1FS4
 
 | | Structures of glycogen phosphorylase-inhibitor complexes and the implications for structure-based drug design | | 分子名称: | 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE, GLYCOGEN PHOSPHORYLASE, PYRIDOXAL-5'-PHOSPHATE | | 著者 | Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N. | | 登録日 | 2000-09-08 | | 公開日 | 2000-10-04 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.38 Å) | | 主引用文献 | Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase.
Proteins, 61, 2005
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6N75
 | | Crystal Structure of ATPase delta1-79 Spa47 E287A | | 分子名称: | ATP synthase SpaL/MxiB | | 著者 | Morales, Y, Olsen, K.J, Johnson, S.J, Demler, H.J, Dickenson, N.E. | | 登録日 | 2018-11-27 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.991 Å) | | 主引用文献 | Interfacial amino acids support Spa47 oligomerization and shigella type three secretion system activation.
Proteins, 87, 2019
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6VGB
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6V5L
 | | The HADDOCK structure model of GDP KRas in complex with its allosteric inhibitor E22 | | 分子名称: | (2R)-2-[2-(1H-indole-3-carbonyl)hydrazinyl]-2-phenylacetamide, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | 著者 | Wang, X, Gupta, A.K, Prakash, P, Putkey, J.P, Gorfe, A.A. | | 登録日 | 2019-12-04 | | 公開日 | 2019-12-18 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Multi target ensemble based virtual screening yields novel allosteric KRAS inhibitors at high success rate
Chemical Biology & Drug Design, 94, 2019
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1FRM
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6VQN
 | | Co-crystal structure of human PD-L1 complexed with Compound A | | 分子名称: | N,N'-(2,2'-dimethyl[1,1'-biphenyl]-3,3'-diyl)bis(5-{[(2-hydroxyethyl)amino]methyl}pyridine-2-carboxamide), Programmed cell death 1 ligand 1 | | 著者 | White, A, Lakshminarasimhan, D, Leo, C, Suto, R.K. | | 登録日 | 2020-02-05 | | 公開日 | 2021-01-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.49 Å) | | 主引用文献 | Checkpoint inhibition through small molecule-induced internalization of programmed death-ligand 1.
Nat Commun, 12, 2021
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5EVZ
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate | | 分子名称: | 78 kDa glucose-regulated protein, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | 著者 | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | 登録日 | 2015-11-20 | | 公開日 | 2016-06-15 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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6N0Q
 | | BRAF in complex with N-(4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)phenyl)-3-(trifluoromethyl)benzamide. | | 分子名称: | N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide, Serine/threonine-protein kinase B-raf | | 著者 | Mamo, M, Appleton, B.A. | | 登録日 | 2018-11-07 | | 公開日 | 2019-10-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Design and Discovery ofN-(3-(2-(2-Hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide, a Selective, Efficacious, and Well-Tolerated RAF Inhibitor Targeting RAS Mutant Cancers: The Path to the Clinic.
J.Med.Chem., 63, 2020
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6N74
 | | Crystal Structure of ATPase delta1-79 Spa47 R271E | | 分子名称: | ATP synthase SpaL/MxiB, SULFATE ION | | 著者 | Morales, Y, Johnson, S.J, Demler, H.J, Dickenson, N.E. | | 登録日 | 2018-11-27 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.852 Å) | | 主引用文献 | Interfacial amino acids support Spa47 oligomerization and shigella type three secretion system activation.
Proteins, 87, 2019
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6N81
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6N6L
 | | Crystal Structure of ATPase delta 1-79 Spa47 R189A R191A mutant | | 分子名称: | ATP synthase SpaL/MxiB, SULFATE ION | | 著者 | Morales, Y, Johnson, S.J, Demler, H.J, Dickenson, N.E. | | 登録日 | 2018-11-26 | | 公開日 | 2019-06-19 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | Interfacial amino acids support Spa47 oligomerization and shigella type three secretion system activation.
Proteins, 87, 2019
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6N6Z
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7BEU
 | | Human glutathione transferase M1-1 | | 分子名称: | Glutathione S-transferase Mu 1, SODIUM ION | | 著者 | Papageorgiou, A.C, Poudel, N. | | 登録日 | 2020-12-28 | | 公開日 | 2022-01-12 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | | 主引用文献 | Ligandability Assessment of Human Glutathione Transferase M1-1 Using Pesticides as Chemical Probes.
Int J Mol Sci, 23, 2022
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1FRK
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1FRL
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6MOO
 | | Co-Crystal structure of P. aeruginosa LpxC-achn975 complex | | 分子名称: | N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta -1,3-diynyl]benzamide, UDP-3-O-acyl-N-acetylglucosamine deacetylase, ZINC ION | | 著者 | Stein, A.J, Assar, Z, Holt, M.C, Cohen, F, Andrews, L, Cirz, R. | | 登録日 | 2018-10-04 | | 公開日 | 2019-07-17 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | Optimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Chemmedchem, 14, 2019
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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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6VO3
 | | AMC009 SOSIP.v4.2 in complex with PGV04 Fab | | 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, AMC009 SOSIP.v4.2 envelope glycoprotein gp120, ... | | 著者 | Cottrell, C.A, de Val, N, Ward, A.B. | | 登録日 | 2020-01-29 | | 公開日 | 2020-09-23 | | 最終更新日 | 2020-12-09 | | 実験手法 | ELECTRON MICROSCOPY (4.25 Å) | | 主引用文献 | Neutralizing Antibody Responses Induced by HIV-1 Envelope Glycoprotein SOSIP Trimers Derived from Elite Neutralizers.
J.Virol., 94, 2020
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1FU4
 | | STRUCTURES OF GLYCOGEN PHOSPHORYLASE-INHIBITOR COMPLEXES AND THE IMPLICATIONS FOR STRUCTURE-BASED DRUG DESIGN | | 分子名称: | GLYCOGEN PHOSPHORYLASE, N-[(5S,7R,8S,9S,10R)-8,9,10-trihydroxy-7-(hydroxymethyl)-2,4-dioxo-6-oxa-1,3-diazaspiro[4.5]dec-3-yl]acetamide, PYRIDOXAL-5'-PHOSPHATE | | 著者 | Watson, K.A, Tsitsanou, K.E, Gregoriou, M, Zographos, S.E, Skamnaki, V.T, Oikonomakos, N.G, Fleet, G.W, Johnson, L.N. | | 登録日 | 2000-09-14 | | 公開日 | 2000-10-04 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | | 主引用文献 | Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase.
Proteins, 61, 2005
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6MW8
 | | UDP-galactose:glucoside-Skp1 alpha-D-galactosyltransferase with bound UDP and Manganese | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, MANGANESE (II) ION, ... | | 著者 | Kim, H.W, Wood, Z.A, West, C.M. | | 登録日 | 2018-10-29 | | 公開日 | 2019-10-09 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.756 Å) | | 主引用文献 | A terminal alpha 3-galactose modification regulates an E3 ubiquitin ligase subunit in Toxoplasma gondii .
J.Biol.Chem., 295, 2020
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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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6ZUH
 | | Crystal Structure of Thrombin in complex with compound17 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Hirudin-2, ... | | 著者 | Schafer, M. | | 登録日 | 2020-07-22 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6N3Z
 | | Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 4 | | 分子名称: | Epoxide hydrolase TrEH, N-methyl-4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzamide | | 著者 | de Oliveira, G.S, Adriani, P.P, Ribeiro, J.A, Morisseau, C, Hammock, B.D, Dias, M.V, Chambergo, F.S. | | 登録日 | 2018-11-16 | | 公開日 | 2019-11-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.238 Å) | | 主引用文献 | The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors.
Int. J. Biol. Macromol., 129, 2019
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6ZUW
 | | Crystal Structure of Thrombin in complex with compound40 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | | 著者 | Schafer, M. | | 登録日 | 2020-07-23 | | 公開日 | 2020-08-26 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics.
J.Med.Chem., 63, 2020
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6N5H
 | | Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with inhibitor 5 | | 分子名称: | 4-[(trans-4-{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbamoyl]amino}cyclohexyl)oxy]benzoic acid, Epoxide hydrolase TrEH | | 著者 | Oliveira, G.S, Adriano, P.P, Ribeiro, J.A, Morisseau, C, Hammock, B.D, Dias, M.V, Chambergo, F.S. | | 登録日 | 2018-11-21 | | 公開日 | 2019-11-20 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.717 Å) | | 主引用文献 | The molecular structure of an epoxide hydrolase from Trichoderma reesei in complex with urea or amide-based inhibitors
Int. J. Biol. Macromol., 129, 2019
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