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7AQJ
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Structure of SARS-CoV-2 Main Protease bound to Triglycidyl isocyanurate.
分子名称: 1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione, 3C-like proteinase, Triglycidyl isocyanurate
著者Ewert, W, 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2020-10-22
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AWU
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Structure of SARS-CoV-2 Main Protease bound to LSN2463359.
分子名称: 3C-like proteinase, CHLORIDE ION, ~{N}-propan-2-yl-5-(2-pyridin-4-ylethynyl)pyridine-2-carboxamide
著者Ewert, W, 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2020-11-09
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AXC
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Crystal structure of the hPXR-LBD in complex with ferutinine
分子名称: GLYCEROL, ISOPROPYL ALCOHOL, Nuclear receptor subfamily 1 group I member 2, ...
著者Granell, M, Delfosse, V, Bourguet, W.
登録日2020-11-09
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
7AXJ
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Crystal structure of the hPXR-LBD in complex with estradiol and clotrimazole
分子名称: 1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE, ESTRADIOL, Nuclear receptor subfamily 1 group I member 2
著者Delfosse, V, Granell, M, Blanc, P, Bourguet, W.
登録日2020-11-09
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
7B2X
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Crystal structure of human 5' exonuclease Appollo H61Y variant
分子名称: 5' exonuclease Apollo, NICKEL (II) ION
著者Newman, J.A, Baddock, H.T, Mukhopadhyay, S.M.M, Burgess-Brown, N.A, von Delft, F, Arrowshmith, C.H, Edwards, A, Bountra, C, Gileadi, O.
登録日2020-11-28
公開日2021-01-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献A phosphate binding pocket is a key determinant of exo- versus endo-nucleolytic activity in the SNM1 nuclease family.
Nucleic Acids Res., 49, 2021
7B35
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MST3 in complex with compound MRIA13
分子名称: 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
著者Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-11-28
公開日2020-12-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.40005136 Å)
主引用文献Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
7B30
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MST3 in complex with compound G-5555
分子名称: 8-[(trans-5-amino-1,3-dioxan-2-yl)methyl]-6-[2-chloro-4-(6-methylpyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7(8H)-one, Serine/threonine-protein kinase 24
著者Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-11-28
公開日2020-12-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
7B3E
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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
7AIG
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HIV-1 REVERSE TRANSCRIPTASE COMPLEX WITH DNA AND L-GLUTAMATE TENOFOVIR
分子名称: DNA (5'-D(*CP*AP*GP*TP*CP*CP*CP*TP*GP*TP*TP*CP*GP*GP*(MRG)P*CP*GP*CP*CP*(DDG))-3'), DNA (5'-D(P*GP*GP*TP*CP*GP*GP*CP*GP*CP*CP*CP*GP*AP*AP*CP*AP*GP*GP*GP*AP*CP*TP*G)-3'), Gag-Pol polyprotein, ...
著者Gu, W, Martinez, S.E, Nguyen, H, Xu, H, Herdewijn, P, de Jonghe, S, Das, K.
登録日2020-09-27
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.95 Å)
主引用文献Tenofovir-Amino Acid Conjugates Act as Polymerase Substrates-Implications for Avoiding Cellular Phosphorylation in the Discovery of Nucleotide Analogues.
J.Med.Chem., 64, 2021
7B0S
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BU of 7b0s by Molmil
TRPC4 in complex with inhibitor GFB-8438
分子名称: (2R)-3-(phosphonooxy)propane-1,2-diyl dihexanoate, 5-chloranyl-4-[3-oxidanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1~{H}-pyridazin-6-one, CALCIUM ION, ...
著者Vinayagam, D, Quentin, D, Sistel, O, Merino, F, Stabrin, M, Hofnagel, O, Ledeboer, M.W, Malojcic, G, Raunser, S.
登録日2020-11-21
公開日2020-12-09
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献Structural basis of TRPC4 regulation by calmodulin and pharmacological agents.
Elife, 9, 2020
7AXO
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Structure of SARS-CoV-2 Main Protease bound to AR-42.
分子名称: 3C-like proteinase, AR-42, DIMETHYL SULFOXIDE
著者Ewert, W, 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2020-11-10
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AO4
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Crystal structure of CotB2 variant W288G
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Cyclooctat-9-en-7-ol synthase
著者Dimos, N, Driller, R, Loll, B.
登録日2020-10-13
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol.
J.Am.Chem.Soc., 142, 2020
7AOL
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Structure of SARS-CoV-2 Main Protease bound to Climbazole
分子名称: (1~{S})-1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ...
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2020-10-14
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7B16
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TRPC4 in complex with inhibitor GFB-9289
分子名称: 2-(HEXADECANOYLOXY)-1-[(PHOSPHONOOXY)METHYL]ETHYL HEXADECANOATE, 5-chloranyl-4-(4-cyclohexyl-3-oxidanylidene-piperazin-1-yl)-1~{H}-pyridazin-6-one, CALCIUM ION, ...
著者Vinayagam, D, Quentin, D, Sistel, O, Merino, F, Stabrin, M, Hofnagel, O, Ledeboer, M.W, Malojcic, G, Raunser, S.
登録日2020-11-23
公開日2020-12-09
最終更新日2024-05-01
実験手法ELECTRON MICROSCOPY (3.15 Å)
主引用文献Structural basis of TRPC4 regulation by calmodulin and pharmacological agents.
Elife, 9, 2020
7AGM
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Crystal structure of the N-acetylmuramyl-L-alanine amidase, Ami1, from Mycobacterium smegmatis
分子名称: N-acetylmuramoyl-L-alanine amidase, ZINC ION
著者Blaise, M, Alsarraf, M.A.B.
登録日2020-09-23
公開日2020-11-18
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Functional Characterization of the N -Acetylmuramyl-l-Alanine Amidase, Ami1, from Mycobacterium abscessus .
Cells, 9, 2020
7AHJ
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Crystal structure of PPARgamma V290M mutant ligand binding domain in complex with farglitazar
分子名称: 2-(2-BENZOYL-PHENYLAMINO)-3-{4-[2-(5-METHYL-2-PHENYL-OXAZOL-4-YL)-ETHOXY]-PHENYL}-PROPIONIC ACID, Peroxisome proliferator-activated receptor gamma
著者Schoenmakers, E, Schwabe, B.T.W, Fairall, L, Chatterjee, K, Schwabe, J.W.R.
登録日2020-09-24
公開日2020-10-14
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure of PPARgamma V290M mutant ligand binding domain in complex with farglitazar
To Be Published
7AO0
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Crystal structure of CotB2 variant F107A in complex with alendronate
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE, CHLORIDE ION, ...
著者Dimos, N, Driller, R, Loll, B.
登録日2020-10-13
公開日2020-12-02
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献The Impression of a Nonexisting Catalytic Effect: The Role of CotB2 in Guiding the Complex Biosynthesis of Cyclooctat-9-en-7-ol.
J.Am.Chem.Soc., 142, 2020
7ASC
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BU of 7asc by Molmil
TGFBIp mutant A546T
分子名称: Transforming growth factor-beta-induced protein ig-h3
著者Andersen, G.R, Nielsen, N.S, Gadeberg, T.A.F.
登録日2020-10-27
公開日2020-12-23
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (4.8 Å)
主引用文献Mutation-induced dimerization of transforming growth factor-beta-induced protein may drive protein aggregation in granular corneal dystrophy.
J.Biol.Chem., 297, 2021
7ATS
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The LIMK1 Kinase Domain Bound To LIJTF500127
分子名称: LIM domain kinase 1, N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
著者Mathea, S, Chatterjee, D, Preuss, F, Yamamoto, S, Tawada, M, Nomura, I, Takagi, T, Ahmed, M, Little, W, Mueller-Knapp, S, Knapp, S.
登録日2020-10-30
公開日2020-11-25
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The LIMK1 Kinase Domain Bound To LIJTF500127
To Be Published
7AWW
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Structure of SARS-CoV-2 Main Protease bound to Clonidine
分子名称: 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE, 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 (1.65 Å)
主引用文献X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
7AXG
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Crystal structure of the hPXR-LBD in complex with tributyltin
分子名称: Nuclear receptor subfamily 1 group I member 2, tributylstannanyl
著者Delfosse, V, Huet, T, Blanc, P, Bourguet, W.
登録日2020-11-09
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021
7B19
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Mutant Myosin-II-GGG motor domain
分子名称: ADP METAVANADATE, DI(HYDROXYETHYL)ETHER, GLYCEROL, ...
著者Ewert, W, Preller, M.
登録日2020-11-24
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Unraveling a Force-Generating Allosteric Pathway of Actomyosin Communication Associated with ADP and P i Release.
Int J Mol Sci, 22, 2020
7B32
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MST3 in complex with MRIA7
分子名称: 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one, Serine/threonine-protein kinase 24
著者Tesch, R, Rak, M, Joerger, A.C, Knapp, S, Structural Genomics Consortium (SGC)
登録日2020-11-28
公開日2020-12-16
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Structure-Based Design of Selective Salt-Inducible Kinase Inhibitors.
J.Med.Chem., 64, 2021
7AWZ
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Crystal structure of the computationally designed Scone-E protein
分子名称: (4S)-2-METHYL-2,4-PENTANEDIOL, Scone-E
著者Mylemans, B, Voet, A.R.D.
登録日2020-11-09
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystal structures of Scone: pseudosymmetric folding of a symmetric designer protein.
Acta Crystallogr D Struct Biol, 77, 2021
7AX9
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Crystal structure of the hPXR-LBD in complex with cis-chlordane
分子名称: (+)cis-chlordane, GLYCEROL, ISOPROPYL ALCOHOL, ...
著者Granell, M, Delfosse, V, Bourguet, W.
登録日2020-11-09
公開日2021-01-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Mechanistic insights into the synergistic activation of the RXR-PXR heterodimer by endocrine disruptor mixtures.
Proc.Natl.Acad.Sci.USA, 118, 2021

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