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PDB: 1028 件
7H8K
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BU of 7h8k by Molmil
Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z56791928 (CHIKV_MacB-x1203)
分子名称: 1-methyl-1H-benzimidazol-2-amine, 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 (1.54 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7H90
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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 Z1378432729 (CHIKV_MacB-x1337)
分子名称: 1-benzofuran-2-sulfonamide, 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 (1.45 Å)
主引用文献Group deposition for crystallographic fragment screening of Chikungunya virus nsP3 macrodomain
To Be Published
7HIG
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BU of 7hig by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1165350851 (CHIKV_MacB-x1495)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(2-hydroxyethyl)-5-methyl-1,2-dihydro-3H-pyrazol-3-one, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.39 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HII
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Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z19674820 (CHIKV_MacB-x1734)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-HYDROXY-BENZOIC ACID METHYL ESTER, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIK
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Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z19674820 (CHIKV_MacB-x1742)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-HYDROXY-BENZOIC ACID METHYL ESTER, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIA
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Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0014722-001 (CHIKV_MacB-x2182)
分子名称: (2S,3S)-3-(4-bromophenyl)-2-methyl-3-[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]propanoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.54 Å)
主引用文献Group deposition of Chikungunya virus nsP3 macrodomain in complex with SARS-CoV-2 NSP3 Macrodomain inhibitors
To Be Published
7HIB
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Group deposition of Chikungunya virus nsP3 macrodomain in complex with inhibitors -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with ASAP-0015381-001 (CHIKV_MacB-x2183)
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, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Group deposition of Chikungunya virus nsP3 macrodomain in complex with SARS-CoV-2 NSP3 Macrodomain inhibitors
To Be Published
7HIH
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BU of 7hih by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z3219959731 and Z4628744292 (CHIKV_MacB-x1689)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(4-methyl-1H-pyrazol-5-yl)pyridine, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIC
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BU of 7hic by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z1267773765 (CHIKV_MacB-x1483)
分子名称: (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.68 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HID
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BU of 7hid by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z50145861 (CHIKV_MacB-x1487)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, 5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIE
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BU of 7hie by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z905065822 (CHIKV_MacB-x1488)
分子名称: (5R)-1,3,7-triazaspiro[4.5]decane-2,4-dione, (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIF
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BU of 7hif by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1041785508 and Z33546965 (CHIKV_MacB-x1491)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-(1,3-thiazol-2-yl)-1H-1,2,4-triazole, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.51 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
7HIJ
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BU of 7hij by Molmil
Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain -- Crystal structure of Chikungunya virus nsP3 macrodomain in complex with Z1741976468, Z362020366 and Z4628744292 (CHIKV_MacB-x1739)
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(4-methyl-1H-pyrazol-5-yl)pyridine, CHLORIDE ION, ...
著者Aschenbrenner, J.C, Fairhead, M, Godoy, A.S, Balcomb, B.H, Capkin, E, Chandran, A.V, Golding, M, Koekemoer, L, Lithgo, R.M, Marples, P.G, Ni, X, Thompson, W, Tomlinson, C.W.E, Wild, C, Winokan, M, Xavier, M.-A.E, Fearon, D, von Delft, F.
登録日2024-10-02
公開日2024-10-16
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Group deposition for combi-soaks of Chikungunya virus nsP3 macrodomain
To Be Published
1KEZ
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BU of 1kez by Molmil
Crystal Structure of the Macrocycle-forming Thioesterase Domain of Erythromycin Polyketide Synthase (DEBS TE)
分子名称: ERYTHRONOLIDE SYNTHASE
著者Tsai, S.-C, Miercke, L.J.W, Krucinski, J, Gokhale, R, Chen, J.C.-H, Foster, P.G, Cane, D.E, Khosla, C, Stroud, R.M.
登録日2001-11-19
公開日2002-01-09
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal structure of the macrocycle-forming thioesterase domain of the erythromycin polyketide synthase: versatility from a unique substrate channel.
Proc.Natl.Acad.Sci.USA, 98, 2001
1OSF
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BU of 1osf by Molmil
Human Hsp90 in complex with 17-desmethoxy-17-N,N-Dimethylaminoethylamino-Geldanamycin
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN, ACETIC ACID, ...
著者Jez, J.M, Chen, J.C.-H, Rastelli, G, Stroud, R.M, Santi, D.V.
登録日2003-03-19
公開日2003-05-27
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Crystal Structure and Molecular Modeling of 17-DMAG in Complex with Human Hsp90
Chem.Biol., 10, 2003
2NUB
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BU of 2nub by Molmil
Structure of Aquifex aeolicus Argonuate
分子名称: Argonaute
著者Rashid, U.J, Paterok, D, Koglin, A, Gohlke, H, Piehler, J, Chen, J.C.-H.
登録日2006-11-09
公開日2007-02-06
最終更新日2023-10-25
実験手法X-RAY DIFFRACTION (3.2 Å)
主引用文献Structure of Aquifex aeolicus argonaute highlights conformational flexibility of the PAZ domain as a potential regulator of RNA-induced silencing complex function.
J.Biol.Chem., 282, 2007
4FC1
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BU of 4fc1 by Molmil
Ultra-high resolution neutron structure of crambin at room-temperature
分子名称: Crambin
著者Kovalevsky, A.Y, Chen, J.C.-H.
登録日2012-05-23
公開日2012-09-19
最終更新日2018-06-06
実験手法NEUTRON DIFFRACTION (1.1 Å)
主引用文献Direct observation of hydrogen atom dynamics and interactions by ultrahigh resolution neutron protein crystallography.
Proc.Natl.Acad.Sci.USA, 109, 2012
5VG1
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BU of 5vg1 by Molmil
Neutron crystallographic structure of a Jonesia denitrificans lytic polysaccharide monooxygenase
分子名称: COPPER (II) ION, Chitinase, PEROXIDE ION
著者Bacik, J.-P, Unkefer, C.J, Chen, J.C.H.
登録日2017-04-10
公開日2017-05-24
最終更新日2024-10-30
実験手法NEUTRON DIFFRACTION (2.1 Å)
主引用文献Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation.
Biochemistry, 56, 2017
5VG0
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BU of 5vg0 by Molmil
Room temperature X-ray crystallographic structure of a Jonesia denitrificans lytic polysaccharide monooxygenase at 1.1 angstrom resolution.
分子名称: COPPER (II) ION, Chitinase, PEROXIDE ION
著者Bacik, J.-P, Unkefer, C.J, Chen, J.C.H.
登録日2017-04-10
公開日2017-05-24
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Neutron and Atomic Resolution X-ray Structures of a Lytic Polysaccharide Monooxygenase Reveal Copper-Mediated Dioxygen Binding and Evidence for N-Terminal Deprotonation.
Biochemistry, 56, 2017
6LN1
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BU of 6ln1 by Molmil
A natural inhibitor of DYRK1A for treatment of diabetes mellitus
分子名称: 1,3,5,8-tetrakis(oxidanyl)xanthen-9-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Li, H, Chen, L.X, Zheng, M.Z, Zhang, Q.Z, Zhang, C.L, Wu, C.R, Yang, K.Y, Song, Z.R, Wang, Q.Q, Li, C, Zhou, Y.R, Chen, J.C.
登録日2019-12-28
公開日2021-10-06
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.699 Å)
主引用文献A natural DYRK1A inhibitor as a potential stimulator for beta-cell proliferation in diabetes.
Clin Transl Med, 11, 2021
3G80
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BU of 3g80 by Molmil
Nodamura virus protein b2, RNA-binding domain
分子名称: Protein B2
著者Korber, S, Shaik Syed Ali, P, Chen, J.C.
登録日2009-02-11
公開日2010-01-05
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structure of the RNA-Binding Domain of Nodamura Virus Protein B2, a Suppressor of RNA Interference.
Biochemistry, 48, 2009
3BYC
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BU of 3byc by Molmil
Joint neutron and X-ray structure of diisopropyl fluorophosphatase. Deuterium occupancies are 1-Q, where Q is occupancy of H
分子名称: CALCIUM ION, Diisopropyl-fluorophosphatase
著者Blum, M.-M, Mustyakimov, M, Ruterjans, H, Schoenborn, B.P, Langan, P, Chen, J.C.-H.
登録日2008-01-15
公開日2009-01-27
最終更新日2024-02-21
実験手法NEUTRON DIFFRACTION (2.2 Å), X-RAY DIFFRACTION
主引用文献Rapid determination of hydrogen positions and protonation states of diisopropyl fluorophosphatase by joint neutron and X-ray diffraction refinement.
Proc.Natl.Acad.Sci.Usa, 106, 2009
8W7R
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BU of 8w7r by Molmil
H. walsbyi bacteriorhodopsin mutant - W94F
分子名称: (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Bacteriorhodopsin-I, GLYCEROL, ...
著者Li, G.Y, Chen, J.C, Yang, C.S.
登録日2023-08-31
公開日2024-10-02
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.503 Å)
主引用文献Crystal structure of H. walsbyi bacteriorhodopsin mutant - W94F at 2.38 Angstroms resolution.
To Be Published
2GVX
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BU of 2gvx by Molmil
Structure of diisopropyl fluorophosphatase (DFPase), mutant D229N / N175D
分子名称: CALCIUM ION, diisopropyl fluorophosphatase
著者Blum, M.-M, Lohr, F, Richardt, A, Ruterjans, H, Chen, J.C.-H.
登録日2006-05-03
公開日2006-09-19
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Binding of a Designed Substrate Analogue to Diisopropyl Fluorophosphatase: Implications for the Phosphotriesterase Mechanism
J.Am.Chem.Soc., 128, 2006
3KGG
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BU of 3kgg by Molmil
X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): Perdeuteration of proteins for neutron diffraction
分子名称: CALCIUM ION, Diisopropyl-fluorophosphatase
著者Blum, M.-M, Tomanicek, S.J, John, H, Hanson, B.L, terjans, H.R, Schoenborn, B.P, Langan, P, Chen, J.C.-H.
登録日2009-10-29
公開日2010-04-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): perdeuteration of proteins for neutron diffraction.
Acta Crystallogr.,Sect.F, 66, 2010

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件を2024-11-06に公開中

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