 | Masuyer, G, Helleday, T, Stenmark, P. | | 登録日 | 2018-03-26 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.51 Å) | | 主引用文献 | Small-molecule inhibitor of OGG1 suppresses proinflammatory gene expression and inflammation.
Science, 362, 2018
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7O0N
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6BH4
 | | LINKED KDM5A JMJ DOMAIN BOUND TO THE INHIBITOR 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile (Compound N75/CPI-48) | | 分子名称: | 1,2-ETHANEDIOL, 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, GLYCEROL, ... | | 著者 | Horton, J.R, Cheng, X. | | 登録日 | 2017-10-29 | | 公開日 | 2018-03-28 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.047 Å) | | 主引用文献 | Insights into the Action of Inhibitor Enantiomers against Histone Lysine Demethylase 5A.
J. Med. Chem., 61, 2018
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6G3X
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6Q60
 | | Structure of GluA2 ligand-binding domain (S1S2J) in complex with the agonist (S)-2-Amino-3-(2-methyl-5-hydroxy-2H-1,2,3-triazol-4-yl)propanoic acid at 1.55 A resolution | | 分子名称: | (2~{S})-2-azanyl-3-(2-methyl-5-oxidanyl-1,2,3-triazol-4-yl)propanoic acid, CHLORIDE ION, GLYCEROL, ... | | 著者 | Moellerud, S, Temperini, P, Kastrup, J.S. | | 登録日 | 2018-12-10 | | 公開日 | 2019-04-17 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Use of the 4-Hydroxytriazole Moiety as a Bioisosteric Tool in the Development of Ionotropic Glutamate Receptor Ligands.
J.Med.Chem., 62, 2019
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5L7F
 | | Crystal structure of MMP12 mutant K421A in complex with RXP470.1 conjugated with fluorophore Cy5,5 in space group P21. | | 分子名称: | 1,2-ETHANEDIOL, BROMIDE ION, CALCIUM ION, ... | | 著者 | Tepshi, L, Bordenave, T, Rouanet-Mehouas, C, Devel, L, Dive, V, Stura, E.A. | | 登録日 | 2016-06-03 | | 公開日 | 2016-09-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Synthesis and in Vitro and in Vivo Evaluation of MMP-12 Selective Optical Probes.
Bioconjug.Chem., 27, 2016
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3UYP
 | | Crystal structure of the dengue virus serotype 4 envelope protein domain III in complex with the variable domains of Mab 4E11 | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Envelope protein, GLYCEROL, ... | | 著者 | Cockburn, J.J.B, Navarro Sanchez, M.E, Fretes, N, Urvoas, A, Staropoli, I, Kikuti, C.M, Coffey, L.L, Arenzana Seisdedos, F, Bedouelle, H, Rey, F.A. | | 登録日 | 2011-12-06 | | 公開日 | 2012-02-22 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Mechanism of dengue virus broad cross-neutralization by a monoclonal antibody.
Structure, 20, 2012
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4I5C
 | | The Jak1 kinase domain in complex with inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 3-oxo-3-[(3R)-3-(pyrrolo[2,3-b][1,2,3]triazolo[4,5-d]pyridin-1(6H)-yl)piperidin-1-yl]propanenitrile, Tyrosine-protein kinase JAK1 | | 著者 | Fong, R, Lupardus, P.J. | | 登録日 | 2012-11-28 | | 公開日 | 2013-05-22 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Novel triazolo-pyrrolopyridines as inhibitors of Janus kinase 1.
Bioorg.Med.Chem.Lett., 23, 2013
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6UVK
 | | OXA-48 bound by inhibitor CDD-97 | | 分子名称: | 1,2-ETHANEDIOL, 1-{4-[4-(2-ethoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl}piperidine-4-carboxylic acid, Beta-lactamase, ... | | 著者 | Taylor, D.M, Hu, L, Prasad, B.V.V, Sankaran, B, Palzkill, T.G. | | 登録日 | 2019-11-02 | | 公開日 | 2020-05-06 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Identifying Oxacillinase-48 Carbapenemase Inhibitors Using DNA-Encoded Chemical Libraries.
Acs Infect Dis., 6, 2020
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