6WYB
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![BU of 6wyb by Molmil](/molmil-images/mine/6wyb) | RTX (Reverse Transcription Xenopolymerase) in complex with an RNA/DNA hybrid | 分子名称: | 1,2-ETHANEDIOL, 3,3',3''-phosphanetriyltripropanoic acid, DNA polymerase, ... | 著者 | Choi, W.S, He, P, Pothukuchy, A, Gollihar, J, Ellington, A.D, Yang, W. | 登録日 | 2020-05-12 | 公開日 | 2020-08-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | How a B family DNA polymerase has been evolved to copy RNA. Proc.Natl.Acad.Sci.USA, 117, 2020
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6EBC
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![BU of 6ebc by Molmil](/molmil-images/mine/6ebc) | OhrB (Organic Hydroperoxide Resistance protein) wild type from Chromobacterium violaceum and reduced by DTT | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHLORIDE ION, Organic hydroperoxide resistance protein | 著者 | Domingos, R.M, Teixeira, R.D, Alegria, T.G.P, Vieira, P.S, Murakami, M.T, Netto, L.E.S. | 登録日 | 2018-08-06 | 公開日 | 2020-02-12 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Substrate and product-assisted catalysis: molecular aspects behind structural switches along Organic Hydroperoxide Resistance Protein catalytic cycle Acs Catalysis, 2020
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5KU1
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![BU of 5ku1 by Molmil](/molmil-images/mine/5ku1) | hMiro1 EF hand and cGTPase domains in the GDP-bound state | 分子名称: | CHLORIDE ION, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | 著者 | Klosowiak, J.L, Focia, P.J, Rice, S.E, Freymann, D.M. | 登録日 | 2016-07-12 | 公開日 | 2016-09-21 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.501 Å) | 主引用文献 | Structural insights into Parkin substrate lysine targeting from minimal Miro substrates. Sci Rep, 6, 2016
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7UXY
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![BU of 7uxy by Molmil](/molmil-images/mine/7uxy) | Isoreticular, interpenetrating co-crystal of protein variant Replication Initiator Protein REPE54 (L53G,Q54G,E55G) and symmetrical expanded duplex (31mer) containing the cognate REPE54 sequence and an additional G-C rich sequence. | 分子名称: | DNA (5'-D(A*CP*CP*CP*GP*GP*AP*CP*CP*TP*GP*TP*P*GP*AP*CP*AP*AP*AP*TP*TP*GP*CP*CP*CP*TP*CP*AP*GP*AP*CP*GP*G)-3'), DNA (5'-D(A*GP*CP*CP*GP*TP*CP*TP*GP*AP*GP*GP*P*GP*CP*AP*AP*TP*TP*TP*GP*TP*CP*AP*CP*AP*GP*GP*TP*CP*CP*GP*G)-3'), MAGNESIUM ION, ... | 著者 | Orun, A.R, Snow, C.D. | 登録日 | 2022-05-06 | 公開日 | 2023-05-17 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (3.15 Å) | 主引用文献 | Modular Protein-DNA Cocrystals as Precise, Programmable Assembly Scaffolds. Acs Nano, 17, 2023
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6ZXB
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5KRA
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![BU of 5kra by Molmil](/molmil-images/mine/5kra) | Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with DDT and DDE | 分子名称: | 1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethenyl]-4-chloranyl-benzene, 1-chloranyl-4-[2,2,2-tris(chloranyl)-1-(4-chlorophenyl)ethyl]benzene, Estrogen receptor, ... | 著者 | Nwachukwu, J.C, Srinivasan, S, Bruno, N.E, Nowak, J, Kojetin, D.J, Elemento, O, Katzenellenbogen, J.A, Nettles, K.W. | 登録日 | 2016-07-07 | 公開日 | 2017-02-15 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.401 Å) | 主引用文献 | Systems Structural Biology Analysis of Ligand Effects on ER alpha Predicts Cellular Response to Environmental Estrogens and Anti-hormone Therapies. Cell Chem Biol, 24, 2017
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5E0A
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![BU of 5e0a by Molmil](/molmil-images/mine/5e0a) | Crystal Structure of the complex of Camel Peptidoglycan Recognition Protein (CPGRP-S) and N-Acetylglucosamine at 2.6 A | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, L(+)-TARTARIC ACID, Peptidoglycan recognition protein 1 | 著者 | Dube, D, Sharma, P, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | 登録日 | 2015-09-28 | 公開日 | 2015-10-14 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Crystal Structure of the complex of Camel Peptidoglycan Recognition Protein (CPGRP-S) and N-Acetylglucosamine at 2.6 A To Be Published
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6X4M
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![BU of 6x4m by Molmil](/molmil-images/mine/6x4m) | Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate (compound 3) | 分子名称: | Peptidyl-prolyl cis-trans isomerase A, tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1,21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate | 著者 | Appleby, T.C, Paulsen, J.L, Schmitz, U, Shivakumar, D. | 登録日 | 2020-05-22 | 公開日 | 2020-06-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis. J.Chem.Inf.Model., 60, 2020
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7PCH
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![BU of 7pch by Molmil](/molmil-images/mine/7pch) | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:2 complex | 分子名称: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | 著者 | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | 登録日 | 2021-08-03 | 公開日 | 2022-04-13 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (2.89 Å) | 主引用文献 | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
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7PCQ
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![BU of 7pcq by Molmil](/molmil-images/mine/7pcq) | Human carboxyhemoglobin bound to Staphylococcus aureus hemophore IsdB - 1:1 complex | 分子名称: | Hemoglobin subunit alpha, Hemoglobin subunit beta, Iron-regulated surface determinant protein B, ... | 著者 | De Bei, O, Gianquinto, E, Chirgadze, D.Y, Hardwick, S.W, Spyrakis, F, Luisi, B.F, Campanini, B. | 登録日 | 2021-08-03 | 公開日 | 2022-04-13 | 最終更新日 | 2024-07-17 | 実験手法 | ELECTRON MICROSCOPY (3.62 Å) | 主引用文献 | Cryo-EM structures of staphylococcal IsdB bound to human hemoglobin reveal the process of heme extraction. Proc.Natl.Acad.Sci.USA, 119, 2022
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4UWI
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![BU of 4uwi by Molmil](/molmil-images/mine/4uwi) | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand | 分子名称: | 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | 著者 | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | 登録日 | 2014-08-12 | 公開日 | 2014-12-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis. J. Med. Chem., 57, 2014
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5I3T
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![BU of 5i3t by Molmil](/molmil-images/mine/5i3t) | Native Structure of the Linalool Dehydratase-Isomerase from Castellaniella defragrans | 分子名称: | 1,3-BUTANEDIOL, CHLORIDE ION, Linalool dehydratase/isomerase, ... | 著者 | LaMattina, J.W, Carlock, M, Koch, D.J, Lanzilotta, W.N. | 登録日 | 2016-02-11 | 公開日 | 2016-06-01 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Native Structure of the Linalool Dehydratase-Isomerase from Castellaniella defragrans To Be Published
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4UWJ
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![BU of 4uwj by Molmil](/molmil-images/mine/4uwj) | Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a capped pyrazole sulphonamide ligand | 分子名称: | 2,6-dichloro-N-(difluoromethyl)-4-[3-(piperidin-4-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide, GLYCYLPEPTIDE N-TETRADECANOYLTRANSFERASE, TETRADECANOYL-COA | 著者 | Robinson, D.A, Brand, S, Norcross, N.R, Thompson, S, Harrison, J.R, Smith, V.C, Torrie, L.S, McElroy, S.P, Hallyburton, I, Norval, S, Stojanovski, L, Simeons, F.R.C, Frearson, J.A, Brenk, R, Fairlamb, A.H, Ferguson, M.A.J, Wyatt, P.G, Gilbert, I.H, Read, K.D. | 登録日 | 2014-08-12 | 公開日 | 2014-12-03 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Lead optimization of a pyrazole sulfonamide series of Trypanosoma brucei N-myristoyltransferase inhibitors: identification and evaluation of CNS penetrant compounds as potential treatments for stage 2 human African trypanosomiasis. J. Med. Chem., 57, 2014
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5I5Y
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7OLB
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![BU of 7olb by Molmil](/molmil-images/mine/7olb) | Crystal structure of Pab-AGOG, an 8-oxoguanine DNA glycosylase from Pyrococcus abyssi | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, CITRIC ACID, ... | 著者 | Coste, F, Goffinont, S, Flament, D, Castaing, B. | 登録日 | 2021-05-19 | 公開日 | 2022-06-01 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Structural and functional determinants of the archaeal 8-oxoguanine-DNA glycosylase AGOG for DNA damage recognition and processing. Nucleic Acids Res., 50, 2022
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6UJ0
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![BU of 6uj0 by Molmil](/molmil-images/mine/6uj0) | Unbound BACE2 mutant structure | 分子名称: | Beta-secretase 2, unidentified polypeptide | 著者 | Yen, Y.C, Ghosh, A.K, Mesecar, A.D. | 登録日 | 2019-10-01 | 公開日 | 2020-10-07 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | A Structure-Based Discovery Platform for BACE2 and the Development of Selective BACE Inhibitors. Acs Chem Neurosci, 12, 2021
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5I9T
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![BU of 5i9t by Molmil](/molmil-images/mine/5i9t) | Caspase 3 V266C | 分子名称: | ACE-ASP-GLU-VAL-ASK, ACETATE ION, Caspase-3 | 著者 | Maciag, J.J, Mackenzie, S.H, Tucker, M.B, Schipper, J.L, Swartz, P.D, Clark, A.C. | 登録日 | 2016-02-20 | 公開日 | 2016-10-26 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Tunable allosteric library of caspase-3 identifies coupling between conserved water molecules and conformational selection. Proc.Natl.Acad.Sci.USA, 113, 2016
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6ZST
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![BU of 6zst by Molmil](/molmil-images/mine/6zst) | Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 3-(3-methoxyquinoxalin-2-yl)propanoic acid | 分子名称: | 3-(3-methoxyquinoxalin-2-yl)propanoic acid, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Fata, F, Silvestri, I, Williams, D.L, Angelucci, F. | 登録日 | 2020-07-16 | 公開日 | 2021-05-19 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Probing the Surface of a Parasite Drug Target Thioredoxin Glutathione Reductase Using Small Molecule Fragments. Acs Infect Dis., 7, 2021
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7MLK
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![BU of 7mlk by Molmil](/molmil-images/mine/7mlk) | Crystal structure of human PI3Ka (p110a subunit) with MMV085400 bound to the active site determined at 2.9 angstroms resolution | 分子名称: | 4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 著者 | Krake, S.H, Martinez, P.D.G, Poggi, M.L, Ferreira, M.S, Aguiar, A.C.C, Souza, G.E, Wenlock, M, Jones, B, Steinbrecher, T, Day, T, McPhail, J, Burke, J, Yeo, T, Mok, S, Uhlemann, A.C, Fidock, D.A, Chen, P, Grodsky, N, Deng, Y.L, Guido, R.V.C, Campbell, S.F, Willis, P.A, Dias, L.C. | 登録日 | 2021-04-28 | 公開日 | 2022-05-04 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.91 Å) | 主引用文献 | Discovery of 2,6-disubstituted pyrazines as potent PI4K inhibitors with antimalarial activity To Be Published
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8BMR
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![BU of 8bmr by Molmil](/molmil-images/mine/8bmr) | Cryo-EM structure of the wild-type solitary ECF module in MSP2N2 lipid nanodiscs in the ATPase open and nucleotide-free conformation | 分子名称: | Energy-coupling factor transporter ATP-binding protein EcfA1, Energy-coupling factor transporter ATP-binding protein EcfA2, Energy-coupling factor transporter transmembrane protein EcfT | 著者 | Thangaratnarajah, C, Rheinberger, J, Paulino, C, Slotboom, D.J. | 登録日 | 2022-11-10 | 公開日 | 2023-08-02 | 最終更新日 | 2024-07-24 | 実験手法 | ELECTRON MICROSCOPY (3.8 Å) | 主引用文献 | Expulsion mechanism of the substrate-translocating subunit in ECF transporters. Nat Commun, 14, 2023
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5DXH
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![BU of 5dxh by Molmil](/molmil-images/mine/5dxh) | p110alpha/p85alpha with compound 5 | 分子名称: | Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate | 著者 | Heffron, T.P, Heald, R.A, Ndubaku, C, Wei, B.Q, Augustin, M, Do, S, Edgar, K, Eigenbrot, C, Friedman, L, Gancia, E, Jackson, P.S, Jones, G, Kolesnikov, A, Lee, L.B, Lesnick, J.D, Lewis, C, McLean, N, Mortle, M, Nonomiya, J, Pang, J, Price, S, Prior, W.W, Salphati, L, Sideris, S, Staben, S, Steinbacher, S, Tsui, V, Wallin, J, Sampath, D, Olivero, A. | 登録日 | 2015-09-23 | 公開日 | 2016-01-27 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | The Rational Design of Selective Benzoxazepin Inhibitors of the alpha-Isoform of Phosphoinositide 3-Kinase Culminating in the Identification of (S)-2-((2-(1-Isopropyl-1H-1,2,4-triazol-5-yl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepin-9-yl)oxy)propanamide (GDC-0326). J.Med.Chem., 59, 2016
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8GF9
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![BU of 8gf9 by Molmil](/molmil-images/mine/8gf9) | Cryo-EM structure of human TRPV1 in cNW11 nanodisc and POPC:POPE:POPG lipids | 分子名称: | (2R)-3-{[(R)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctadecanoate, (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, SODIUM ION, ... | 著者 | Neuberger, A, Nadezhdin, K.D, Sobolevsky, A.I. | 登録日 | 2023-03-07 | 公開日 | 2023-05-10 | 実験手法 | ELECTRON MICROSCOPY (2.58 Å) | 主引用文献 | Human TRPV1 structure and inhibition by the analgesic SB-366791. Nat Commun, 14, 2023
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5L3F
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![BU of 5l3f by Molmil](/molmil-images/mine/5l3f) | LSD1-CoREST1 in complex with polymyxin B | 分子名称: | FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, Polmyxin B, ... | 著者 | Speranzini, V, Rotili, D, Ciossani, G, Pilotto, S, Forgione, M, Lucidi, A, Forneris, F, Velankar, S, Mai, A, Mattevi, A. | 登録日 | 2016-04-10 | 公開日 | 2016-09-21 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Polymyxins and quinazolines are LSD1/KDM1A inhibitors with unusual structural features. Sci Adv, 2, 2016
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8GLB
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![BU of 8glb by Molmil](/molmil-images/mine/8glb) | Selenomethionine Derivatized Citrate Synthase (CitA) in Mycobacterium tuberculosis with Pyruvate | 分子名称: | 1,2-ETHANEDIOL, PYRUVIC ACID, citrate synthase | 著者 | Pathirage, R, Ronning, D, Favrot, L. | 登録日 | 2023-03-21 | 公開日 | 2023-06-07 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Mycobacterium tuberculosis CitA activity is modulated by cysteine oxidation and pyruvate binding. Rsc Med Chem, 14, 2023
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8GMI
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