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PDB: 107 件
8IFP
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1
分子名称: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
著者Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2023-02-19
公開日2023-10-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IFT
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10
分子名称: (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5
著者Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2023-02-19
公開日2023-10-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IFR
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3
分子名称: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
著者Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2023-02-19
公開日2023-10-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IGX
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432)
分子名称: (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5
著者Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2023-02-21
公開日2023-10-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IGY
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SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir
分子名称: (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
著者Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2023-02-21
公開日2023-10-18
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.96 Å)
主引用文献Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
7X6K
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w
分子名称: 1H-indole-2-carbaldehyde, 3C-like proteinase
著者Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y.
登録日2022-03-07
公開日2022-07-06
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
7X6J
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3af
分子名称: 3C-like proteinase, quinoline-2-carboxylic acid
著者Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y.
登録日2022-03-07
公開日2022-07-06
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
7FCZ
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Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor
分子名称: N-[(3S)-7-(2-cyclopropylethynyl)-5-methyl-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1
著者Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2021-07-15
公開日2022-01-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.21 Å)
主引用文献Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Angew.Chem.Int.Ed.Engl., 61, 2022
7FD0
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Crystal Structure of human RIPK1 kinase domain in complex with a novel inhibitor
分子名称: N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide, Receptor-interacting serine/threonine-protein kinase 1
著者Su, H.X, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
登録日2021-07-15
公開日2022-01-19
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Potent and Selective RIPK1 Inhibitors Targeting Dual-Pockets for the Treatment of Systemic Inflammatory Response Syndrome and Sepsis.
Angew.Chem.Int.Ed.Engl., 61, 2022
7VVT
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SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor
分子名称: 3C-like proteinase, N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide
著者Su, H, Nie, T, Li, M, Xu, Y.
登録日2021-11-08
公開日2022-03-02
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.51 Å)
主引用文献In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease.
Eur.J.Med.Chem., 231, 2022
8GTW
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-26
分子名称: (2S)-4-(3,4-dichlorophenyl)-1-[(2-oxidanylidene-1H-quinolin-4-yl)carbonyl]-N-[3,3,3-tris(fluoranyl)propyl]piperazine-2-carboxamide, 3C-like proteinase
著者Su, H.X, Nie, T.Q, Xie, H, Li, M.J, Xu, Y.C.
登録日2022-09-08
公開日2023-09-13
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Development of novel inhibitors against SARS-CoV-2 3CLpro
To Be Published
8GTV
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SARS-CoV-2 3CL protease (3CLpro) in complex with compound JZD-07
分子名称: 3C-like proteinase, 4-[(2~{S})-4-(3,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)piperazin-1-yl]carbonyl-1~{H}-quinolin-2-one
著者Su, H.X, Nie, T.Q, Xie, H, Li, M.J, Xu, Y.C.
登録日2022-09-08
公開日2023-09-13
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Development of novel inhibitors against SARS-CoV-2 3CLpro
To Be Published
3H9U
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S-adenosyl homocysteine hydrolase (SAHH) from Trypanosoma brucei
分子名称: ADENOSINE, Adenosylhomocysteinase, GLYCEROL, ...
著者Siponen, M.I, Schutz, P, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kragh Nielsen, T, Kotenyova, T, Kotzsch, A, Moche, M, Nordlund, P, Nyman, T, Persson, C, Sagemark, J, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schueler, H, Structural Genomics Consortium (SGC)
登録日2009-04-30
公開日2009-09-29
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of S-adenosyl homocysteine hydrolase (SAHH) from Trypanosoma brucei
To be Published
3HFS
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Structure of apo anthocyanidin reductase from vitis vinifera
分子名称: Anthocyanidin reductase, CHLORIDE ION
著者Gargouri, M, Mauge, C, Langlois d'Estaintot, B, Granier, T, Manigan, C, Gallois, B.
登録日2009-05-12
公開日2009-09-01
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.17 Å)
主引用文献Structure and epimerase activity of anthocyanidin reductase from Vitis vinifera.
Acta Crystallogr.,Sect.D, 65, 2009
4WE3
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STRUCTURE OF THE BINARY COMPLEX OF A ZINGIBER OFFICINALE DOUBLE BOND REDUCTASE IN COMPLEX WITH NADP MONOCLINIC CRYSTAL FORM
分子名称: Double Bond Reductase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
著者Collery, J, Langlois d'Estaintot, B, Buratto, J, Granier, T, Gallois, B, Willis, M.A, Sang, Y, Flores-Sanchez, I.J, Gang, D.R.
登録日2014-09-09
公開日2015-09-30
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献STRUCTURE OF ZINGIBER OFFICINALE DOUBLE BOND REDUCTASE
to be published
3HNG
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Crystal structure of VEGFR1 in complex with N-(4-Chlorophenyl)-2-((pyridin-4-ylmethyl)amino)benzamide
分子名称: CHLORIDE ION, N-(4-chlorophenyl)-2-[(pyridin-4-ylmethyl)amino]benzamide, Vascular endothelial growth factor receptor 1
著者Tresaugues, L, Roos, A, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Moche, M, Nyman, T, Persson, C, Kragh-Nielsen, T, Kotzch, A, Sagemark, J, Schueler, H, Schutz, P, Siponen, M.I, Svensson, L, Thorsell, A.G, Van der Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC)
登録日2009-05-31
公開日2009-06-30
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal structure of VEGFR1 in complex with N-(4-Chlorophenyl)-2-((pyridin-4-ylmethyl)amino)benzamide
To be Published
5A24
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Crystal structure of Dionain-1, the major endopeptidase in the Venus flytrap digestive juice
分子名称: DIONAIN-1, N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LEUCYLAMINO-BUTYL]-GUANIDINE, PHOSPHATE ION
著者Risor, M.W, Thomsen, L.R, Sanggaard, K.W, Nielsen, T.A, Thogersen, I.B, Lukassen, M.V, Rossen, L, Garcia-Ferrer, I, Guevara, T, Meinjohanns, E, Nielsen, N.C, Gomis-Ruth, F.X, Enghild, J.J.
登録日2015-05-12
公開日2015-12-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Enzymatic and Structural Characterization of the Major Endopeptidase in the Venus Flytrap Digestion Fluid.
J.Biol.Chem., 291, 2016
3I35
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Human SH3 domain of protein LASP1
分子名称: LIM and SH3 domain protein 1
著者Siponen, M.I, Roos, A.K, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Kotzsch, A, Kragh Nielsen, T, Moche, M, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Schutz, P, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC)
登録日2009-06-30
公開日2009-09-08
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献Human SH3 domain of protein LASP1
TO BE PUBLISHED
3HKV
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Human poly(ADP-ribose) polymerase 10, catalytic fragment in complex with an inhibitor 3-aminobenzamide
分子名称: 3-aminobenzamide, PHOSPHATE ION, Poly [ADP-ribose] polymerase 10, ...
著者Karlberg, T, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kotenyova, T, Kotzsch, A, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Sagemark, J, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC)
登録日2009-05-26
公開日2009-06-16
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Human Poly(Adp-Ribose) Polymerase 10, Catalytic Fragment in Complex with an Inhibitor 3-Aminobenzamide
To be Published
3IHJ
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Human alanine aminotransferase 2 in complex with PLP
分子名称: Alanine aminotransferase 2, PHOSPHATE ION, PYRIDOXAL-5'-PHOSPHATE
著者Wisniewska, M, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Kotzsch, A, Moche, M, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Schutz, P, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC)
登録日2009-07-30
公開日2009-08-18
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Human glutamate pyruvate transaminase 2
To be Published
3IQ2
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Human sorting nexin 7, phox homology (PX) domain
分子名称: GLYCEROL, SULFATE ION, Sorting nexin-7
著者Karlberg, T, Wisniewska, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Kotenyova, T, Kotzsch, A, Kraulis, P, Nielsen, T.K, Moche, M, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Schutz, P, Siponen, M.I, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Schuler, H, Structural Genomics Consortium (SGC)
登録日2009-08-19
公開日2009-09-08
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Human Sorting Nexin 7, Phox Homology (Px) Domain
To be Published
3IHY
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Human PIK3C3 crystal structure
分子名称: Phosphatidylinositol 3-kinase catalytic subunit type 3
著者Siponen, M.I, Tresaugues, L, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Kotzsch, A, Kragh Nielsen, T, Moche, M, Nyman, T, Persson, C, Roos, A.K, Sagemark, J, Schueler, H, Schutz, P, Thorsell, A.G, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC)
登録日2009-07-31
公開日2009-10-13
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Human PIK3C3 crystal structure
TO BE PUBLISHED
3IHL
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Human CTPS2 crystal structure
分子名称: ADENOSINE-5'-DIPHOSPHATE, CTP synthase 2, PHOSPHATE ION
著者Moche, M, Siponen, M.I, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kotenyova, T, Kotzsch, A, Kragh Nielsen, T, Nyman, T, Persson, C, Roos, A.K, Sagemark, J, Schueler, H, Schutz, P, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Welin, M, Wisniewska, M, Nordlund, P, Structural Genomics Consortium (SGC)
登録日2009-07-30
公開日2009-10-13
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Human CTPS2 crystal structure
To be Published
2WGH
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Human Ribonucleotide reductase R1 subunit (RRM1) in complex with dATP and Mg.
分子名称: 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ...
著者Welin, R.M, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Karlberg, T, Kragh-Nielsen, T, Kotzsch, A, Kotenyova, T, Nyman, T, Persson, C, Sagemark, J, Schueler, H, Schutz, P, Siponen, M.I, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Weigelt, J, Wisniewska, M, Nordlund, P.
登録日2009-04-19
公開日2009-05-05
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Basis for Allosteric Regulation of Human Ribonucleotide Reductase by Nucleotide-Induced Oligomerization.
Nat.Struct.Mol.Biol., 18, 2011
3K2I
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Human Acyl-coenzyme A thioesterase 4
分子名称: Acyl-coenzyme A thioesterase 4, CHLORIDE ION, NICKEL (II) ION
著者Siponen, M.I, Moche, M, Arrowsmith, C.H, Berglund, H, Bountra, C, Collins, R, Edwards, A.M, Flodin, S, Flores, A, Graslund, S, Hammarstrom, M, Johansson, A, Johansson, I, Kallas, A, Karlberg, T, Kraulis, P, Kotenyova, T, Kotzsch, A, Markova, N, Nielsen, T.K, Nordlund, P, Nyman, T, Persson, C, Roos, A.K, Schutz, P, Svensson, L, Thorsell, A.G, Tresaugues, L, Van Den Berg, S, Wahlberg, E, Weigelt, J, Welin, M, Wisniewska, M, Schuler, H, Structural Genomics Consortium (SGC)
登録日2009-09-30
公開日2009-10-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Human Acyl-coenzyme A thioesterase 4
To be Published

222415

件を2024-07-10に公開中

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