6CEH
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![BU of 6ceh by Molmil](/molmil-images/mine/6ceh) | Design, Synthesis, X-ray and Biological Activities of Selenides Bearing the Benzenesulfonamide Moiety as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology | 分子名称: | 4-[(prop-2-en-1-yl)selanyl]benzene-1-sulfonamide, Carbonic anhydrase 2, GLYCEROL, ... | 著者 | Peat, T.S, Angeli, A, di Cesare Mannelli, L, Trallori, E, Ghelardini, C, Carta, F, Supuran, C.T. | 登録日 | 2018-02-11 | 公開日 | 2018-05-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Design, Synthesis, and X-ray of Selenides as New Class of Agents for Prevention of Diabetic Cerebrovascular Pathology. ACS Med Chem Lett, 9, 2018
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4OC7
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![BU of 4oc7 by Molmil](/molmil-images/mine/4oc7) | Retinoic acid receptor alpha in complex with (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid and a fragment of the coactivator TIF2 | 分子名称: | (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | 著者 | Leysen, S, Scheepstra, M, Brunsveld, L, Milroy, L.G, Ottmann, C. | 登録日 | 2014-01-08 | 公開日 | 2014-10-08 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | A natural-product switch for a dynamic protein interface. Angew.Chem.Int.Ed.Engl., 53, 2014
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6B21
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![BU of 6b21 by Molmil](/molmil-images/mine/6b21) | Crystal structure of AmtB from E. coli bound to TopFluor cardiolipin | 分子名称: | Ammonia channel, [(2R,5R,11R,14S,24E)-14-[(acetyloxy)methyl]-8-{[5-(3,5-dimethyl-1H-pyrrol-2-yl-kappaN)-5-(3,5-dimethyl-2H-pyrrol-2-ylidene-kappaN)pentanoyl]oxy}-5,11-dihydroxy-2-{[(9E)-octadec-9-enoyl]oxy}-5,11,16-trioxo-4,6,10,12,15-pentaoxa-5lambda~5~,11lambda~5~-diphosphatritriacont-24-en-1-yl (9E)-octadec-9-enoatato](difluoro)boron | 著者 | Boone, C.D, Laganowsky, A. | 登録日 | 2017-09-19 | 公開日 | 2018-03-07 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Allostery revealed within lipid binding events to membrane proteins. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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3BQM
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![BU of 3bqm by Molmil](/molmil-images/mine/3bqm) | LFA-1 I domain bound to inhibitors | 分子名称: | 3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline, Integrin alpha-L | 著者 | Silvian, L.F. | 登録日 | 2007-12-20 | 公開日 | 2008-08-19 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Design and synthesis of a series of meta aniline-based LFA-1 ICAM inhibitors Bioorg.Med.Chem.Lett., 18, 2008
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6CHZ
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![BU of 6chz by Molmil](/molmil-images/mine/6chz) | Estrogen Receptor Alpha Y537S bound to antagonist H3B-9224. | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, Estrogen receptor | 著者 | Larsen, N.A. | 登録日 | 2018-02-23 | 公開日 | 2018-03-21 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer. Cancer Discov, 8, 2018
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6CQ8
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![BU of 6cq8 by Molmil](/molmil-images/mine/6cq8) | K2P2.1(TREK-1):ML335 complex | 分子名称: | CADMIUM ION, HEXADECANE, N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE, ... | 著者 | Lolicato, M, Minor, D.L. | 登録日 | 2018-03-14 | 公開日 | 2018-03-28 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | K2P2.1 (TREK-1)-activator complexes reveal a cryptic selectivity filter binding site. Nature, 547, 2017
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4RSE
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![BU of 4rse by Molmil](/molmil-images/mine/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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2ZMJ
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![BU of 2zmj by Molmil](/molmil-images/mine/2zmj) | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | 分子名称: | (1R,3R,7E,17beta)-17-{(1S,2E,5R)-5-hydroxy-1-methyl-6-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]hex-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | 著者 | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | 登録日 | 2008-04-19 | 公開日 | 2008-09-02 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism J.Med.Chem., 51, 2008
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4AJ4
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![BU of 4aj4 by Molmil](/molmil-images/mine/4aj4) | rat LDHA in complex with 4-((2-allylsulfanyl-1,3-benzothizol-6-yl) amino)-4-oxo-butanoic acid | 分子名称: | 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid, L-LACTATE DEHYDROGENASE A CHAIN, MALONATE ION | 著者 | Tucker, J.A, Brassington, C, Hassall, G, Vogtherr, M, Ward, R, Tart, J, Davies, G. | 登録日 | 2012-02-15 | 公開日 | 2012-03-21 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | The Design and Synthesis of Novel Lactate Dehydrogenase a Inhibitors by Fragment-Based Lead Generation J.Med.Chem., 55, 2012
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4RME
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![BU of 4rme by Molmil](/molmil-images/mine/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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3UTC
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![BU of 3utc by Molmil](/molmil-images/mine/3utc) | Ec_IspH in complex with (E)-4-hydroxybut-3-enyl diphosphate | 分子名称: | (3E)-4-hydroxybut-3-en-1-yl trihydrogen diphosphate, 4-hydroxy-3-methylbut-2-enyl diphosphate reductase, IRON/SULFUR CLUSTER | 著者 | Span, I, Wang, K, Wang, W, Zhang, Y, Bacher, A, Eisenreich, W, Li, K, Schulz, C, Oldfield, E, Groll, M. | 登録日 | 2011-11-25 | 公開日 | 2012-09-05 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of acetylene hydratase activity of the iron-sulphur protein IspH. Nat Commun, 3, 2012
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4RN1
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![BU of 4rn1 by Molmil](/molmil-images/mine/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
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![BU of 4rz7 by Molmil](/molmil-images/mine/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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5BYN
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![BU of 5byn by Molmil](/molmil-images/mine/5byn) | Canavalia maritima lectin complexed with synthetic selenoamino acid | 分子名称: | (4R)-4-{[(S)-tert-butoxy(hydroxy)methyl]amino}-5-[(1S)-cyclohex-2-en-1-ylselanyl]pentane-1,1-diol, 1,2-ETHANEDIOL, CADMIUM ION, ... | 著者 | Nobrega, R.B, Silva-Filho, J.C, Kawasoko, C.Y, Rodrigues, O.E.D, Schwab, R.S, Braga, A.L, Delatorre, P, Cavada, B.S. | 登録日 | 2015-06-10 | 公開日 | 2015-11-18 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.651 Å) | 主引用文献 | Canavalia maritima lectin complexed with synthetic selenoamino acid To Be Published
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4RN0
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![BU of 4rn0 by Molmil](/molmil-images/mine/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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6CHW
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![BU of 6chw by Molmil](/molmil-images/mine/6chw) | Estrogen Receptor Alpha Y537S covalently bound to antagonist H3B-5942. | 分子名称: | 1,2-ETHANEDIOL, 4-[(2-{4-[(1E)-1-(1H-indazol-5-yl)-2-phenylbut-1-en-1-yl]phenoxy}ethyl)amino]-N,N-dimethylbutanamide, DIMETHYL SULFOXIDE, ... | 著者 | Larsen, N.A. | 登録日 | 2018-02-23 | 公開日 | 2018-03-21 | 最終更新日 | 2020-02-26 | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | 主引用文献 | Discovery of Selective Estrogen Receptor Covalent Antagonists for the Treatment of ER alphaWTand ER alphaMUTBreast Cancer. Cancer Discov, 8, 2018
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6CIR
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![BU of 6cir by Molmil](/molmil-images/mine/6cir) | |
5C7Y
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![BU of 5c7y by Molmil](/molmil-images/mine/5c7y) | ZHD-Intermediate complex after ZHD crystal soaking in ZEN for 9min | 分子名称: | (1E,10S)-1-(3,5-dihydroxyphenyl)-10-hydroxyundec-1-en-6-one, FORMIC ACID, GLYCEROL, ... | 著者 | Hu, X.-J, Qi, Q, Yang, W.-J. | 登録日 | 2015-06-25 | 公開日 | 2016-06-29 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | A Case Study of Lactonase ZHD To Be Published
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2ZMH
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![BU of 2zmh by Molmil](/molmil-images/mine/2zmh) | Crystal Structure of Rat Vitamin D Receptor Bound to Adamantyl Vitamin D Analogs: Structural Basis for Vitamin D Receptor Antagonism and/or Partial Agonism | 分子名称: | (1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol, Mediator of RNA polymerase II transcription subunit 1, Vitamin D3 receptor | 著者 | Nakabayashi, M, Yamada, S, Tanaka, T, Igarashi, M, Yoshimoto, N, Ikura, T, Ito, N, Makishima, M, Tokiwa, H, DeLuca, H.F, Shimizu, M. | 登録日 | 2008-04-18 | 公開日 | 2008-09-02 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Crystal structures of rat vitamin d receptor bound to adamantyl vitamin d analogs: structural basis for vitamin d receptor antagonism and partial agonism J.Med.Chem., 51, 2008
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5AN7
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![BU of 5an7 by Molmil](/molmil-images/mine/5an7) | Structure of the engineered retro-aldolase RA95.5-8F with a bound 1,3-diketone inhibitor | 分子名称: | (2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one, PHOSPHATE ION, RA95.5-8F | 著者 | Obexer, R, Mittl, P.R.E, Hilvert, D. | 登録日 | 2015-09-04 | 公開日 | 2016-08-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Emergence of a catalytic tetrad during evolution of a highly active artificial aldolase. Nat Chem, 9, 2017
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4AFE
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![BU of 4afe by Molmil](/molmil-images/mine/4afe) | Nek2 bound to hybrid compound 21 | 分子名称: | 1,2-ETHANEDIOL, 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | 著者 | Yeoh, S, Innocenti, P, Hoelder, S, Bayliss, R. | 登録日 | 2012-01-19 | 公開日 | 2012-04-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.597 Å) | 主引用文献 | Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
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4RYV
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![BU of 4ryv by Molmil](/molmil-images/mine/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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5CVV
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![BU of 5cvv by Molmil](/molmil-images/mine/5cvv) | coniferyl alcohol bound monolignol 4-O-methyltransferase 9 | 分子名称: | (Iso)eugenol O-methyltransferase, 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol, S-ADENOSYL-L-HOMOCYSTEINE | 著者 | Cai, Y, Liu, C.-J. | 登録日 | 2015-07-27 | 公開日 | 2015-09-16 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Structure of coniferyl alcohol bound monolignol 4-O-methyltransferase 9 at 1.73 Angstroms resolution To Be Published
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5D3Z
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![BU of 5d3z by Molmil](/molmil-images/mine/5d3z) | Crystal structure of the thioesterase domain of deoxyerythronolide B synthase in complex with a small phosphonate inhibitor | 分子名称: | CALCIUM ION, Erythronolide synthase, modules 5 and 6, ... | 著者 | Bergeret, F, Argyropoulos, P, Boddy, C.N, Schmeing, T.M. | 登録日 | 2015-08-06 | 公開日 | 2015-12-09 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Towards a characterization of the structural determinants of specificity in the macrocyclizing thioesterase for deoxyerythronolide B biosynthesis. Biochim.Biophys.Acta, 1860, 2015
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3ADX
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![BU of 3adx by Molmil](/molmil-images/mine/3adx) | Human PPARgamma ligand-binding domain in complex with indomethacin and nitro-233 | 分子名称: | 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid, INDOMETHACIN, Peroxisome proliferator-activated receptor gamma | 著者 | Waku, T, Shiraki, T, Oyama, T, Morikawa, K. | 登録日 | 2010-01-29 | 公開日 | 2010-12-22 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | The nuclear receptor PPARgamma individually responds to serotonin- and fatty acid-metabolites Embo J., 29, 2010
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