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PDB: 41371 件
7H7U
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BU of 7h7u by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with POB0112 (CHIKV_MacB-x0997)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
5LY8
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Structure of the CBM2 module of Lactobacillus casei BL23 phage J-1 evolved Dit.
分子名称: MAGNESIUM ION, Tail component
著者Cambillau, C, Spinelli, S, Dieterle, M.-E, Piuri, M.
登録日2016-09-26
公開日2017-03-22
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.28 Å)
主引用文献Evolved distal tail carbohydrate binding modules of Lactobacillus phage J-1: a novel type of anti-receptor widespread among lactic acid bacteria phages.
Mol. Microbiol., 104, 2017
4XUG
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BU of 4xug by Molmil
Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) inhibitor in the alpha site and ammonium ion in the metal coordination site.
分子名称: 1,2-ETHANEDIOL, 2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE, AMMONIUM ION, ...
著者Hilario, E, Caulkins, B.G, Young, R.P, Niks, D, Dunn, M.F, Mueller, L.J, Fan, L.
登録日2015-01-25
公開日2016-01-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Crystal structure of Tryptophan Synthase from Salmonella typhimurium in complex with 2-({[4-(Trifluoromethoxy)Phenyl]Sulfonyl}Amino)Ethyl Dihydrogen Phosphate (F9F) inhibitor in the alpha site and ammonium ion in the metal coordination site.
To Be Published
7H83
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BU of 7h83 by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741982125 (CHIKV_MacB-x1118)
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, Non-structural protein 3, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7H8H
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BU of 7h8h by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z89269461 (CHIKV_MacB-x1188)
分子名称: (5S)-1-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
4XUF
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BU of 4xuf by Molmil
Crystal structure of the FLT3 kinase domain bound to the inhibitor quizartinib (AC220)
分子名称: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-{7-[2-(morpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl}phenyl)urea, Receptor-type tyrosine-protein kinase FLT3
著者Zorn, J.A, Wang, Q, Fujimura, E, Barros, T, Kuriyan, J.
登録日2015-01-25
公開日2015-04-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Crystal Structure of the FLT3 Kinase Domain Bound to the Inhibitor Quizartinib (AC220).
Plos One, 10, 2015
8PUI
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BU of 8pui by Molmil
human PHOX2B C-terminal domain including the polyA fragment at 298K
分子名称: Paired mesoderm homeobox protein 2B
著者Anton, R, Trevino, M.A, Pantoja-Uceda, D, Felix, S, Babu, M, Cabrita, E.J, Zweckstetter, M, Tinnefeld, P, Vera, A.M, Oroz, J.
登録日2023-07-17
公開日2024-03-13
実験手法SOLUTION NMR
主引用文献Alternative low-populated conformations prompt phase transitions in polyalanine repeat expansions.
Nat Commun, 15, 2024
7H8Z
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BU of 7h8z by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104511114 (CHIKV_MacB-x1335)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(methylsulfanyl)aniline, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7H9I
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BU of 7h9i by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z68590124 (CHIKV_MacB-x1445)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.49 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
5IOF
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BU of 5iof by Molmil
Structure of the transmembrane domain of the transporter SLC26Dg
分子名称: Sulphate transporter
著者Dutzler, R, Geertsma, E.R.G, Shaik, F.R.
登録日2016-03-08
公開日2016-03-16
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (4.2 Å)
主引用文献Structure of a prokaryotic fumarate transporter reveals the architecture of the SLC26 family.
Nat. Struct. Mol. Biol., 22, 2015
7TN1
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BU of 7tn1 by Molmil
Multistate design to stabilize viral class I fusion proteins
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Fusion glycoprotein F0
著者Huang, J, Banerjee, A, Gonzalez, K, Mousa, J, Strauch, E.
登録日2022-01-20
公開日2023-07-12
最終更新日2024-07-24
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献A general computational design strategy for stabilizing viral class I fusion proteins.
Nat Commun, 15, 2024
1TYS
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BU of 1tys by Molmil
WATER-MEDIATED SUBSTRATE(SLASH)PRODUCT DISCRIMINATION: THE PRODUCT COMPLEX OF THYMIDYLATE SYNTHASE AT 1.83 ANGSTROMS
分子名称: DIHYDROFOLIC ACID, THYMIDINE-5'-PHOSPHATE, THYMIDYLATE SYNTHASE
著者Fauman, E, Rutenber, E, Stroud, R.
登録日1993-05-07
公開日1994-06-22
最終更新日2024-06-05
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Water-mediated substrate/product discrimination: the product complex of thymidylate synthase at 1.83 A.
Biochemistry, 33, 1994
7H6O
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BU of 7h6o by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1102357527 (CHIKV_MacB-x0300)
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7H7C
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BU of 7h7c by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z31504642 (CHIKV_MacB-x0692)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-methoxy-N-phenylacetamide, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7MON
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BU of 7mon by Molmil
Structure of human RIPK3-MLKL complex
分子名称: Mixed lineage kinase domain-like protein, N-[4-({2-[(cyclopropanecarbonyl)amino]pyridin-4-yl}oxy)-3-fluorophenyl]-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 3
著者Meng, Y, Davies, K.A, Czabotar, P.E, Murphy, J.M.
登録日2021-05-03
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Human RIPK3 maintains MLKL in an inactive conformation prior to cell death by necroptosis.
Nat Commun, 12, 2021
7H7O
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BU of 7h7o by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z952016136 (CHIKV_MacB-x0894)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-chloro-1H-benzimidazole, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7H7X
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Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with NCL-00024672 (CHIKV_MacB-x1091)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
8PTL
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BU of 8ptl by Molmil
human PHOX2B C-terminal domain including the polyA fragment at 278K
分子名称: Paired mesoderm homeobox protein 2B
著者Anton, R, Trevino, M.A, Pantoja-Uceda, D, Felix, S, Babu, M, Cabrita, E.J, Zweckstetter, M, Tinnefeld, P, Vera, A.M, Oroz, J.
登録日2023-07-14
公開日2024-03-13
実験手法SOLUTION NMR
主引用文献Alternative low-populated conformations prompt phase transitions in polyalanine repeat expansions.
Nat Commun, 15, 2024
6UB0
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BU of 6ub0 by Molmil
Crystal structure of a GH128 (subgroup III) curdlan-specific exo-beta-1,3-glucanase from Blastomyces gilchristii (BgGH128_III) in complex with laminaribiose at -2 and -1 subsites
分子名称: Glyco_hydro_cc domain-containing protein, beta-D-glucopyranose-(1-3)-alpha-D-glucopyranose
著者Costa, P.A.C.R, Santos, C.R, Domingues, M.N, Lima, E.A, Mandelli, F, Murakami, M.T.
登録日2019-09-11
公開日2020-05-20
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structural insights into beta-1,3-glucan cleavage by a glycoside hydrolase family.
Nat.Chem.Biol., 16, 2020
5IR4
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Crystal structure of wild-type bacterial lipoxygenase from Pseudomonas aeruginosa PA-LOX with space group C2221 at 1.48 A resolution
分子名称: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, Arachidonate 15-lipoxygenase, CHLORIDE ION, ...
著者Kalms, J, Banthiya, S, Galemou Yoga, E, Kuhn, H, Scheerer, P.
登録日2016-03-12
公開日2016-08-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa.
Biochim.Biophys.Acta, 1861, 2016
7LXJ
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Bacillus cereus DNA glycosylase AlkD bound to a duocarmycin SA-adenine nucleobase adduct and DNA containing an abasic site
分子名称: CALCIUM ION, DNA (5'-D(*AP*GP*CP*AP*AP*(ORP)P*GP*GP*C)-3'), DNA (5'-D(*TP*GP*CP*CP*TP*TP*TP*GP*C)-3'), ...
著者Mullins, E.A, Eichman, B.F.
登録日2021-03-03
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Structural evolution of a DNA repair self-resistance mechanism targeting genotoxic secondary metabolites.
Nat Commun, 12, 2021
7H8D
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BU of 7h8d by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z281773378 (CHIKV_MacB-x1175)
分子名称: 4-(4-methoxyphenyl)-1,2,3,6-tetrahydropyridine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
6S0V
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The crystal structure of kanamycin B dioxygenase (KanJ) from Streptomyces kanamyceticus in complex with nickel, neamine and sulfate
分子名称: (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside, Kanamycin B dioxygenase, NICKEL (II) ION, ...
著者Mrugala, B, Niedzialkowska, E, Minor, W, Borowski, T.
登録日2019-06-18
公開日2020-07-08
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献A study on the structure, mechanism, and biochemistry of kanamycin B dioxygenase (KanJ)-an enzyme with a broad range of substrates.
Febs J., 288, 2021
7H8S
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Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z104507896 (CHIKV_MacB-x1298)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CAFFEINE, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7H96
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Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z440625162 (CHIKV_MacB-x1379)
分子名称: 2,3-dihydro-1,4-benzodioxin-5-ylmethanol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Dolci, I, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Oliva, G, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-04-26
公開日2024-05-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published

227344

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