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6D6M
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BU of 6d6m by Molmil
The structure of ligand binding domain of LasR in complex with TP-1 homolog, compound 15
分子名称: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate, Transcriptional activator protein LasR
著者Dong, S.H, Nair, S.K.
登録日2018-04-21
公開日2018-08-08
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural and Biochemical Studies of Non-native Agonists of the LasR Quorum-Sensing Receptor Reveal an L3 Loop "Out" Conformation for LasR.
Cell Chem Biol, 25, 2018
6DPT
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BU of 6dpt by Molmil
X-ray crystal structure of AmpC beta-lactamase with nanomolar inhibitor
分子名称: 3-chloro-2-hydroxy-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl}benzene-1-sulfonamide, Beta-lactamase
著者Singh, I.
登録日2018-06-09
公開日2018-07-04
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Ultra-large library docking for discovering new chemotypes.
Nature, 566, 2019
6DC1
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BU of 6dc1 by Molmil
Directed evolutionary changes in Kemp Eliminase KE07 - Crystal 25 round 7
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-nitro-2-oxidanyl-benzenecarbonitrile, ...
著者Jackson, C.J, Hong, N.-S, Carr, P.D.
登録日2018-05-03
公開日2018-08-01
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献The evolution of multiple active site configurations in a designed enzyme.
Nat Commun, 9, 2018
6KN1
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BU of 6kn1 by Molmil
P20/P12 of caspase-11 mutant C254A
分子名称: Caspase-4
著者Ding, J, Sun, Q.
登録日2019-08-02
公開日2020-03-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020
8RIV
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BU of 8riv by Molmil
T2R-TTL-1-K08 complex
分子名称: (4-fluoranyl-2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E, Prota, A.E.P.
登録日2023-12-19
公開日2024-03-27
実験手法X-RAY DIFFRACTION (2.78 Å)
主引用文献Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
8RIW
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BU of 8riw by Molmil
T2R-TTL-1-L01 complex
分子名称: (2-methyl-1~{H}-indol-5-yl) 3,4,5-trimethoxybenzenesulfonate, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Prota, A.E.P, Boiarska, Z, Homer, J.A, Steinmetz, M.O, Moses, J.E.
登録日2023-12-19
公開日2024-03-27
実験手法X-RAY DIFFRACTION (2.57 Å)
主引用文献Modular synthesis of functional libraries by accelerated SuFEx click chemistry.
Chem Sci, 15, 2024
6KK1
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BU of 6kk1 by Molmil
Structure of thermal-stabilised(M8) human GLP-1 receptor transmembrane domain
分子名称: Glucagon-like peptide 1 receptor,Endolysin,Glucagon-like peptide 1 receptor, N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
著者Song, G.
登録日2019-07-23
公開日2019-11-13
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Mutagenesis facilitated crystallization of GLP-1R.
Iucrj, 6, 2019
6KN0
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BU of 6kn0 by Molmil
caspase-1 P20/P10 C285A in complex with human GSDMD-C domain
分子名称: Caspase-1, Gasdermin-D
著者Ding, J, Sun, Q.
登録日2019-08-02
公開日2020-03-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.793 Å)
主引用文献Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020
6KFI
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BU of 6kfi by Molmil
NMR solution structure of the 1:1 complex of Tel26 G-quadruplex and a tripodal cationic fluorescent probe NBTE
分子名称: 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide, G-quadruplex DNA (26-MER)
著者Liu, W, Liu, L.Y, Mao, Z.W.
登録日2019-07-07
公開日2020-07-08
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Quantitative Detection of G-Quadruplex DNA in Live Cells Based on Photon Counts and Complex Structure Discrimination.
Angew.Chem.Int.Ed.Engl., 59, 2020
6KFJ
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BU of 6kfj by Molmil
NMR solution structure of the 1:1 complex of wtTel26 G-quadruplex and a tripodal cationic fluorescent probe NBTE
分子名称: 4,4',4''-(nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide, G-quadruplex DNA wtTel26
著者Liu, W, Liu, L.Y, Mao, Z.W.
登録日2019-07-07
公開日2020-07-01
最終更新日2024-05-15
実験手法SOLUTION NMR
主引用文献Quantitative Detection of G-Quadruplex DNA in Live Cells Based on Photon Counts and Complex Structure Discrimination.
Angew.Chem.Int.Ed.Engl., 59, 2020
6KMT
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BU of 6kmt by Molmil
P32 of caspase-11 mutant C254A
分子名称: Caspase-4
著者Ding, J, Sun, Q.
登録日2019-08-01
公開日2020-03-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020
2Y58
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BU of 2y58 by Molmil
Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 6)
分子名称: CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ...
著者Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K.
登録日2011-01-12
公開日2011-06-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
2XV1
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BU of 2xv1 by Molmil
Crystal structure of the triscatecholate siderophore binding protein FeuA from Bacillus subtilis complexed with Ferric MECAM
分子名称: DI(HYDROXYETHYL)ETHER, FE (III) ION, IRON-UPTAKE SYSTEM-BINDING PROTEIN, ...
著者Peuckert, F, Miethke, M, Schwoerer, C.J, Albrecht, A.G, Oberthuer, M, Marahiel, M.A.
登録日2010-10-22
公開日2011-08-10
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献The Siderophore Binding Protein Feua Shows Limited Promiscuity Toward Exogenous Triscatecholates
Chem.Biol., 18, 2011
6KMZ
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BU of 6kmz by Molmil
caspase-4 P22/P10 C258A in complex with human GSDMD-C domain
分子名称: Caspase-4, Gasdermin-D
著者Ding, J, Sun, Q.
登録日2019-08-01
公開日2020-03-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.61 Å)
主引用文献Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020
2Y5L
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BU of 2y5l by Molmil
orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase
分子名称: FRUCTOSE-1,6-BISPHOSPHATASE 1, N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
著者ruf, a, hebeisen, p, haap, w, kuhn, b, mohr, p, wessel, h.p, zutter, u, kirchner, s, benz, j, joseph, c, alvarez-sanchez, r, gubler, m, schott, b, benardeau, a, tozzo, e, kitas, e.
登録日2011-01-14
公開日2011-05-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase.
Bioorg.Med.Chem.Lett., 21, 2011
6KMU
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BU of 6kmu by Molmil
P22/P10 complex of caspase-11 mutant C254A
分子名称: Caspase-4
著者Ding, J, Sun, Q.
登録日2019-08-01
公開日2020-03-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020
2Y57
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BU of 2y57 by Molmil
Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 4)
分子名称: CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ...
著者Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K.
登録日2011-01-12
公開日2011-06-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
2Y54
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BU of 2y54 by Molmil
Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Fragment 1)
分子名称: CHLORIDE ION, SOLUBLE ACETYLCHOLINE RECEPTOR, SULFATE ION, ...
著者Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K.
登録日2011-01-12
公開日2011-06-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.65 Å)
主引用文献Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
6QQM
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BU of 6qqm by Molmil
Crystal structure of the alpha carbonic anhydrase from Schistosoma mansoni
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, Putative carbonic anhydrase, ...
著者Ferraroni, M, Angeli, A, Supuran, C.T.
登録日2019-02-18
公開日2019-11-06
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
J.Med.Chem., 64, 2021
2Y56
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BU of 2y56 by Molmil
Fragment growing induces conformational changes in acetylcholine- binding protein: A structural and thermodynamic analysis - (Compound 3)
分子名称: CHLORIDE ION, GLYCEROL, SOLUBLE ACETYLCHOLINE RECEPTOR, ...
著者Rucktooa, P, Edink, E, deEsch, I.J.P, Sixma, T.K.
登録日2011-01-12
公開日2011-06-15
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (3.59 Å)
主引用文献Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis.
J.Am.Chem.Soc., 133, 2011
6KMV
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BU of 6kmv by Molmil
caspase-11 C254A P22/P10 in complex with mouse GSDMD-C domain
分子名称: Caspase-4, Gasdermin-D
著者Ding, J, Sun, Q.
登録日2019-08-01
公開日2020-03-11
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (3.35 Å)
主引用文献Structural Mechanism for GSDMD Targeting by Autoprocessed Caspases in Pyroptosis.
Cell, 180, 2020
6KJV
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BU of 6kjv by Molmil
Structure of thermal-stabilised(M9) human GLP-1 receptor transmembrane domain
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Glucagon-like peptide 1 receptor,Endolysin,Glucagon-like peptide 1 receptor, N-{4-[(R)-(3,3-dimethylcyclobutyl)({6-[4-(trifluoromethyl)-1H-imidazol-1-yl]pyridin-3-yl}amino)methyl]benzene-1-carbonyl}-beta-alanine
著者Song, G.
登録日2019-07-23
公開日2019-11-13
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Mutagenesis facilitated crystallization of GLP-1R.
Iucrj, 6, 2019
6QOY
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BU of 6qoy by Molmil
Crystal structure of L1 protease Lysobacter sp. XL1 in complex with AEBSF
分子名称: 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, 4-(2-azanylethyl)benzenesulfonic acid, CHLORIDE ION, ...
著者Gabdulkhakov, A, Tishchenko, S, Kudryakova, I, Afoshin, A, Vasilyeva, N.
登録日2019-02-13
公開日2019-12-25
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Serine bacteriolytic protease L1 of Lysobacter sp. XL1 complexed with protease inhibitor AEBSF: features of interaction
Process Biochem, 2019
3CN3
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BU of 3cn3 by Molmil
Human transthyretin (TTR) in complex with 1,3-Dibromo-2-hydroxy-5-phenoxybenzene
分子名称: 2,6-dibromo-4-phenoxyphenol, Transthyretin
著者Connelly, S, Wilson, I.A.
登録日2008-03-24
公開日2008-10-28
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Toward optimization of the linker substructure common to transthyretin amyloidogenesis inhibitors using biochemical and structural studies.
J.Med.Chem., 51, 2008
5KID
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BU of 5kid by Molmil
Tightening the Recognition of Tetravalent Zr and Th Complexes by the Siderophore-Binding Mammalian Protein Siderocalin for Theranostic Applications
分子名称: CHLORIDE ION, GLYCEROL, N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide), ...
著者Rupert, P.B, Strong, R.K.
登録日2016-06-16
公開日2017-04-26
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Engineered Recognition of Tetravalent Zirconium and Thorium by Chelator-Protein Systems: Toward Flexible Radiotherapy and Imaging Platforms.
Inorg Chem, 55, 2016

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