7TSM
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![BU of 7tsm by Molmil](/molmil-images/mine/7tsm) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine bishydrochloride | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-01-31 | 公開日 | 2022-07-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7TSG
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![BU of 7tsg by Molmil](/molmil-images/mine/7tsg) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-01-31 | 公開日 | 2022-07-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7TSO
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![BU of 7tso by Molmil](/molmil-images/mine/7tso) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-01-31 | 公開日 | 2022-07-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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5T1U
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![BU of 5t1u by Molmil](/molmil-images/mine/5t1u) | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | 分子名称: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, 1,2-ETHANEDIOL, Beta-secretase 1, ... | 著者 | Parris, K.D, Vajdos, F. | 登録日 | 2016-08-22 | 公開日 | 2017-01-11 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
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7TS8
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![BU of 7ts8 by Molmil](/molmil-images/mine/7ts8) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-chloro-6-((5-(2-(dimethylamino)ethyl)-2,3-difluorophenyl)ethynyl)pyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine, GLYCEROL, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-01-31 | 公開日 | 2022-07-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7TSF
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![BU of 7tsf by Molmil](/molmil-images/mine/7tsf) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-01-31 | 公開日 | 2022-07-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.776 Å) | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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4H2G
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![BU of 4h2g by Molmil](/molmil-images/mine/4h2g) | Human ecto-5'-nucleotidase (CD73): crystal form II (open) in complex with adenosine | 分子名称: | 5'-nucleotidase, ADENOSINE, CALCIUM ION, ... | 著者 | Straeter, N, Knapp, K.M, Zebisch, M, Pippel, J. | 登録日 | 2012-09-12 | 公開日 | 2012-11-28 | 最終更新日 | 2012-12-26 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Crystal Structure of the Human Ecto-5'-Nucleotidase (CD73): Insights into the Regulation of Purinergic Signaling. Structure, 20, 2012
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7TSI
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![BU of 7tsi by Molmil](/molmil-images/mine/7tsi) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-01-31 | 公開日 | 2022-07-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7TSN
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![BU of 7tsn by Molmil](/molmil-images/mine/7tsn) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | 分子名称: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2022-01-31 | 公開日 | 2022-07-13 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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5T6C
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![BU of 5t6c by Molmil](/molmil-images/mine/5t6c) | |
5HCY
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![BU of 5hcy by Molmil](/molmil-images/mine/5hcy) | EGFR kinase domain mutant "TMLR" with 3-carboxamide azaindole compound 13 | 分子名称: | 6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-~{N}-(oxan-4-yl)-1-propan-2-yl-pyrrolo[3,2-c]pyridine-3-carboxamide, Epidermal growth factor receptor, SULFATE ION | 著者 | Eigenbrot, C, Yu, C. | 登録日 | 2016-01-04 | 公開日 | 2016-09-07 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | 主引用文献 | Discovery of a Noncovalent, Mutant-Selective Epidermal Growth Factor Receptor Inhibitor. J.Med.Chem., 59, 2016
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5TT7
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![BU of 5tt7 by Molmil](/molmil-images/mine/5tt7) | Discovery of TAK-659, an Orally Available Investigational Inhibitor of Spleen Tyrosine Kinase (SYK) | 分子名称: | 2-{[(1R,2S)-2-aminocyclohexyl]amino}-4-[(3-methylphenyl)amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-5-one, Tyrosine-protein kinase SYK | 著者 | Yano, J, Jennings, A, Lam, B, Hoffman, I.D. | 登録日 | 2016-11-01 | 公開日 | 2016-11-30 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Discovery of TAK-659 an orally available investigational inhibitor of Spleen Tyrosine Kinase (SYK). Bioorg. Med. Chem. Lett., 26, 2016
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5WFO
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![BU of 5wfo by Molmil](/molmil-images/mine/5wfo) | Ligand-bound Ras:SOS:Ras complex | 分子名称: | 6-chloranyl-~{N}-(4-fluorophenyl)-1,2,3,4-tetrahydroacridin-9-amine, GTPase HRas, MAGNESIUM ION, ... | 著者 | Sun, Q, Phan, J, Burns, M.C, Fesik, S.W. | 登録日 | 2017-07-12 | 公開日 | 2018-05-23 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | High-throughput screening identifies small molecules that bind to the RAS:SOS:RAS complex and perturb RAS signaling. Anal. Biochem., 548, 2018
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5WH6
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5WI9
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![BU of 5wi9 by Molmil](/molmil-images/mine/5wi9) | Crystal structure of KL with an agonist Fab | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 39F7 Fab heavy chain, ... | 著者 | Johnstone, S, Min, X, Wang, Z. | 登録日 | 2017-07-18 | 公開日 | 2018-07-25 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Agonistic beta-Klotho antibody mimics fibroblast growth factor 21 (FGF21) functions. J. Biol. Chem., 293, 2018
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7B3D
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![BU of 7b3d by Molmil](/molmil-images/mine/7b3d) | Structure of elongating SARS-CoV-2 RNA-dependent RNA polymerase with AMP at position -4 (structure 3) | 分子名称: | RNA (5'-R(P*CP*UP*AP*CP*GP*CP*AP*GP*UP*G)-3'), RNA (5'-R(P*UP*GP*CP*AP*CP*UP*GP*CP*GP*UP*AP*G)-3'), SARS-CoV-2 RNA-dependent RNA polymerase nsp12, ... | 著者 | Kokic, G, Hillen, H.S, Tegunov, D, Dienemann, C, Seitz, F, Schmitzova, J, Farnung, L, Siewert, A, Hoebartner, C, Cramer, P. | 登録日 | 2020-11-30 | 公開日 | 2020-12-23 | 最終更新日 | 2024-05-01 | 実験手法 | ELECTRON MICROSCOPY (2.8 Å) | 主引用文献 | Mechanism of SARS-CoV-2 polymerase stalling by remdesivir. Nat Commun, 12, 2021
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5U1F
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![BU of 5u1f by Molmil](/molmil-images/mine/5u1f) | Initial contact of HIV-1 Env with CD4: Cryo-EM structure of BG505 DS-SOSIP trimer in complex with CD4 and antibody PGT145 | 分子名称: | BG505 DS-SOSIP gp120, BG505 SOSIP gp41, PGT145 heavy chain, ... | 著者 | Acharya, P, Kwong, P.D, Potter, C.S, Carragher, B. | 登録日 | 2016-11-28 | 公開日 | 2017-02-22 | 最終更新日 | 2018-10-03 | 実験手法 | ELECTRON MICROSCOPY (6.8 Å) | 主引用文献 | Quaternary contact in the initial interaction of CD4 with the HIV-1 envelope trimer. Nat. Struct. Mol. Biol., 24, 2017
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5U3I
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![BU of 5u3i by Molmil](/molmil-images/mine/5u3i) | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT compound 31 | 分子名称: | 2-methoxy-5-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)pyridine-4-carbaldehyde, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | 著者 | Partridge, J.R, Choy, R.M, Li, Z, Metcalf, B. | 登録日 | 2016-12-02 | 公開日 | 2017-02-22 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Discovery of GBT440, an Orally Bioavailable R-State Stabilizer of Sickle Cell Hemoglobin. ACS Med Chem Lett, 8, 2017
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5F7L
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![BU of 5f7l by Molmil](/molmil-images/mine/5f7l) | Blood group antigen binding adhesin BabA of Helicobacter pylori strain 17875 in complex with Nanobody Nb-ER14 | 分子名称: | Adhesin binding fucosylated histo-blood group antigen, Nanobody Nb-ER14, SULFATE ION | 著者 | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | 登録日 | 2015-12-08 | 公開日 | 2016-01-20 | 最終更新日 | 2016-01-27 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori. Cell Host Microbe, 19, 2016
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5WK2
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![BU of 5wk2 by Molmil](/molmil-images/mine/5wk2) | CRYSTAL STRUCTURE OF ANTI-CCL17 ANTIBODY M116 | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, M116 HEAVY CHAIN, ... | 著者 | Teplyakov, A, Obmolova, G, Gilliland, G.L. | 登録日 | 2017-07-24 | 公開日 | 2017-12-20 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Structural insights into chemokine CCL17 recognition by antibody M116. Biochem Biophys Rep, 13, 2018
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5F97
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![BU of 5f97 by Molmil](/molmil-images/mine/5f97) | Blood group antigen binding adhesin BabA of Helicobacter pylori strain A730 in complex with blood group A type 1 hexasaccharide | 分子名称: | Adhesin binding fucosylated histo-blood group antigen,Adhesin,Adhesin binding fucosylated histo-blood group antigen, Nanbody Nb-ER19, alpha-L-fucopyranose-(1-2)-[2-acetamido-2-deoxy-alpha-D-galactopyranose-(1-3)]beta-D-galactopyranose-(1-3)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | 著者 | Moonens, K, Gideonsson, P, Subedi, S, Romao, E, Oscarson, S, Muyldermans, S, Boren, T, Remaut, H. | 登録日 | 2015-12-09 | 公開日 | 2016-01-20 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.62 Å) | 主引用文献 | Structural Insights into Polymorphic ABO Glycan Binding by Helicobacter pylori. Cell Host Microbe, 19, 2016
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7UE8
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![BU of 7ue8 by Molmil](/molmil-images/mine/7ue8) | PANK3 complex structure with compound PZ-3890 | 分子名称: | 1,2-ETHANEDIOL, 1-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-2-(4-cyclopropyl-3-fluorophenyl)ethan-1-one, ACETATE ION, ... | 著者 | White, S.W, Yun, M, Lee, R.E. | 登録日 | 2022-03-21 | 公開日 | 2023-03-29 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Relief of CoA sequestration and restoration of mitochondrial function in a mouse model of propionic acidemia. J Inherit Metab Dis, 46, 2023
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7UVB
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![BU of 7uvb by Molmil](/molmil-images/mine/7uvb) | CRYSTAL STRUCTURE OF CARBONMONOXY HEMOGLOBIN S (LIGANDED SICKLE CELL HEMOGLOBIN) COMPLEXED WITH GBT021601 | 分子名称: | 2-hydroxy-6-({(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl}methoxy)benzaldehyde, FORMYL GROUP, Hemoglobin subunit alpha, ... | 著者 | Partridge, J.R, Kaya, E, Xu, Q, Li, Z, Strutt, S.C, Cathers, B.E. | 登録日 | 2022-04-29 | 公開日 | 2023-04-05 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | GBT021601 improves red blood cell health and the pathophysiology of sickle cell disease in a murine model. Br.J.Haematol., 202, 2023
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7B3E
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![BU of 7b3e by Molmil](/molmil-images/mine/7b3e) | Crystal structure of myricetin covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | 分子名称: | 1,2-ETHANEDIOL, 3,5,7-TRIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE, CHLORIDE ION, ... | 著者 | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | 登録日 | 2020-11-30 | 公開日 | 2021-01-13 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Identification of Inhibitors of SARS-CoV-2 3CL-Pro Enzymatic Activity Using a Small Molecule in Vitro Repurposing Screen. Acs Pharmacol Transl Sci, 4, 2021
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4IEF
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![BU of 4ief by Molmil](/molmil-images/mine/4ief) | Complex of Porphyromonas gingivalis RgpB pro- and mature domains | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BARIUM ION, CALCIUM ION, ... | 著者 | de Diego, I, Veillard, F.T, Guevara, T, Potempa, B, Sztukowska, M, Potempa, J, Gomis-Ruth, F.X. | 登録日 | 2012-12-13 | 公開日 | 2013-04-10 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Porphyromonas gingivalis Virulence Factor Gingipain RgpB Shows a Unique Zymogenic Mechanism for Cysteine Peptidases. J.Biol.Chem., 288, 2013
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