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3E0Q
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Crystal structure of Schistosoma mansoni purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor
分子名称: 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione, DIMETHYL SULFOXIDE, Purine-nucleoside phosphorylase
著者Pereira, H.M, Berdini, V, Ferri, M.R, Cleasby, A, Garratt, R.C.
登録日2008-07-31
公開日2009-08-18
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of Schistosoma purine nucleoside phosphorylase complexed with a novel monocyclic inhibitor.
Acta Trop., 114, 2010
6RFR
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Cryo-EM structure of respiratory complex I from Yarrowia lipolytica at 3.2 A resolution
分子名称: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOETHANOLAMINE, 1-PALMITOYL-2-LINOLEOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, Acyl carrier protein ACPM1 of NADH:Ubiquinone Oxidoreductase (Complex I), ...
著者Parey, K, Vonck, J.
登録日2019-04-16
公開日2019-12-11
最終更新日2021-06-02
実験手法ELECTRON MICROSCOPY (3.2 Å)
主引用文献High-resolution cryo-EM structures of respiratory complex I: Mechanism, assembly, and disease.
Sci Adv, 5, 2019
5VC6
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crystal structure of human WEE1 kinase domain in complex with PHA-848125
分子名称: 1,2-ETHANEDIOL, N,1,4,4-TETRAMETHYL-8-{[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]AMINO}-4,5-DIHYDRO-1H-PYRAZOLO[4,3-H]QUINAZOLINE-3-CARBOXAMIDE, Wee1-like protein kinase
著者Zhu, J.-Y, Schonbrunn, E.
登録日2017-03-31
公開日2017-08-23
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors.
J. Med. Chem., 60, 2017
5UWL
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Matrix metalloproteinase-13 complexed with selective inhibitor compound (S)-17a
分子名称: (S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide, CALCIUM ION, Collagenase 3, ...
著者Taylor, A.B, Cao, X, Hart, P.J.
登録日2017-02-21
公開日2017-07-12
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.
J. Med. Chem., 60, 2017
5UNV
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Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-7-[3-((methylamino)methyl)phenethyl]quinolin-2-amine
分子名称: 4-methyl-7-(2-{3-[(methylamino)methyl]phenyl}ethyl)quinolin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2017-01-31
公開日2017-05-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
5UO9
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Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine
分子名称: 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 7-({3-ethyl-5-[(methylamino)methyl]phenoxy}methyl)quinolin-2-amine, ...
著者Chreifi, G, Li, H, Poulos, T.L.
登録日2017-01-31
公開日2017-05-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors.
J. Med. Chem., 60, 2017
5UQR
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Crystal structure of 2-methylcitrate synthase from Aspergillus fumigatus
分子名称: 2-methylcitrate synthase, mitochondrial, OXALOACETATE ION, ...
著者Schlachter, C, Chruszcz, M.
登録日2017-02-08
公開日2018-03-14
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Comparative studies of Aspergillus fumigatus 2-methylcitrate synthase and human citrate synthase.
Biol.Chem., 400, 2019
4JSK
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Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6,6'-(pentane-1,5-diyl)bis(4-methylpyridin-2-amine)
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine), ACETATE ION, ...
著者Li, H, Poulos, T.L.
登録日2013-03-22
公開日2013-08-07
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.28 Å)
主引用文献In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Bioorg.Med.Chem., 21, 2013
4JS9
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Structural Characterization of Inducible Nitric Oxide Synthase Substituted With Mesoheme
分子名称: 5,6,7,8-TETRAHYDROBIOPTERIN, Mesoheme, Nitric oxide synthase, ...
著者Hannibal, L, Page, R.C, Bolisetty, K, Yu, Z, Misra, S, Stuehr, D.J.
登録日2013-03-22
公開日2014-04-23
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (2.784 Å)
主引用文献Kinetic and Structural Characterization of Inducible Nitric Oxide Synthase Substituted With Mesoheme
To be Published
5V67
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRD4 IN COMPLEX WITH Volasertib
分子名称: 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, ...
著者EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E.
登録日2017-03-16
公開日2018-03-28
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
5V0N
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BACE1 in complex with inhibitor 5g
分子名称: Beta-secretase 1, GLYCEROL, N-{(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-1-hydroxy-3-phenylpropan-2-yl}-7-ethyl-1,3,3-trimethyl-2,2-dioxo-1,2,3,4-tetrahydro-2lambda~6~-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide, ...
著者Mesecar, A, Ghosh, A, Yen, Y.-C.
登録日2017-02-28
公開日2017-05-03
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.155 Å)
主引用文献Design, synthesis, and X-ray structural studies of BACE-1 inhibitors containing substituted 2-oxopiperazines as P1'-P2' ligands.
Bioorg. Med. Chem. Lett., 27, 2017
5VBR
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CRYSTAL STRUCTURE OF THE FIRST BROMODOMAIN OF HUMAN BRDT IN COMPLEX WITH Volasertib
分子名称: 1,2-ETHANEDIOL, Bromodomain testis-specific protein, CHLORIDE ION, ...
著者EMBER, S.W, ZHU, J.-Y, SCHONBRUNN, E.
登録日2017-03-30
公開日2018-04-04
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 2021
3FYK
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Crystal structure of a benzthiophene lead bound to MAPKAP Kinase-2 (MK-2)
分子名称: (3R)-3-(aminomethyl)-9-methoxy-1,2,3,4-tetrahydro-5H-[1]benzothieno[3,2-e][1,4]diazepin-5-one, MAP kinase-activated protein kinase 2
著者Kurumbail, R.G, Caspers, N.
登録日2009-01-22
公開日2009-04-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Benzothiophene inhibitors of MK2. Part 2: improvements in kinase selectivity and cell potency.
Bioorg.Med.Chem.Lett., 19, 2009
5TQ8
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Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin
分子名称: Tyrosine-protein kinase JAK2, {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
著者Chrencik, J, Jones, P.
登録日2016-10-23
公開日2017-01-11
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献Design and Synthesis of a Pan-Janus Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin.
J. Med. Chem., 60, 2017
4JEC
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Joint neutron and X-ray structure of per-deuterated HIV-1 protease in complex with clinical inhibitor amprenavir
分子名称: CHLORIDE ION, HIV-1 protease, {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL-2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL ESTER
著者Kovalevsky, A.Y, Weber, I.T, Langan, P.
登録日2013-02-26
公開日2013-07-24
最終更新日2024-02-28
実験手法NEUTRON DIFFRACTION (2.01 Å), X-RAY DIFFRACTION
主引用文献Joint X-ray/Neutron Crystallographic Study of HIV-1 Protease with Clinical Inhibitor Amprenavir: Insights for Drug Design.
J.Med.Chem., 56, 2013
3G3X
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Crystal structure of spin labeled T4 Lysozyme (T151R1) at 100 K
分子名称: 2-HYDROXYETHYL DISULFIDE, AZIDE ION, CHLORIDE ION, ...
著者Fleissner, M.R, Cascio, D, Hubbell, W.L.
登録日2009-02-02
公開日2009-05-05
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural origin of weakly ordered nitroxide motion in spin-labeled proteins.
Protein Sci., 18, 2009
7RTZ
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X-ray crystallographic structure of a beta-hairpin peptide derived from amyloid beta 14-40
分子名称: Amyloid-beta protein 40, CHLORIDE ION
著者Samdin, T.D, Kreutzer, A.G, Nowick, J.S.
登録日2021-08-16
公開日2022-08-31
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A beta-Barrel-Like Tetramer Formed by a beta-Hairpin Derived From A beta
Chem Sci, 2023
4H0L
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Cytochrome b6f Complex Crystal Structure from Mastigocladus laminosus with n-Side Inhibitor NQNO
分子名称: (7R,17E)-4-HYDROXY-N,N,N,7-TETRAMETHYL-7-[(8E)-OCTADEC-8-ENOYLOXY]-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOS-17-EN-1-AMINIUM 4-OXIDE, 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 2-NONYL-4-HYDROXYQUINOLINE N-OXIDE, ...
著者Hasan, S.S, Yamashita, E, Baniulis, D, Cramer, W.A.
登録日2012-09-08
公開日2013-02-13
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3.25 Å)
主引用文献Quinone-dependent proton transfer pathways in the photosynthetic cytochrome b6f complex
Proc.Natl.Acad.Sci.USA, 110, 2013
6JXK
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Rb+-bound E2-MgF state of the gastric proton pump (Wild-type)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL, MAGNESIUM ION, ...
著者Abe, K, Irie, K, Yamamoto, K.
登録日2019-04-23
公開日2019-08-14
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (4.3 Å)
主引用文献A single K + -binding site in the crystal structure of the gastric proton pump.
Elife, 8, 2019
7AK4
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Structure of SARS-CoV-2 Main Protease bound to Tretazicar.
分子名称: 3C-like proteinase, 5-(AZIRIDIN-1-YL)-2,4-DINITROBENZAMIDE, 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2020-09-29
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
7AMJ
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Structure of SARS-CoV-2 Main Protease bound to PD 168568.
分子名称: (3~{S})-3-[2-[4-(3,4-dimethylphenyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-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, Andaleeb, H, Werner, N, Falke, S, Hinrichs, W, 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, Boger, J, 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2020-10-09
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.59 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AX6
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Structure of SARS-CoV-2 Main Protease bound to Glutathione isopropyl ester
分子名称: (2~{S})-2-azanyl-5-oxidanylidene-5-[[(2~{S})-1-oxidanylidene-1-[(2-oxidanylidene-2-propan-2-yloxy-ethyl)amino]-3-sulfanyl-propan-2-yl]amino]pentanoic acid, 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2020-11-09
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
4H9X
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Structure of Geobacillus kaustophilus lactonase, mutant E101G/R230C/D266N with Zn2+ and bound N-butyryl-DL-homoserine lactone
分子名称: FE (III) ION, HYDROXIDE ION, N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide, ...
著者Xue, B, Chow, J.Y, Yew, W.S, Robinson, R.C.
登録日2012-09-25
公開日2012-11-07
最終更新日2013-05-22
実験手法X-RAY DIFFRACTION (2.201 Å)
主引用文献Structural evidence of a productive active site architecture for an evolved quorum-quenching GKL lactonase.
Biochemistry, 52, 2013
7AWR
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Structure of SARS-CoV-2 Main Protease bound to Tegafur
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, TEGAFUR
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2020-11-09
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.34 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7ARF
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Structure of SARS-CoV-2 Main Protease bound to thioglucose.
分子名称: (2~{S},3~{R},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-6-sulfanyl-oxane-3,4,5-triol, 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2020-10-24
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 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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