7RFW
 
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 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 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.729 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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6I8Y
 | | Crystal structure of Spindlin1 in complex with the Methyltransferase inhibitor A366 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, 5'-methoxy-6'-[3-(pyrrolidin-1-yl)propoxy]spiro[cyclobutane-1,3'-indol]-2'-amine, ... | | 著者 | Srikannathasan, V, Johansson, C, Gileadi, C, Shrestha, L, Sorrell, F.J, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U.C.T. | | 登録日 | 2018-11-21 | | 公開日 | 2018-12-26 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | | 主引用文献 | A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function.
J.Med.Chem., 62, 2019
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6C6C
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5JV1
 | | Crystal structure of human FPPS in complex with an allosteric inhibitor CL-08-066 | | 分子名称: | Farnesyl pyrophosphate synthase, SULFATE ION, [(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid | | 著者 | Park, J, Leung, C.Y, Tsantrizos, Y.S, Berghuis, A.M. | | 登録日 | 2016-05-10 | | 公開日 | 2017-03-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Pharmacophore Mapping of Thienopyrimidine-Based Monophosphonate (ThP-MP) Inhibitors of the Human Farnesyl Pyrophosphate Synthase.
J. Med. Chem., 60, 2017
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5FI2
 | | Crystal structure of human GAC in complex with inhibitor UPGL_00009: 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol- 2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide | | 分子名称: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial | | 著者 | Huang, Q, Cerione, R. | | 登録日 | 2015-12-22 | | 公開日 | 2016-05-11 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design and evaluation of novel glutaminase inhibitors.
Bioorg.Med.Chem., 24, 2016
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6FEC
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6RG6
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an inhibitor | | 分子名称: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[3-(6-azanyl-9~{H}-purin-8-yl)prop-2-ynoxymethyl]oxolane-3,4-diol, CITRIC ACID, NAD kinase 1 | | 著者 | Gelin, M, Labesse, G. | | 登録日 | 2019-04-16 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | From Substrate to Fragments to Inhibitor ActiveIn VivoagainstStaphylococcus aureus.
Acs Infect Dis., 6, 2020
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3NY8
 | | Crystal structure of the human beta2 adrenergic receptor in complex with the inverse agonist ICI 118,551 | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(1-methylethyl)amino]butan-2-ol, Beta-2 adrenergic receptor, ... | | 著者 | Wacker, D, Fenalti, G, Brown, M.A, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | 登録日 | 2010-07-14 | | 公開日 | 2010-08-11 | | 最終更新日 | 2024-11-27 | | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | | 主引用文献 | Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography
J.Am.Chem.Soc., 132, 2010
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8CTJ
 | | Cryo-EM structure of TMEM87A | | 分子名称: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Transmembrane protein 87A | | 著者 | Hoel, C.M, Zhang, L, Brohawn, S.G. | | 登録日 | 2022-05-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2022-11-30 | | 実験手法 | ELECTRON MICROSCOPY (4.74 Å) | | 主引用文献 | Structure of the GOLD-domain seven-transmembrane helix protein family member TMEM87A.
Elife, 11, 2022
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6RGB
 | | Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an inhibitor | | 分子名称: | (2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynylamino]methyl]oxolane-3,4-diol, CITRIC ACID, NAD kinase 1 | | 著者 | Gelin, M, Labesse, G. | | 登録日 | 2019-04-16 | | 公開日 | 2020-02-19 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | From Substrate to Fragments to Inhibitor ActiveIn VivoagainstStaphylococcus aureus.
Acs Infect Dis., 6, 2020
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7VKF
 | | Reduced enzyme of FAD-dpendent Glucose Dehydrogenase complex with D-glucono-1,5-lactone at pH8.5 | | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, D-glucono-1,5-lactone, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, ... | | 著者 | Nakajima, Y, Nishiya, Y, Ito, K. | | 登録日 | 2021-09-29 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Conformational change of catalytic residue in reduced enzyme of FAD-dependent Glucose Dehydrogenase at pH6.5
To Be Published
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7RFS
 | | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | | 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 | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | | 登録日 | 2021-07-14 | | 公開日 | 2021-11-10 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
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6RGK
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-055 | | 分子名称: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide, FORMIC ACID, GLYCEROL, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2019-04-16 | | 公開日 | 2019-07-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Alkynamide phthalazinones as a new class of TbrPDEB1 inhibitors (Part 2).
Bioorg.Med.Chem., 27, 2019
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6LQG
 | | Human gamma-secretase in complex with small molecule Avagacestat | | 分子名称: | (2R)-2-[(4-chlorophenyl)sulfonyl-[[2-fluoranyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]-5,5,5-tris(fluoranyl)pentanamide, 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Yang, G, Zhou, R, Guo, X, Lei, J, Shi, Y. | | 登録日 | 2020-01-13 | | 公開日 | 2021-01-27 | | 最終更新日 | 2025-06-25 | | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | | 主引用文献 | Structural basis of gamma-secretase inhibition and modulation by small molecule drugs.
Cell, 184, 2021
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5JYB
 | | Crystal structure of 3 mutant of Ba3275 (S116A, E243A, H313A), the member of S66 family of serine peptidases | | 分子名称: | 1,2-ETHANEDIOL, 2-BUTANOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | 著者 | Nocek, B, Jedrzejczak, R, Joachimiak, A, CSGID, Center for Structural Genomics of Infectious Diseases (CSGID) | | 登録日 | 2016-05-13 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.647 Å) | | 主引用文献 | Crystal structure of 3 mutant of Ba3275 (S116A, E243A, H313A), the member of S66 family of serine peptidases
To Be Published
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3NY9
 | | Crystal structure of the human beta2 adrenergic receptor in complex with a novel inverse agonist | | 分子名称: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Beta-2 adrenergic receptor, Lysozyme, ... | | 著者 | Fenalti, G, Wacker, D, Brown, M.A, Katritch, V, Abagyan, R, Cherezov, V, Stevens, R.C, Accelerated Technologies Center for Gene to 3D Structure (ATCG3D), GPCR Network (GPCR) | | 登録日 | 2010-07-14 | | 公開日 | 2010-08-11 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.84 Å) | | 主引用文献 | Conserved Binding Mode of Human beta(2) Adrenergic Receptor Inverse Agonists and Antagonist Revealed by X-ray Crystallography
J.Am.Chem.Soc., 132, 2010
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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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9DXA
 | | LRRC8A:D Conformation 2 | | 分子名称: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Volume-regulated anion channel subunit LRRC8A,Soluble cytochrome b562, Volume-regulated anion channel subunit LRRC8D | | 著者 | Lurie, A, Brohawn, S.G. | | 登録日 | 2024-10-11 | | 公開日 | 2024-11-27 | | 最終更新日 | 2025-06-04 | | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | | 主引用文献 | Cryo-EM structures of a LRRC8A:D volume-regulated anion channel.
To Be Published
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7VFX
 | | The structure of Formyl Peptide Receptor 1 in complex with Gi and peptide agonist fMIFL | | 分子名称: | CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | 著者 | Wang, X.K, Chen, G, Liao, Q.W, Du, Y, Hu, H.L, Ye, D.Q. | | 登録日 | 2021-09-14 | | 公開日 | 2022-09-21 | | 最終更新日 | 2024-11-06 | | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | | 主引用文献 | Structural basis for recognition of N-formyl peptides as pathogen-associated molecular patterns.
Nat Commun, 13, 2022
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7AXA
 | | Crystal structure of the hPXR-LBD in complex with clotrimazole | | 分子名称: | 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, Nuclear receptor subfamily 1 group I member 2 | | 著者 | Delfosse, V, Granell, M, Blanc, P, Bourguet, W. | | 登録日 | 2020-11-09 | | 公開日 | 2021-01-13 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
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4NI0
 | | Quaternary R3 CO-liganded hemoglobin structure in complex with a thiol containing compound | | 分子名称: | 5-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]-2,4-dihydro-3H-1,2,4-triazole-3-thione, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | 著者 | Safo, M.K, Meadows, J, Ko, T.-P, Nakagawa, A, Zapol, W. | | 登録日 | 2013-11-05 | | 公開日 | 2014-08-20 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Identification of a Small Molecule that Increases Hemoglobin Oxygen Affinity and Reduces SS Erythrocyte Sickling.
Acs Chem.Biol., 9, 2014
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5K2X
 | | Crystal structure of M. tuberculosis UspC (tetragonal crystal form) | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, IODIDE ION, ... | | 著者 | Futterer, K, Fullam, E, Besra, G.S. | | 登録日 | 2016-05-19 | | 公開日 | 2016-06-01 | | 最終更新日 | 2025-10-01 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural and functional analysis of the solute-binding protein UspC from Mycobacterium tuberculosis that is specific for amino sugars.
Open Biology, 6, 2016
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9B18
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7XTQ
 | | Cryo-EM structure of the R399-bound GPBAR-Gs complex | | 分子名称: | G-protein coupled bile acid receptor 1, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | 著者 | Ma, L, Yang, F, Wu, X, Mao, C, Sun, J, Yu, X, Zhang, Y, Zhang, P. | | 登録日 | 2022-05-17 | | 公開日 | 2022-07-06 | | 最終更新日 | 2024-10-09 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Structural basis and molecular mechanism of biased GPBAR signaling in regulating NSCLC cell growth via YAP activity.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5KAA
 | | Protein Tyrosine Phosphatase 1B Delta helix 7, P185G mutant, open state | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, GLYCEROL, ... | | 著者 | Choy, M.S, Machado, L.E.S.F, Peti, W, Page, R. | | 登録日 | 2016-06-01 | | 公開日 | 2017-03-08 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.968 Å) | | 主引用文献 | Conformational Rigidity and Protein Dynamics at Distinct Timescales Regulate PTP1B Activity and Allostery.
Mol. Cell, 65, 2017
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