3BDM
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![BU of 3bdm by Molmil](/molmil-images/mine/3bdm) | yeast 20S proteasome:glidobactin A-complex | 分子名称: | (2E,4E)-N-[(2S,3R)-3-hydroxy-1-[[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-ox obutan-2-yl]dodeca-2,4-dienamide, Proteasome component C1, Proteasome component C11, ... | 著者 | Groll, M, Dudler, R, Kaiser, M. | 登録日 | 2007-11-15 | 公開日 | 2008-04-08 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | A plant pathogen virulence factor inhibits the eukaryotic proteasome by a novel mechanism Nature, 452, 2008
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6Y6U
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![BU of 6y6u by Molmil](/molmil-images/mine/6y6u) | Structure of Pseudomonas aeruginosa Penicillin-Binding Protein 3 (PBP3) in complex with Compound 6 | 分子名称: | 2-(4-hydroxyphenyl)-~{N}-[(2~{S})-2-methyl-4-oxidanyl-1-oxidanylidene-pent-4-en-2-yl]ethanamide, GLYCEROL, Peptidoglycan D,D-transpeptidase FtsI | 著者 | Newman, H, Bellini, D, Dowson, C.G. | 登録日 | 2020-02-27 | 公開日 | 2020-06-24 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Demonstration of the utility of DOS-derived fragment libraries for rapid hit derivatisation in a multidirectional fashion Chem Sci, 11, 2020
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4ZAZ
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![BU of 4zaz by Molmil](/molmil-images/mine/4zaz) | Structure of UbiX Y169F in complex with a covalent adduct formed between reduced FMN and dimethylallyl monophosphate | 分子名称: | 1-deoxy-1-[7,8-dimethyl-5-(3-methylbut-2-en-1-yl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-5-O-phosphono -D-ribitol, PHOSPHATE ION, SODIUM ION, ... | 著者 | White, M.D, Leys, D. | 登録日 | 2015-04-14 | 公開日 | 2015-06-17 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | UbiX is a flavin prenyltransferase required for bacterial ubiquinone biosynthesis. Nature, 522, 2015
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6YAC
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![BU of 6yac by Molmil](/molmil-images/mine/6yac) | Plant PSI-ferredoxin supercomplex | 分子名称: | (1~{S})-3,5,5-trimethyl-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-3,7,12,16-tetramethyl-18-[(4~{S})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-ol, (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, ... | 著者 | Caspy, I, Nelson, N, Shkolnisky, Y, Klaiman, D, Sheinker, A. | 登録日 | 2020-03-12 | 公開日 | 2020-09-30 | 最終更新日 | 2020-10-21 | 実験手法 | ELECTRON MICROSCOPY (2.5 Å) | 主引用文献 | The structure of a triple complex of plant photosystem I with ferredoxin and plastocyanin. Nat.Plants, 6, 2020
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4R5H
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![BU of 4r5h by Molmil](/molmil-images/mine/4r5h) | Crystal structure of sp-Aspartate-Semialdehyde-Dehydrogenase with Nicotinamide-Adenine-Dinucleotide-Phosphate and 3-carboxy-propenyl-phthalic acid | 分子名称: | 1,2-ETHANEDIOL, 3-[(1E)-3-carboxyprop-1-en-1-yl]benzene-1,2-dicarboxylic acid, Aspartate-semialdehyde dehydrogenase, ... | 著者 | Pavlovsky, A.G, Thangavelu, B, Bhansali, P, Viola, R.E. | 登録日 | 2014-08-21 | 公開日 | 2014-12-10 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway. Acta Crystallogr.,Sect.D, 70, 2014
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6YG2
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![BU of 6yg2 by Molmil](/molmil-images/mine/6yg2) | Crystal structure of MKK7 (MAP2K7) in complex with ibrutnib, with covalent and allosteric binding modes | 分子名称: | 1,2-ETHANEDIOL, 1-[(3~{R})-3-[4-azanyl-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, 1-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one, ... | 著者 | Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2020-03-27 | 公開日 | 2020-08-12 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Catalytic Domain Plasticity of MKK7 Reveals Structural Mechanisms of Allosteric Activation and Diverse Targeting Opportunities. Cell Chem Biol, 27, 2020
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4ZI7
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3WNS
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![BU of 3wns by Molmil](/molmil-images/mine/3wns) | Allyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor | 分子名称: | CHLORIDE ION, GLYCEROL, ISOPROPYL ALCOHOL, ... | 著者 | Spencer, E.S, Dale, E.J, Gommans, A.L, Rutledge, M.T, Gamble, A.B, Smith, R.A.J, Wilbanks, S.M, Hampton, M.B, Tyndall, J.D.A. | 登録日 | 2013-12-16 | 公開日 | 2014-03-05 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.658 Å) | 主引用文献 | Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor Eur.J.Med.Chem., 93, 2015
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4R68
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![BU of 4r68 by Molmil](/molmil-images/mine/4r68) | Lactate Dehydrogenase in complex with inhibitor compound 31 | 分子名称: | (1S)-1-phenylethyl (4-chloro-3-{[(4S)-4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohex-1-en-1-yl]sulfanyl}phenyl)acetate, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | 著者 | Eigenbrot, C, Ultsch, M. | 登録日 | 2014-08-22 | 公開日 | 2014-12-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.112 Å) | 主引用文献 | Optimization of 5-(2,6-dichlorophenyl)-3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase. Bioorg.Med.Chem.Lett., 25, 2014
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3WQN
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![BU of 3wqn by Molmil](/molmil-images/mine/3wqn) | Crystal structure of Rv3378c_Y51F with TPP | 分子名称: | (2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate, Diterpene synthase, PHOSPHATE ION | 著者 | Chan, H.C, Feng, X, Ko, T.P, Huang, C.H, Hu, Y, Zheng, Y, Bogue, S, Nakano, C, Hoshino, T, Zhang, L, Lv, P, Liu, W, Crick, D.C, Liang, P.H, Wang, A.H, Oldfield, E, Guo, R.T. | 登録日 | 2014-01-28 | 公開日 | 2014-02-26 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Structure and inhibition of tuberculosinol synthase and decaprenyl diphosphate synthase from Mycobacterium tuberculosis. J.Am.Chem.Soc., 136, 2014
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3WG8
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![BU of 3wg8 by Molmil](/molmil-images/mine/3wg8) | Crystal structure of the abscisic acid receptor PYR1 in complex with an antagonist AS6 | 分子名称: | (2Z,4E)-5-[(1S)-3-(hexylsulfanyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Abscisic acid receptor PYR1 | 著者 | Akiyama, T, Sue, M, Takeuchi, J, Okamoto, M, Muto, T, Endo, A, Nambara, E, Hirai, N, Ohnishi, T, Cutler, S.R, Todoroki, Y, Yajima, S. | 登録日 | 2013-07-31 | 公開日 | 2014-05-07 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Designed abscisic acid analogs as antagonists of PYL-PP2C receptor interactions Nat.Chem.Biol., 10, 2014
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3ZOH
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![BU of 3zoh by Molmil](/molmil-images/mine/3zoh) | Crystal structure of FMN-binding protein (YP_005476) from Thermus thermophilus with bound 1-Cyclohex-2-enone | 分子名称: | FLAVIN MONONUCLEOTIDE, FLAVOREDOXIN, cyclohex-2-en-1-one | 著者 | Pavkov-Keller, T, Steinkellner, G, Gruber, C.C, Steiner, K, Winkler, C, Schwamberger, O, Schwab, H, Faber, K, Gruber, K. | 登録日 | 2013-02-21 | 公開日 | 2014-05-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations. Nat.Commun., 5, 2014
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6BK3
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![BU of 6bk3 by Molmil](/molmil-images/mine/6bk3) | Crystal structure of Os79 from O. sativa in complex with UDP and deoxynivalenol-3-glucoside (glucose moitey not resolved) | 分子名称: | (3alpha,7alpha)-3,7,15-trihydroxy-12,13-epoxytrichothec-9-en-8-one, UDP-glycosyltransferase 79, URIDINE-5'-DIPHOSPHATE | 著者 | Wetterhorn, K, Gabardi, K, Rayment, I. | 登録日 | 2017-11-07 | 公開日 | 2017-11-29 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.17 Å) | 主引用文献 | Determinants and Expansion of Specificity in a Trichothecene UDP-Glucosyltransferase from Oryza sativa. Biochemistry, 56, 2017
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2ZK5
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![BU of 2zk5 by Molmil](/molmil-images/mine/2zk5) | Human peroxisome proliferator-activated receptor gamma ligand binding domain complexed with nitro-233 | 分子名称: | 3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid, Peroxisome proliferator-activated receptor gamma | 著者 | Waku, T, Shiraki, T, Oyama, T, Fujimoto, Y, Morikawa, K. | 登録日 | 2008-03-12 | 公開日 | 2009-02-24 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Structural insight into PPARgamma activation through covalent modification with endogenous fatty acids J.Mol.Biol., 385, 2009
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3ZSO
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![BU of 3zso by Molmil](/molmil-images/mine/3zso) | Small molecule inhibitors of the LEDGF site of HIV type 1 integrase identified by fragment screening and structure based design | 分子名称: | 5-{[(2-{[bis(4-methoxyphenyl)methyl]carbamoyl}benzyl)(prop-2-en-1-yl)amino]methyl}-1,3-benzodioxole-4-carboxylic acid, ACETIC ACID, INTEGRASE, ... | 著者 | Peat, T.S, Newman, J, Rhodes, D.I, Deadman, J.J, Vandergraaff, N, Le, G, Jones, E.D, Smith, J.A, Coates, J.A.V, Thienthong, N, Dolezal, O, Ryan, J.H, Savage, G.P, Francis, C.L. | 登録日 | 2011-06-30 | 公開日 | 2012-07-11 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Small Molecule Inhibitors of the Ledgf Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design. Plos One, 7, 2012
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3AU1
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![BU of 3au1 by Molmil](/molmil-images/mine/3au1) | Crystal structure of mouse CD1d in complex with ganglioside GD3 | 分子名称: | (7Z,15E,17E)-N-[(2S,3S,4E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosa-7,15,17-trienamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | 著者 | Roisman, L.C, Rossjohn, J. | 登録日 | 2011-01-28 | 公開日 | 2011-10-12 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | A molecular basis for NKT cell recognition of CD1d-self-antigen Immunity, 34, 2011
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6C64
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6C1E
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![BU of 6c1e by Molmil](/molmil-images/mine/6c1e) | NavAb NormoPP mutant | 分子名称: | (3ALPHA,5ALPHA,7ALPHA,8ALPHA,12ALPHA,14BETA,17ALPHA)-3,7,12-TRIHYDROXYCHOL-1-EN-24-AMIDE, 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 5-BETA-24-NOR-CHOLANE-3(ALPHA),7(ALPHA),12(ALPHA)-TRIOL, ... | 著者 | Catterall, W.A, Zheng, N, Jiang, D, Gamal El-Din, T.M. | 登録日 | 2018-01-04 | 公開日 | 2018-05-16 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | 主引用文献 | Structural basis for gating pore current in periodic paralysis. Nature, 557, 2018
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3ZOG
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![BU of 3zog by Molmil](/molmil-images/mine/3zog) | Crystal structure of FMN-binding protein (NP_142786.1) from Pyrococcus horikoshii with bound 1-Cyclohex-2-enone | 分子名称: | FLAVIN MONONUCLEOTIDE, FMN-BINDING PROTEIN, cyclohex-2-en-1-one | 著者 | Pavkov-Keller, T, Steinkellner, G, Gruber, C.C, Steiner, K, Winkler, C, Schwamberger, O, Schwab, H, Faber, K, Gruber, K. | 登録日 | 2013-02-21 | 公開日 | 2014-05-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Identification of Promiscuous Ene-Reductase Activity by Mining Structural Databases Using Active Site Constellations. Nat.Commun., 5, 2014
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6C6P
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![BU of 6c6p by Molmil](/molmil-images/mine/6c6p) | Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and NB-598 | 分子名称: | (2E)-N-({3-[([3,3'-bithiophen]-5-yl)methoxy]phenyl}methyl)-N-ethyl-6,6-dimethylhept-2-en-4-yn-1-amine, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Padyana, A.K, Jin, L. | 登録日 | 2018-01-19 | 公開日 | 2019-01-16 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structure and inhibition mechanism of the catalytic domain of human squalene epoxidase. Nat Commun, 10, 2019
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6YF1
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![BU of 6yf1 by Molmil](/molmil-images/mine/6yf1) | FKBP12 in complex with the BMP potentiator compound 8 at 1.12A resolution | 分子名称: | (1aR,3R,5S,6R,7S,9R,10R,17aS,20S,21R,22S,25R,25aR)-25-Ethyl-10,22-dihydroxy-20-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-5,7-dimethoxy-1a,3,9,21-tetramethyloctadecahydro-2H-6,10-epoxyoxireno[p]pyrido[2,1-c][1,4]oxazacyclotricosine-11,12,18,24(1aH,14H)-tetrone, Peptidyl-prolyl cis-trans isomerase FKBP1A | 著者 | Kallen, J. | 登録日 | 2020-03-25 | 公開日 | 2021-03-10 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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6YF2
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![BU of 6yf2 by Molmil](/molmil-images/mine/6yf2) | FKBP12 in complex with the BMP potentiator compound 6 at 1.03A resolution | 分子名称: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-23,25-dimethoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14-bis(oxidanyl)-17-(2-oxidanylidenepropyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | 著者 | Kallen, J. | 登録日 | 2020-03-25 | 公開日 | 2021-03-10 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | 主引用文献 | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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6YF3
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![BU of 6yf3 by Molmil](/molmil-images/mine/6yf3) | FKBP12 in complex with the BMP potentiator compound 10 at 1.00A resolution | 分子名称: | (1~{R},9~{S},12~{S},13~{R},14~{S},17~{R},18~{E},21~{S},23~{S},24~{R},25~{S},27~{R})-17-ethyl-25-methoxy-12-[(~{E})-1-[(1~{R},3~{R},4~{R})-3-methoxy-4-oxidanyl-cyclohexyl]prop-1-en-2-yl]-13,19,21,27-tetramethyl-1,14,23-tris(oxidanyl)-11,28-dioxa-4-azatricyclo[22.3.1.0^{4,9}]octacos-18-ene-2,3,10,16-tetrone, CADMIUM ION, CHLORIDE ION, ... | 著者 | Kallen, J. | 登録日 | 2020-03-25 | 公開日 | 2021-03-10 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1 Å) | 主引用文献 | Phenotypic screen identifies calcineurin-sparing FK506 analogs as BMP potentiators for treatment of acute kidney injury. Cell Chem Biol, 28, 2021
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6BI8
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![BU of 6bi8 by Molmil](/molmil-images/mine/6bi8) | |
4PBT
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![BU of 4pbt by Molmil](/molmil-images/mine/4pbt) | Crystal structure of the M. jannaschii G2 tRNA synthetase variant bound to 4-trans-cyclooctene-amidopheylalanine (Tco-amF) | 分子名称: | 1-ETHOXY-2-(2-ETHOXYETHOXY)ETHANE, 4-{[(1R,4E)-cyclooct-4-en-1-ylcarbonyl]amino}-L-phenylalanine, GLYCEROL, ... | 著者 | Cooley, R.B, Karplus, P.A, Mehl, R.A. | 登録日 | 2014-04-13 | 公開日 | 2014-07-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Gleaning Unexpected Fruits from Hard-Won Synthetases: Probing Principles of Permissivity in Non-canonical Amino Acid-tRNA Synthetases. Chembiochem, 15, 2014
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