5ZHK
 
 | | Crystal structure of TrmD from Mycobacterium tuberculosis in complex with active-site inhibitor | | 分子名称: | N-[(4-{[cyclohexyl(ethyl)amino]methyl}phenyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | 著者 | Zhong, W, Pasunooti, K.K, Balamkundu, S, Wong, Y.W, Nah, Q, Liu, C.F, Lescar, J, Dedon, P.C. | | 登録日 | 2018-03-13 | | 公開日 | 2019-03-06 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.
J.Med.Chem., 62, 2019
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5ZHN
 | | Crystal structure of TrmD from Pseudomonas aeruginosa in complex with active-site inhibitor | | 分子名称: | N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | 著者 | Zhong, W, Pasunooti, K.K, Balamkundu, S, Wong, Y.W, Nah, Q, Liu, C.F, Lescar, J, Dedon, P.C. | | 登録日 | 2018-03-13 | | 公開日 | 2019-03-27 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.
J.Med.Chem., 62, 2019
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3QK0
 | | Crystal structure of PI3K-gamma in complex with benzothiazole 82 | | 分子名称: | N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2011-01-31 | | 公開日 | 2011-03-30 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
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5ZHL
 | | Crystal structure of TrmD from Mycobacterium tuberculosis in complex with active-site inhibitor | | 分子名称: | N-({4-[(octylamino)methyl]phenyl}methyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-5-carboxamide, tRNA (guanine-N(1)-)-methyltransferase | | 著者 | Zhong, W, Pasunooti, K.K, Balamkundu, S, Wong, Y.W, Nah, Q, Liu, C.F, Lescar, J, Dedon, P.C. | | 登録日 | 2018-03-13 | | 公開日 | 2019-03-06 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.
J.Med.Chem., 62, 2019
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5ZHJ
 | | Crystal structure of TrmD from Mycobacterium tuberculosis in complex with S-adenosyl homocysteine (SAH) | | 分子名称: | GLYCEROL, S-ADENOSYL-L-HOMOCYSTEINE, tRNA (guanine-N(1)-)-methyltransferase | | 著者 | Zhong, W, Pasunooti, K.K, Balamkundu, S, Wong, Y.W, Nah, Q, Liu, C.F, Lescar, J, Dedon, P.C. | | 登録日 | 2018-03-13 | | 公開日 | 2019-03-06 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N1)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.
J.Med.Chem., 62, 2019
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3S2A
 | | Crystal structure of PI3K-gamma in complex with a quinoline inhibitor | | 分子名称: | N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | 著者 | Whittington, D.A, Tang, J, Yakowec, P. | | 登録日 | 2011-05-16 | | 公開日 | 2011-06-08 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives.
J.Med.Chem., 54, 2011
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5ZNK
 | | Crystal structure of a bacterial ProRS with ligands | | 分子名称: | 7-chloro-6-fluoro-3-{2-oxo-3-[(2S)-piperidin-2-yl]propyl}quinazolin-4(3H)-one, GLYCEROL, MAGNESIUM ION, ... | | 著者 | Cheng, B, Yu, Y, Zhou, H. | | 登録日 | 2018-04-09 | | 公開日 | 2019-05-29 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase.
J.Med.Chem., 65, 2022
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2ZXM
 | | A New Class of Vitamin D Receptor Ligands that Induce Structural Rearrangement of the Ligand-binding Pocket | | 分子名称: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | 著者 | Nakabayashi, M, Ikura, T, Ito, N. | | 登録日 | 2009-01-04 | | 公開日 | 2009-02-17 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | | 主引用文献 | A New Class of Vitamin D Analogues that Induce Structural Rearrangement of the Ligand-Binding Pocket of the Receptor
J.Med.Chem., 52, 2009
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5KGW
 | | HIV1 catalytic core domain in complex with inhibitor: (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | 分子名称: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid, Integrase, SULFATE ION | | 著者 | Feng, L, Kobe, M, Kvaratskhelia, M. | | 登録日 | 2016-06-13 | | 公開日 | 2016-10-19 | | 最終更新日 | 2018-03-07 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Indole-based allosteric inhibitors of HIV-1 integrase.
Bioorg.Med.Chem.Lett., 26, 2016
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5KGX
 | | HIV1 catalytic core domain in complex with an inhibitor (2~{S})-2-[3-(3,4-dihydro-2~{H}-chromen-6-yl)-1-methyl-indol-2-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | 分子名称: | (2S)-tert-butoxy[3-(3,4-dihydro-2H-1-benzopyran-6-yl)-1-methyl-1H-indol-2-yl]acetic acid, Integrase, SULFATE ION | | 著者 | Feng, L, Kobe, M, Kvaratskhelia, M. | | 登録日 | 2016-06-13 | | 公開日 | 2016-10-19 | | 最終更新日 | 2018-03-07 | | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | | 主引用文献 | Indole-based allosteric inhibitors of HIV-1 integrase.
Bioorg.Med.Chem.Lett., 26, 2016
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2ZXN
 | | A New Class of Vitamin D Receptor Ligands that Induce Structural Rearrangement of the Ligand-binding Pocket | | 分子名称: | (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | | 著者 | Nakabayashi, M, Ikura, T, Ito, N. | | 登録日 | 2009-01-04 | | 公開日 | 2009-02-17 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | A New Class of Vitamin D Analogues that Induce Structural Rearrangement of the Ligand-Binding Pocket of the Receptor
J.Med.Chem., 52, 2009
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8RVE
 | | Vimentin intermediate filament | | 分子名称: | Vimentin | | 著者 | Eibauer, M, Medalia, O. | | 登録日 | 2024-02-01 | | 公開日 | 2024-04-10 | | 最終更新日 | 2024-07-03 | | 実験手法 | ELECTRON MICROSCOPY (7.2 Å) | | 主引用文献 | Vimentin filaments integrate low-complexity domains in a complex helical structure.
Nat.Struct.Mol.Biol., 31, 2024
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4JWR
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4ICL
 | | HIV-1 reverse transcriptase with bound fragment at the incoming dNTP binding site | | 分子名称: | 4-(4-methylpiperazin-1-yl)benzoic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2012-12-10 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4IG0
 | | HIV-1 reverse transcriptase with bound fragment at the 507 site | | 分子名称: | 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one, DIMETHYL SULFOXIDE, P51 RT, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2012-12-15 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4IG3
 | | HIV-1 reverse transcriptase with bound fragment near Knuckles site | | 分子名称: | (5S)-6,6-dimethyl-5-[(6R)-8-oxo-6,8-dihydrofuro[3,4-e][1,3]benzodioxol-6-yl]-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2012-12-15 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4IFY
 | | HIV-1 reverse transcriptase with bound fragment at the Knuckles site | | 分子名称: | 1-[4-(trifluoromethoxy)phenyl]methanamine, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2012-12-15 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4IFV
 | | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening | | 分子名称: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, Exoribonuclease H, ... | | 著者 | Bauman, J.D, Patel, D, Fromer, M, Arnold, E. | | 登録日 | 2012-12-15 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4ID5
 | | HIV-1 reverse transcriptase with bound fragment at the RNase H primer grip site | | 分子名称: | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid, 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2012-12-11 | | 公開日 | 2013-02-06 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4IDK
 | | HIV-1 reverse transcriptase with bound fragment at the 428 site | | 分子名称: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, MAGNESIUM ION, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2012-12-12 | | 公開日 | 2013-02-06 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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4KFB
 | | HIV-1 reverse transcriptase with bound fragment at NNRTI adjacent site | | 分子名称: | 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile, DIMETHYL SULFOXIDE, P51 RT, ... | | 著者 | Bauman, J.D, Patel, D, Arnold, E. | | 登録日 | 2013-04-26 | | 公開日 | 2013-05-15 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.854 Å) | | 主引用文献 | Detecting Allosteric Sites of HIV-1 Reverse Transcriptase by X-Ray Crystallographic Fragment Screening.
J.Med.Chem., 56, 2013
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1UDY
 | | Medium-Chain Acyl-CoA Dehydrogenase with 3-Thiaoctanoyl-CoA | | 分子名称: | 3-THIAOCTANOYL-COENZYME A, Acyl-CoA dehydrogenase, medium-chain specific, ... | | 著者 | Satoh, A, Nakajima, Y, Miyahara, I, Hirotsu, K, Tanaka, T, Nishina, Y, Shiga, K, Tamaoki, H, Setoyama, C, Miura, R. | | 登録日 | 2003-05-07 | | 公開日 | 2003-12-09 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure of the transition state analog of medium-chain acyl-CoA dehydrogenase. Crystallographic and molecular orbital studies on the charge-transfer complex of medium-chain acyl-CoA dehydrogenase with 3-thiaoctanoyl-CoA
J.BIOCHEM.(TOKYO), 134, 2003
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4QIB
 | | Oxidation-Mediated Inhibition of the Peptidyl-Prolyl Isomerase Pin1 | | 分子名称: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, SULFATE ION | | 著者 | Innes, B.T, Sowole, M.A, Konermann, L, Litchfield, D.W, Brandl, C.J, Shilton, B.H. | | 登録日 | 2014-05-30 | | 公開日 | 2015-02-04 | | 最終更新日 | 2015-03-04 | | 実験手法 | X-RAY DIFFRACTION (1.865 Å) | | 主引用文献 | Peroxide-mediated oxidation and inhibition of the peptidyl-prolyl isomerase Pin1.
Biochim.Biophys.Acta, 1852, 2015
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4EOX
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4O9S
 | | Crystal structure of Retinol-Binding Protein 4 (RBP4)in complex with a non-retinoid ligand | | 分子名称: | 1,2-ETHANEDIOL, 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone, CHLORIDE ION, ... | | 著者 | Wang, Z, Johnstone, S, Walker, N.P. | | 登録日 | 2014-01-02 | | 公開日 | 2014-07-02 | | 最終更新日 | 2020-02-19 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structure-assisted discovery of the first non-retinoid ligands for Retinol-Binding Protein 4.
Bioorg.Med.Chem.Lett., 24, 2014
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