8SPP
 
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8STR
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | 分子名称: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, Reverse transcriptase/ribonuclease H, p51 RT | | 著者 | Hollander, K, Chan, A.H, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | | 主引用文献 | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STU
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 8-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-6-fluoroindolizine-2-carbonitrile (JLJ578), a non-nucleoside inhibitor | | 分子名称: | 8-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-6-fluoroindolizine-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.76 Å) | | 主引用文献 | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STV
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) variant in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | 分子名称: | 1,2-ETHANEDIOL, 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, ... | | 著者 | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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8STQ
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile (JLJ600), a non-nucleoside inhibitor | | 分子名称: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Hollander, K, Frey, K.M, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.955 Å) | | 主引用文献 | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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6Q2T
 | | Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide | | 分子名称: | (3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID, Lanosterol 14-alpha demethylase, N-[(1R)-1-(3-chloro-4'-fluoro[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-{5-[3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl]-1,3,4-oxadiazol-2-yl}benzamide, ... | | 著者 | Friggeri, L, Hargrove, T.Y, Wawrzak, Z, Lepesheva, G.I. | | 登録日 | 2019-08-08 | | 公開日 | 2019-11-13 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Validation of Human Sterol 14 alpha-Demethylase (CYP51) Druggability: Structure-Guided Design, Synthesis, and Evaluation of Stoichiometric, Functionally Irreversible Inhibitors.
J.Med.Chem., 62, 2019
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8STS
 | | Crystal Structure of HIV-1 Reverse Transcriptase (Y181C, V106A) varient in Complex with 5-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)-4-fluorophenoxy)-7-fluoro-2-naphthonitrile (JLJ636), a non-nucleoside inhibitor | | 分子名称: | 5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]-4-fluorophenoxy}-7-fluoronaphthalene-2-carbonitrile, MAGNESIUM ION, Reverse transcriptase/ribonuclease H, ... | | 著者 | Hollander, K, Jorgensen, W.L, Anderson, K.S. | | 登録日 | 2023-05-11 | | 公開日 | 2023-11-29 | | 最終更新日 | 2023-12-13 | | 実験手法 | X-RAY DIFFRACTION (3.02 Å) | | 主引用文献 | Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise.
Protein Sci., 32, 2023
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5LU9
 | | Crystal structure of YVAD-cmk bound human legumain (AEP) in complex with compound 11 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 7-(morpholin-4-yl)-2,1,3-benzoxadiazol-4-amine, AC-TYR-VAL-ALA-ASP-CHLOROMETHYLKETONE, ... | | 著者 | Dall, E, Ye, K, Brandstetter, H. | | 登録日 | 2016-09-08 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Inhibition of delta-secretase improves cognitive functions in mouse models of Alzheimer's disease.
Nat Commun, 8, 2017
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5TAU
 | | Structure of rabbit RyR1 (Caffeine/ATP/EGTA dataset, class 3) | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | | 著者 | Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J. | | 登録日 | 2016-09-10 | | 公開日 | 2016-10-12 | | 最終更新日 | 2018-07-18 | | 実験手法 | ELECTRON MICROSCOPY (6.2 Å) | | 主引用文献 | Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
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6PZS
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with JR005 | | 分子名称: | 4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide, CHLORIDE ION, Hdac6 protein, ... | | 著者 | Osko, J.D, Christianson, D.W. | | 登録日 | 2019-08-01 | | 公開日 | 2020-02-05 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Exploring Structural Determinants of Inhibitor Affinity and Selectivity in Complexes with Histone Deacetylase 6.
J.Med.Chem., 63, 2020
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5TAT
 | | Structure of rabbit RyR1 (Caffeine/ATP/EGTA dataset, class 2) | | 分子名称: | ADENOSINE-5'-TRIPHOSPHATE, CAFFEINE, Peptidyl-prolyl cis-trans isomerase FKBP1B, ... | | 著者 | Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J. | | 登録日 | 2016-09-10 | | 公開日 | 2016-10-12 | | 最終更新日 | 2018-07-18 | | 実験手法 | ELECTRON MICROSCOPY (4.8 Å) | | 主引用文献 | Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
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5M5E
 | | Crystal structure of a interleukin-2 variant in complex with interleukin-2 receptor | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Klein, C, Freimoser-Grundschober, A, Waldhauer, I, Stihle, M, Birk, M, Benz, J. | | 登録日 | 2016-10-21 | | 公開日 | 2017-05-03 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Cergutuzumab amunaleukin (CEA-IL2v), a CEA-targeted IL-2 variant-based immunocytokine for combination cancer immunotherapy: Overcoming limitations of aldesleukin and conventional IL-2-based immunocytokines.
Oncoimmunology, 6, 2017
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6Q1D
 | | Holo YfeA reconstituted by zinc soaking | | 分子名称: | Periplasmic chelated iron-binding protein YfeA, ZINC ION | | 著者 | Radka, C.D, Labiuk, S.L, DeLucas, L.J, Aller, S.G. | | 登録日 | 2019-08-03 | | 公開日 | 2019-09-04 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Structures of the substrate-binding protein YfeA in apo and zinc-reconstituted holo forms.
Acta Crystallogr D Struct Biol, 75, 2019
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6PYE
 | | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 complexed with NR160 | | 分子名称: | 1,2-ETHANEDIOL, Hdac6 protein, N-[(1-benzyl-1H-tetrazol-5-yl)methyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)benzamide, ... | | 著者 | Osko, J.D, Christianson, D.W. | | 登録日 | 2019-07-29 | | 公開日 | 2020-07-29 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.480003 Å) | | 主引用文献 | Multicomponent Synthesis, Binding Mode, and Structure-Activity Relationship of Selective Histone Deacetylase 6 (HDAC6) Inhibitors with Bifurcated Capping Groups.
J.Med.Chem., 63, 2020
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6PZR
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6PSE
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6Q6V
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5TET
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6PVU
 | | RNase A in complex with hexametaphosphate | | 分子名称: | 2,4,6,8,10,12-hexahydroxy-2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~,10lambda~5~,12lambda~5~-cyclohexaphosphoxane-2,4,6,8,10,12-hexone, Ribonuclease pancreatic | | 著者 | Windsor, I.W, Sheppard, S.M, Cummins, C.C, Raines, R.T. | | 登録日 | 2019-07-21 | | 公開日 | 2019-11-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Nucleoside Tetra- and Pentaphosphates Prepared Using a Tetraphosphorylation Reagent Are Potent Inhibitors of Ribonuclease A.
J.Am.Chem.Soc., 141, 2019
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6PVW
 | | RNase A in complex with cp4pA | | 分子名称: | 2,4,6,8-tetrahydroxy-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocane-2,4,6,8-tetrone, 5'-O-[(R)-hydroxy{[(4R,8S)-4,6,8-trihydroxy-2,4,6,8-tetraoxo-1,3,5,7,2lambda~5~,4lambda~5~,6lambda~5~,8lambda~5~-tetroxatetraphosphocan-2-yl]oxy}phosphoryl]adenosine, Ribonuclease pancreatic | | 著者 | Windsor, I.W, Sheppard, S.M, Cummins, C.C, Raines, R.T. | | 登録日 | 2019-07-21 | | 公開日 | 2019-11-06 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Nucleoside Tetra- and Pentaphosphates Prepared Using a Tetraphosphorylation Reagent Are Potent Inhibitors of Ribonuclease A.
J.Am.Chem.Soc., 141, 2019
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5MWP
 | | The structure of MR in complex with AZD9977. | | 分子名称: | 2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide, Mineralocorticoid receptor, NCOA1 peptide | | 著者 | Edman, K, Aagaard, A, Backstrom, S. | | 登録日 | 2017-01-19 | | 公開日 | 2018-03-07 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | | 主引用文献 | Preclinical pharmacology of AZD9977: A novel mineralocorticoid receptor modulator separating organ protection from effects on electrolyte excretion.
PLoS ONE, 13, 2018
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5MWY
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8RX3
 | | LTA4 hydrolase in complex with CTX-4430 | | 分子名称: | 4-[[(1~{S},4~{S})-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic acid, ACETATE ION, IMIDAZOLE, ... | | 著者 | Srinivas, H. | | 登録日 | 2024-02-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor.
J.Med.Chem., 67, 2024
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5TAW
 | | Structure of rabbit RyR1 (ryanodine dataset, all particles) | | 分子名称: | CALCIUM ION, Peptidyl-prolyl cis-trans isomerase FKBP1B, Ryanodine receptor 1, ... | | 著者 | Clarke, O.B, des Georges, A, Zalk, R, Marks, A.R, Hendrickson, W.A, Frank, J. | | 登録日 | 2016-09-10 | | 公開日 | 2016-10-12 | | 最終更新日 | 2018-07-18 | | 実験手法 | ELECTRON MICROSCOPY (4.4 Å) | | 主引用文献 | Structural Basis for Gating and Activation of RyR1.
Cell, 167, 2016
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8RX9
 | | LTA4 hydrolase in complex with compound3 | | 分子名称: | 1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol, ACETATE ION, IMIDAZOLE, ... | | 著者 | Srinivas, H. | | 登録日 | 2024-02-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure-Guided Elaboration of a Fragment-Like Hit into an Orally Efficacious Leukotriene A4 Hydrolase Inhibitor.
J.Med.Chem., 67, 2024
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