8V1F
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![BU of 8v1f by Molmil](/molmil-images/mine/8v1f) | TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Fraser, B.J, Dong, A, Kutera, M, Seitova, A, Li, Y, Hutchinson, A, Edwards, A, Benard, F, Halabelian, L, Arrowsmith, C, Structural Genomics Consortium (SGC) | 登録日 | 2023-11-20 | 公開日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | 主引用文献 | TMPRSS2 complexed with the noncovalent inhibitor 6-amidino-2-napthol To Be Published
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6HVI
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![BU of 6hvi by Molmil](/molmil-images/mine/6hvi) | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 2 | 分子名称: | 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, 8-[3-(dimethylamino)phenyl]-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine, ... | 著者 | Banaszak, K, Sowinska, M, Gondela, A, Fabritius, C.H, Nowak, M. | 登録日 | 2018-10-11 | 公開日 | 2018-11-14 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem, 14, 2019
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7ABU
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![BU of 7abu by Molmil](/molmil-images/mine/7abu) | Structure of SARS-CoV-2 Main Protease bound to RS102895 | 分子名称: | 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | 登録日 | 2020-09-08 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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6Q40
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![BU of 6q40 by Molmil](/molmil-images/mine/6q40) | A secreted LysM effector of the wheat pathogen Zymoseptoria tritici protects the fungal hyphae against chitinase hydrolysis through ligand-dependent polymerisation of LysM homodimers | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, LysM domain-containing protein | 著者 | Mesters, J.R, Saleem-Batcha, R, Sanchez-Vallet, A, Thomma, B.P.H.J. | 登録日 | 2018-12-05 | 公開日 | 2019-10-16 | 最終更新日 | 2020-07-29 | 実験手法 | X-RAY DIFFRACTION (2.412 Å) | 主引用文献 | A secreted LysM effector protects fungal hyphae through chitin-dependent homodimer polymerization. Plos Pathog., 16, 2020
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7ADW
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![BU of 7adw by Molmil](/molmil-images/mine/7adw) | Structure of SARS-CoV-2 Main Protease bound to 2,4'-Dimethylpropiophenone. | 分子名称: | 2-methyl-1-(4-methylphenyl)propan-1-one, 3C-like proteinase, CHLORIDE ION, ... | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | 登録日 | 2020-09-16 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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7A1U
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![BU of 7a1u by Molmil](/molmil-images/mine/7a1u) | Structure of SARS-CoV-2 Main Protease bound to Fusidic Acid. | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, FUSIDIC ACID, ... | 著者 | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Andaleeb, H, Werner, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | 登録日 | 2020-08-14 | 公開日 | 2020-12-02 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease. Science, 372, 2021
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6HVH
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![BU of 6hvh by Molmil](/molmil-images/mine/6hvh) | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 1 | 分子名称: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-(oxan-4-yl)pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | 著者 | Banaszak, K, Jakubiec, K, Bialas, A, Fabritius, C.H, Nowak, M. | 登録日 | 2018-10-11 | 公開日 | 2018-11-14 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | Discovery and Structure-Activity Relationships of N-Aryl 6-Aminoquinoxalines as Potent PFKFB3 Kinase Inhibitors. ChemMedChem, 14, 2019
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8V04
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![BU of 8v04 by Molmil](/molmil-images/mine/8v04) | High resolution TMPRSS2 structure following acylation by nafamostat | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 4-carbamimidamidobenzoic acid, ... | 著者 | Fraser, B.J, Dong, A, Kutera, M, Seitova, A, Li, Y, Hutchinson, A, Edwards, A, Benard, F, Levon, H, Arrowsmith, C. | 登録日 | 2023-11-16 | 公開日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | High resolution TMPRSS2 structure following acylation by nafamostat To Be Published
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7CI7
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![BU of 7ci7 by Molmil](/molmil-images/mine/7ci7) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (2R,3R)-2-azanyl-1-[4-[[4-[2-[4-(hydroxymethyl)phenyl]ethynyl]phenyl]methyl]piperidin-1-yl]-4-methylsulfonyl-3-oxidanyl-butan-1-one, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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6CBX
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![BU of 6cbx by Molmil](/molmil-images/mine/6cbx) | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497 | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, N-lysine methyltransferase SMYD2, ... | 著者 | ZENG, H, DONG, A, Hutchinson, A, Seitova, A, TATLOCK, J, KUMPF, R, OWEN, A, TAYLOR, A, Casimiro-Garcia, A, Bountra, C, Arrowsmith, C.H, Edwards, A.M, BROWN, P.J, WU, H, Structural Genomics Consortium (SGC) | 登録日 | 2018-02-05 | 公開日 | 2018-03-14 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Crystal structure of human SET and MYND Domain Containing protein 2 with MTF1497 to be published
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7CI6
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![BU of 7ci6 by Molmil](/molmil-images/mine/7ci6) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (1S)-1-[1-[3-(4-chlorophenyl)propyl]imidazol-2-yl]ethanol, CHLORIDE ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CI8
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![BU of 7ci8 by Molmil](/molmil-images/mine/7ci8) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (1S)-1-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]imidazol-2-yl]ethanol, MAGNESIUM ION, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ... | 著者 | Mima, M, Baker, L.M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CIE
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![BU of 7cie by Molmil](/molmil-images/mine/7cie) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | (2R)-2-azanyl-3-oxidanyl-N-[3-(trifluoromethyloxy)phenyl]propanamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | 著者 | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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7CIA
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![BU of 7cia by Molmil](/molmil-images/mine/7cia) | Crystal structure of P.aeruginosa LpxC in complex with inhibitor | 分子名称: | 4-HYDROXY-BENZOIC ACID METHYL ESTER, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | 著者 | Baker, L.M, Mima, M, Surgenor, A, Robertson, A. | 登録日 | 2020-07-07 | 公開日 | 2020-12-02 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Fragment-Based Discovery of Novel Non-Hydroxamate LpxC Inhibitors with Antibacterial Activity. J.Med.Chem., 63, 2020
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6IBX
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![BU of 6ibx by Molmil](/molmil-images/mine/6ibx) | Human PFKFB3 in complex with a N-Aryl 6-Aminoquinoxaline inhibitor 5 | 分子名称: | 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide, 6-O-phosphono-beta-D-fructofuranose, 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3, ... | 著者 | Banaszak, K, Pawlik, H, Bialas, A, Fabritius, C.H, Nowak, M. | 登録日 | 2018-12-01 | 公開日 | 2019-01-23 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Synthesis of amide and sulfonamide substituted N-aryl 6-aminoquinoxalines as PFKFB3 inhibitors with improved physicochemical properties. Bioorg. Med. Chem. Lett., 29, 2019
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8F2G
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![BU of 8f2g by Molmil](/molmil-images/mine/8f2g) | Crystal structure of Hen Egg White Lysozyme at 0.44 GPa | 分子名称: | Lysozyme C | 著者 | Marshall, A.C, Boer, S.A, Turner, G, Moggach, S.A, Bond, C.S, Vrielink, A. | 登録日 | 2022-11-08 | 公開日 | 2022-12-07 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | High-pressure single-crystal diffraction at the Australian Synchrotron. J.Synchrotron Radiat., 30, 2023
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8TCF
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![BU of 8tcf by Molmil](/molmil-images/mine/8tcf) | Integrin alpha-v beta-8 in complex with minibinder B8_BP_dsulf | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, ... | 著者 | Campbell, M.G, Fernandez, A, Roy, A, Kraft, J, Baker, D. | 登録日 | 2023-06-30 | 公開日 | 2023-09-27 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8. Nat Commun, 14, 2023
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8TCG
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![BU of 8tcg by Molmil](/molmil-images/mine/8tcg) | Integrin alpha-v beta-6 in complex with minibinder B6_BP_dslf | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Integrin alpha-V heavy chain, ... | 著者 | Campbell, M.G, Fernandez, A, Roy, A, Kraft, J, Baker, D. | 登録日 | 2023-06-30 | 公開日 | 2023-09-27 | 実験手法 | ELECTRON MICROSCOPY (3.4 Å) | 主引用文献 | De novo design of highly selective miniprotein inhibitors of integrins alpha v beta 6 and alpha v beta 8. Nat Commun, 14, 2023
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6O4Z
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![BU of 6o4z by Molmil](/molmil-images/mine/6o4z) | Structure of HLA-A2:01 with peptide MM92 | 分子名称: | Beta-2-microglobulin, GLYCEROL, MHC class I antigen, ... | 著者 | Ying, G, Bitra, A, Zajonc, D.M. | 登録日 | 2019-03-01 | 公開日 | 2020-01-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Anin silico-in vitroPipeline Identifying an HLA-A*02:01+KRAS G12V+Spliced Epitope Candidate for a Broad Tumor-Immune Response in Cancer Patients. Front Immunol, 10, 2019
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6O51
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![BU of 6o51 by Molmil](/molmil-images/mine/6o51) | Structure of HLA-A2:01 with peptide MM90 | 分子名称: | Beta-2-microglobulin, GLYCEROL, MHC class I antigen, ... | 著者 | Ying, G, Bitra, A, Zajonc, D.M. | 登録日 | 2019-03-01 | 公開日 | 2020-01-15 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Anin silico-in vitroPipeline Identifying an HLA-A*02:01+KRAS G12V+Spliced Epitope Candidate for a Broad Tumor-Immune Response in Cancer Patients. Front Immunol, 10, 2019
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8SZZ
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![BU of 8szz by Molmil](/molmil-images/mine/8szz) | |
8TDQ
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![BU of 8tdq by Molmil](/molmil-images/mine/8tdq) | SFX-XFEL structure of CYP121 cocrystallized with substrate cYY | 分子名称: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, Mycocyclosin synthase, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | 登録日 | 2023-07-04 | 公開日 | 2023-11-22 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
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8TDP
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![BU of 8tdp by Molmil](/molmil-images/mine/8tdp) | Time-resolved SFX-XFEL crystal structure of CYP121 bound with cYY reacted with peracetic acid for 200 milliseconds | 分子名称: | (3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione, HYDROGEN PEROXIDE, Mycocyclosin synthase, ... | 著者 | Nguyen, R.C, Dasgupta, M, Bhowmick, A, Kern, J.F, Liu, A. | 登録日 | 2023-07-04 | 公開日 | 2023-11-22 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | In Situ Structural Observation of a Substrate- and Peroxide-Bound High-Spin Ferric-Hydroperoxo Intermediate in the P450 Enzyme CYP121. J.Am.Chem.Soc., 145, 2023
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8F1A
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![BU of 8f1a by Molmil](/molmil-images/mine/8f1a) | Apo KIF20A[1-565] class-1 in complex with a microtubule | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein KIF20A, ... | 著者 | Benoit, M.P.M.H, Asenjo, A.B, Crozet, V, Ranaivoson, F.M, Houdusse, A, Sosa, H. | 登録日 | 2022-11-04 | 公開日 | 2023-09-20 | 最終更新日 | 2023-10-04 | 実験手法 | ELECTRON MICROSCOPY (3.1 Å) | 主引用文献 | Nucleotide-free structures of KIF20A illuminate atypical mechanochemistry in this kinesin-6. Open Biology, 13, 2023
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8F18
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![BU of 8f18 by Molmil](/molmil-images/mine/8f18) | Apo KIF20A[1-565] class-2 in complex with a microtubule | 分子名称: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein KIF20A, ... | 著者 | Benoit, M.P.M.H, Asenjo, A.B, Crozet, V, Ranaivoson, F.M, Houdusse, A, Sosa, H. | 登録日 | 2022-11-04 | 公開日 | 2023-09-20 | 最終更新日 | 2023-10-04 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | Nucleotide-free structures of KIF20A illuminate atypical mechanochemistry in this kinesin-6. Open Biology, 13, 2023
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