5WR0
 
 | | Huisgen cycloaddition for PPARg-LBD labeling by soaking method | | 分子名称: | (E)-N-[(3E)-2-oxo-16-(8-{6-[(trifluoroacetyl)amino]hexanoyl}-8,9-dihydro-1H-dibenzo[b,f][1,2,3]triazolo[4,5-d]azocin-1-yl)hexadec-3-en-1-ylidene]glycine, Peroxisome proliferator-activated receptor gamma | | 著者 | Kojima, H, Itoh, T, Yamamoto, K. | | 登録日 | 2016-11-29 | | 公開日 | 2017-11-22 | | 最終更新日 | 2017-12-13 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | On-site reaction for PPAR gamma modification using a specific bifunctional ligand
Bioorg. Med. Chem., 25, 2017
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5W7R
 | | Crystal structure of OxaC in complex with SAH and oxaline | | 分子名称: | (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1 ',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione, OxaC, S-ADENOSYL-L-HOMOCYSTEINE | | 著者 | Newmister, S.A, Romminger, S, Schmidt, J.J, Williams, R.M, Smith, J.L, Berlinck, R.G.S, Sherman, D.H. | | 登録日 | 2017-06-20 | | 公開日 | 2018-07-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.497 Å) | | 主引用文献 | Unveiling sequential late-stage methyltransferase reactions in the meleagrin/oxaline biosynthetic pathway.
Org. Biomol. Chem., 16, 2018
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4DSB
 | | Complex Structure of Abscisic Acid Receptor PYL3 with (+)-ABA in Spacegroup of I 212121 at 2.70A | | 分子名称: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3 | | 著者 | Zhang, X, Zhang, Q, Chen, Z. | | 登録日 | 2012-02-18 | | 公開日 | 2012-06-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism
Structure, 20, 2012
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4RN2
 | | Crystal structure of S39D HDAC8 in complex with a largazole analogue. | | 分子名称: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,17,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione, Histone deacetylase 8, POTASSIUM ION, ... | | 著者 | Decroos, C, Christianson, D.W. | | 登録日 | 2014-10-22 | | 公開日 | 2015-04-08 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8.
Biochemistry, 54, 2015
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4DQM
 | | Revealing a marine natural product as a novel agonist for retinoic acid receptors with a unique binding mode and antitumor activity | | 分子名称: | (5S)-4-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-en-1-yl)deca-3,7-dien-1-yl]-5-hydroxyfuran-2(5H)-one, Nuclear receptor coactivator 1, Retinoic acid receptor alpha | | 著者 | Wang, S, Wang, Z, Lin, S, Zheng, W, Wang, R, Jin, S, Chen, J, Jin, L, Li, Y. | | 登録日 | 2012-02-16 | | 公開日 | 2012-10-03 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Revealing a natural marine product as a novel agonist for retinoic acid receptors with a unique binding mode and inhibitory effects on cancer cells.
Biochem.J., 446, 2012
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4DS8
 | | Complex structure of abscisic acid receptor PYL3-(+)-ABA-HAB1 in the presence of Mn2+ | | 分子名称: | (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYL3, GLYCEROL, ... | | 著者 | Zhang, X, Zhang, Q, Wang, G, Chen, Z. | | 登録日 | 2012-02-18 | | 公開日 | 2012-06-06 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Complex Structures of the Abscisic Acid Receptor PYL3/RCAR13 Reveal a Unique Regulatory Mechanism
Structure, 20, 2012
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4RLW
 | | Crystal Structure of (3R)-hydroxyacyl-ACP dehydratase HadAB hetero-dimer from Mycobacterium tuberculosis complexed with Butein | | 分子名称: | (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one, (3R)-hydroxyacyl-ACP dehydratase subunit HadA, (3R)-hydroxyacyl-ACP dehydratase subunit HadB, ... | | 著者 | Li, J, Dong, Y, Rao, Z.H. | | 登録日 | 2014-10-18 | | 公開日 | 2015-10-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.196 Å) | | 主引用文献 | Molecular basis for the inhibition of beta-hydroxyacyl-ACP dehydratase HadAB complex from Mycobacterium tuberculosis by flavonoid inhibitors.
Protein Cell, 6, 2015
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4D9T
 | | Rsk2 C-terminal Kinase Domain with inhibitor (E)-methyl 3-(4-amino-7-(3-hydroxypropyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-cyanoacrylate | | 分子名称: | Ribosomal protein S6 kinase alpha-3, SODIUM ION, methyl (2S)-3-{4-amino-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl}-2-cyanopropanoate | | 著者 | Serafimova, I.M, Pufall, M.A, Krishnan, S, Duda, K, Cohen, M.S, Maglathlin, R.L, McFarland, J.M, Miller, R.M, Frodin, M, Taunton, J. | | 登録日 | 2012-01-12 | | 公開日 | 2012-04-25 | | 最終更新日 | 2012-05-16 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles.
Nat.Chem.Biol., 8, 2012
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5WKC
 | | Saccharomyces cerevisiae acetohydroxyacid synthase in complex with the herbicide penoxsulam | | 分子名称: | (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE, 2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide, 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-[(1~{S})-1-(dioxidanyl)-1-oxidanyl-ethyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, ... | | 著者 | Guddat, W.L, Lonhienne, G.T. | | 登録日 | 2017-07-25 | | 公開日 | 2018-02-14 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.334 Å) | | 主引用文献 | Structural insights into the mechanism of inhibition of AHAS by herbicides.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5VD7
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-098, a MK1775 analogue | | 分子名称: | 1,2-ETHANEDIOL, 6-{[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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4RSE
 | | Crystal structure of RPE65 in complex with MB-001 and palmitate | | 分子名称: | (1R)-3-amino-1-{3-[(2,6,6-trimethylcyclohex-1-en-1-yl)methoxy]phenyl}propan-1-ol, FE (II) ION, PALMITIC ACID, ... | | 著者 | Kiser, P.D, Shi, W, Palczewski, K. | | 登録日 | 2014-11-07 | | 公開日 | 2015-04-15 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Catalytic mechanism of a retinoid isomerase essential for vertebrate vision.
Nat.Chem.Biol., 11, 2015
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5VD5
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4RME
 | | Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with 9cUAB111 and coactivator peptide GRIP-1 | | 分子名称: | (2E,4E,6Z,8E)-3,7-dimethyl-8-[2-(3-methylbutyl)-3-(propan-2-yl)cyclohex-2-en-1-ylidene]octa-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | 著者 | Xia, G, Muccio, D.D. | | 登録日 | 2014-10-21 | | 公開日 | 2015-09-16 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
J.Med.Chem., 58, 2015
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6ZRZ
 | | Crystal structure of 5-dimethylallyl tryptophan synthase from Streptomyces coelicolor in complex with DMASPP and Trp | | 分子名称: | DMATS type aromatic prenyltransferase, S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate, TRYPTOPHAN | | 著者 | Ostertag, E, Broger, K, Stehle, T, Zocher, G. | | 登録日 | 2020-07-15 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.696 Å) | | 主引用文献 | Reprogramming Substrate and Catalytic Promiscuity of Tryptophan Prenyltransferases.
J.Mol.Biol., 433, 2020
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4RN1
 | | Crystal structure of S39D HDAC8 in complex with a largazole analogue. | | 分子名称: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3-thia-7,10,14,20,21-pentaazatricyclo[14.3.1.1~2,5~]henicosa-1(20),2(21),16,18-tetraene-6,9,13-trione, GLYCEROL, Histone deacetylase 8, ... | | 著者 | Decroos, C, Christianson, D.W. | | 登録日 | 2014-10-22 | | 公開日 | 2015-04-08 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | | 主引用文献 | Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8.
Biochemistry, 54, 2015
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4RZ7
 | | Crystal Structure of PVX_084705 with bound PCI32765 | | 分子名称: | 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, UNKNOWN ATOM OR ION, cGMP-dependent protein kinase, ... | | 著者 | Jiang, D.Q, Tempel, W, Loppnau, P, Graslund, S, He, H, Seitova, A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Hui, R, Hutchinson, A, El Bakkouri, M, Amani, M, Structural Genomics Consortium (SGC) | | 登録日 | 2014-12-18 | | 公開日 | 2015-01-14 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.351 Å) | | 主引用文献 | Crystal Structure of PVX_084705 with bound PCI32765
To be Published
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4RN0
 | | Crystal structure of S39D HDAC8 in complex with a largazole analogue. | | 分子名称: | (5R,8S,11S)-5-methyl-8-(propan-2-yl)-11-[(1E)-4-sulfanylbut-1-en-1-yl]-3,17-dithia-7,10,14,19,20-pentaazatricyclo[14.2.1.1~2,5~]icosa-1(18),2(20),16(19)-triene-6,9,13-trione, GLYCEROL, Histone deacetylase 8, ... | | 著者 | Decroos, C, Christianson, D.W. | | 登録日 | 2014-10-22 | | 公開日 | 2015-04-08 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.761 Å) | | 主引用文献 | Variable Active Site Loop Conformations Accommodate the Binding of Macrocyclic Largazole Analogues to HDAC8.
Biochemistry, 54, 2015
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6ZRX
 | | Crystal structure of 6-dimethylallyltryptophan synthase from Micromonospora olivasterospora in complex with DMASPP and Trp | | 分子名称: | DI(HYDROXYETHYL)ETHER, DMATS type aromatic prenyltransferase, S-(3-methylbut-2-en-1-yl) trihydrogen thiodiphosphate, ... | | 著者 | Ostertag, E, Stehle, T, Zocher, G. | | 登録日 | 2020-07-15 | | 公開日 | 2020-12-09 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Reprogramming Substrate and Catalytic Promiscuity of Tryptophan Prenyltransferases.
J.Mol.Biol., 433, 2020
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5VD8
 | | Crystal structure of human WEE1 kinase domain in complex with RAC-IV-099, a MK1775 analogue | | 分子名称: | 1,2-ETHANEDIOL, 6-{[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]amino}-1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VD4
 | | CRYSTAL STRUCTURE OF HUMAN WEE1 KINASE DOMAIN IN COMPLEX WITH RAC-IV-016, a MK1775 analougue | | 分子名称: | 1,2-ETHANEDIOL, 6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1-{6-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyridin-2-yl}-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, CHLORIDE ION, ... | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-01 | | 公開日 | 2018-04-04 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | | 主引用文献 | Structural basis of Wee family kinase inhibition by small molecules
to be published
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5VDK
 | | Crystal structure of human WEE2 kinase domain in complex with MK1775 | | 分子名称: | 1-[6-(2-hydroxypropan-2-yl)pyridin-2-yl]-6-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-(prop-2-en-1-yl)-1,2-dihydro-3H-pyrazolo[3,4-d]pyrimidin-3-one, PHOSPHATE ION, Wee1-like protein kinase 2 | | 著者 | Zhu, J.-Y, Schonbrunn, E. | | 登録日 | 2017-04-03 | | 公開日 | 2017-08-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
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4RYV
 | | Crystal structure of yellow lupin LLPR-10.1A protein in complex with trans-zeatin | | 分子名称: | (2E)-2-methyl-4-(9H-purin-6-ylamino)but-2-en-1-ol, Protein LLPR-10.1A, SULFATE ION | | 著者 | Dolot, R, Michalska, K, Sliwiak, J, Bujacz, G, Sikorski, M.M, Jaskolski, M. | | 登録日 | 2014-12-17 | | 公開日 | 2015-12-09 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Crystallographic and CD probing of ligand-induced conformational changes in a plant PR-10 protein.
J.Struct.Biol., 193, 2016
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7AHN
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4RMC
 | | Crystal Structure of human retinoid X receptor alpha-ligand binding domain complex with 9cUAB76 and the coactivator peptide GRIP-1 | | 分子名称: | (3S,7S,8E)-8-[3-ethyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyloctanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | 著者 | Xia, G, Muccio, D.D. | | 登録日 | 2014-10-21 | | 公開日 | 2015-09-16 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
J.Med.Chem., 58, 2015
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4RMD
 | | Crystal structure of human Retinoid X receptor alpha ligand binding domain complex with 9cUAB110 and coactivator peptide GRIP-1 | | 分子名称: | (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | | 著者 | Xia, G, Muccio, D.D. | | 登録日 | 2014-10-21 | | 公開日 | 2015-09-23 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Conformationally Defined Rexinoids and Their Efficacy in the Prevention of Mammary Cancers.
J.Med.Chem., 58, 2015
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