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Structure paper

タイトルCrystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
ジャーナル・号・ページNat Commun, Vol. 11, Page 5047-5047, Year 2020
掲載日2020年3月3日 (構造データの登録日)
著者Douangamath, A. / Fearon, D. / Gehrtz, P. / Krojer, T. / Lukacik, P. / Owen, C.D. / Resnick, E. / Strain-Damerell, C. / Aimon, A. / Abranyi-Balogh, P. ...Douangamath, A. / Fearon, D. / Gehrtz, P. / Krojer, T. / Lukacik, P. / Owen, C.D. / Resnick, E. / Strain-Damerell, C. / Aimon, A. / Abranyi-Balogh, P. / Brandao-Neto, J. / Carbery, A. / Davison, G. / Dias, A. / Downes, T.D. / Dunnett, L. / Fairhead, M. / Firth, J.D. / Jones, S.P. / Keeley, A. / Keseru, G.M. / Klein, H.F. / Martin, M.P. / Noble, M.E.M. / O'Brien, P. / Powell, A. / Reddi, R.N. / Skyner, R. / Snee, M. / Waring, M.J. / Wild, C. / London, N. / von Delft, F. / Walsh, M.A.
リンクNat Commun / PubMed:33028810
手法X線回折
解像度1.31 - 2.32 Å
構造データ

PDB-5r7y:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795
手法: X-RAY DIFFRACTION / 解像度: 1.65 Å

PDB-5r7z:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176
手法: X-RAY DIFFRACTION / 解像度: 1.59 Å

PDB-5r80:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z18197050
手法: X-RAY DIFFRACTION / 解像度: 1.93 Å

PDB-5r81:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110
手法: X-RAY DIFFRACTION / 解像度: 1.95 Å

PDB-5r82:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z219104216
手法: X-RAY DIFFRACTION / 解像度: 1.31 Å

PDB-5r83:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z44592329
手法: X-RAY DIFFRACTION / 解像度: 1.58 Å

PDB-5r84:
PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168
手法: X-RAY DIFFRACTION / 解像度: 1.83 Å

PDB-5re4:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129283193
手法: X-RAY DIFFRACTION / 解像度: 1.88 Å

PDB-5re5:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z33545544
手法: X-RAY DIFFRACTION / 解像度: 2.07 Å

PDB-5re6:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z54571979
手法: X-RAY DIFFRACTION / 解像度: 1.87 Å

PDB-5re7:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204
手法: X-RAY DIFFRACTION / 解像度: 1.79 Å

PDB-5re8:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2737076969
手法: X-RAY DIFFRACTION / 解像度: 1.81 Å

PDB-5re9:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434836
手法: X-RAY DIFFRACTION / 解像度: 1.72 Å

PDB-5rea:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z31432226
手法: X-RAY DIFFRACTION / 解像度: 1.63 Å

PDB-5reb:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434899
手法: X-RAY DIFFRACTION / 解像度: 1.68 Å

PDB-5rec:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1587220559
手法: X-RAY DIFFRACTION / 解像度: 1.73 Å

PDB-5red:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434865
手法: X-RAY DIFFRACTION / 解像度: 1.47 Å

PDB-5ree:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2217052426
手法: X-RAY DIFFRACTION / 解像度: 1.77 Å

PDB-5ref:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z24758179
手法: X-RAY DIFFRACTION / 解像度: 1.61 Å

PDB-5reg:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1545313172
手法: X-RAY DIFFRACTION / 解像度: 1.67 Å

PDB-5reh:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z111507846
手法: X-RAY DIFFRACTION / 解像度: 1.8 Å

PDB-5rei:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434856
手法: X-RAY DIFFRACTION / 解像度: 1.82 Å

PDB-5rej:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102241
手法: X-RAY DIFFRACTION / 解像度: 1.72 Å

PDB-5rek:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102327
手法: X-RAY DIFFRACTION / 解像度: 1.74 Å

PDB-5rel:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102340
手法: X-RAY DIFFRACTION / 解像度: 1.62 Å

PDB-5rem:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103016
手法: X-RAY DIFFRACTION / 解像度: 1.96 Å

PDB-5ren:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102425
手法: X-RAY DIFFRACTION / 解像度: 2.15 Å

PDB-5reo:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578
手法: X-RAY DIFFRACTION / 解像度: 1.88 Å

PDB-5rep:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102201
手法: X-RAY DIFFRACTION / 解像度: 1.81 Å

PDB-5rer:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102615
手法: X-RAY DIFFRACTION / 解像度: 1.88 Å

PDB-5res:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102281
手法: X-RAY DIFFRACTION / 解像度: 1.65 Å

PDB-5ret:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102269
手法: X-RAY DIFFRACTION / 解像度: 1.68 Å

PDB-5reu:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102395
手法: X-RAY DIFFRACTION / 解像度: 1.69 Å

PDB-5rev:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103072
手法: X-RAY DIFFRACTION / 解像度: 1.6 Å

PDB-5rew:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102275
手法: X-RAY DIFFRACTION / 解像度: 1.55 Å

PDB-5rex:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102287
手法: X-RAY DIFFRACTION / 解像度: 2.07 Å

PDB-5rey:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102911
手法: X-RAY DIFFRACTION / 解像度: 1.96 Å

PDB-5rez:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0129
手法: X-RAY DIFFRACTION / 解像度: 1.79 Å

PDB-5rf0:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with POB0073
手法: X-RAY DIFFRACTION / 解像度: 1.65 Å

PDB-5rf1:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00023830
手法: X-RAY DIFFRACTION / 解像度: 1.73 Å

PDB-5rf2:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741969146
手法: X-RAY DIFFRACTION / 解像度: 1.53 Å

PDB-5rf3:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741970824
手法: X-RAY DIFFRACTION / 解像度: 1.5 Å

PDB-5rf4:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125
手法: X-RAY DIFFRACTION / 解像度: 1.61 Å

PDB-5rf5:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z3241250482
手法: X-RAY DIFFRACTION / 解像度: 1.74 Å

PDB-5rf6:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1348371854
手法: X-RAY DIFFRACTION / 解像度: 1.45 Å

PDB-5rf7:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z316425948_minor
手法: X-RAY DIFFRACTION / 解像度: 1.54 Å

PDB-5rf8:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z271004858
手法: X-RAY DIFFRACTION / 解像度: 1.44 Å

PDB-5rf9:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z217038356
手法: X-RAY DIFFRACTION / 解像度: 1.43 Å

PDB-5rfa:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2643472210
手法: X-RAY DIFFRACTION / 解像度: 1.52 Å

PDB-5rfb:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1271660837
手法: X-RAY DIFFRACTION / 解像度: 1.48 Å

PDB-5rfc:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z979145504
手法: X-RAY DIFFRACTION / 解像度: 1.4 Å

PDB-5rfd:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z126932614
手法: X-RAY DIFFRACTION / 解像度: 1.41 Å

PDB-5rfe:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z509756472
手法: X-RAY DIFFRACTION / 解像度: 1.46 Å

PDB-5rff:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102704
手法: X-RAY DIFFRACTION / 解像度: 1.78 Å

PDB-5rfg:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102372
手法: X-RAY DIFFRACTION / 解像度: 2.32 Å

PDB-5rfh:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277
手法: X-RAY DIFFRACTION / 解像度: 1.58 Å

PDB-5rfi:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102353
手法: X-RAY DIFFRACTION / 解像度: 1.69 Å

PDB-5rfj:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0103067
手法: X-RAY DIFFRACTION / 解像度: 1.8 Å

PDB-5rfk:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102575
手法: X-RAY DIFFRACTION / 解像度: 1.75 Å

PDB-5rfl:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102389
手法: X-RAY DIFFRACTION / 解像度: 1.64 Å

PDB-5rfm:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102539
手法: X-RAY DIFFRACTION / 解像度: 2.06 Å

PDB-5rfn:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102868
手法: X-RAY DIFFRACTION / 解像度: 1.8 Å

PDB-5rfo:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102972
手法: X-RAY DIFFRACTION / 解像度: 1.83 Å

PDB-5rfp:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102190
手法: X-RAY DIFFRACTION / 解像度: 2.03 Å

PDB-5rfq:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102179
手法: X-RAY DIFFRACTION / 解像度: 1.76 Å

PDB-5rfr:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102169
手法: X-RAY DIFFRACTION / 解像度: 1.71 Å

PDB-5rfs:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102739
手法: X-RAY DIFFRACTION / 解像度: 1.7 Å

PDB-5rft:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102432
手法: X-RAY DIFFRACTION / 解像度: 1.58 Å

PDB-5rfu:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102121
手法: X-RAY DIFFRACTION / 解像度: 1.53 Å

PDB-5rfv:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102306
手法: X-RAY DIFFRACTION / 解像度: 1.48 Å

PDB-5rfw:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102243
手法: X-RAY DIFFRACTION / 解像度: 1.43 Å

PDB-5rfx:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102254
手法: X-RAY DIFFRACTION / 解像度: 1.55 Å

PDB-5rfy:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974
手法: X-RAY DIFFRACTION / 解像度: 1.9 Å

PDB-5rfz:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102274
手法: X-RAY DIFFRACTION / 解像度: 1.68 Å

PDB-5rg0:
PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102535
手法: X-RAY DIFFRACTION / 解像度: 1.72 Å

PDB-5rg1:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00024905
手法: X-RAY DIFFRACTION / 解像度: 1.65 Å

PDB-5rg2:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025058
手法: X-RAY DIFFRACTION / 解像度: 1.63 Å

PDB-5rg3:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with NCL-00025412
手法: X-RAY DIFFRACTION / 解像度: 1.58 Å

PDB-5rgg:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2856434890 (Mpro-x0165)
手法: X-RAY DIFFRACTION / 解像度: 2.26 Å

PDB-5rgh:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1619978933 (Mpro-x0395)
手法: X-RAY DIFFRACTION / 解像度: 1.7 Å

PDB-5rgi:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z369936976 (Mpro-x0397)
手法: X-RAY DIFFRACTION / 解像度: 1.57 Å

PDB-5rgj:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1401276297 (Mpro-x0425)
手法: X-RAY DIFFRACTION / 解像度: 1.34 Å

PDB-5rgk:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1310876699 (Mpro-x0426)
手法: X-RAY DIFFRACTION / 解像度: 1.43 Å

PDB-5rgl:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102962 (Mpro-x0705)
手法: X-RAY DIFFRACTION / 解像度: 1.76 Å

PDB-5rgm:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102142 (Mpro-x0708)
手法: X-RAY DIFFRACTION / 解像度: 2.04 Å

PDB-5rgn:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102759 (Mpro-x0731)
手法: X-RAY DIFFRACTION / 解像度: 1.86 Å

PDB-5rgo:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102248 (Mpro-x0736)
手法: X-RAY DIFFRACTION / 解像度: 1.74 Å

PDB-5rgp:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102628 (Mpro-x0771)
手法: X-RAY DIFFRACTION / 解像度: 2.07 Å

PDB-5rgq:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1849009686 (Mpro-x1086)
手法: X-RAY DIFFRACTION / 解像度: 2.15 Å

PDB-5rgr:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z328695024 (Mpro-x1101)
手法: X-RAY DIFFRACTION / 解像度: 1.41 Å

PDB-5rgs:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1259086950 (Mpro-x1163)
手法: X-RAY DIFFRACTION / 解像度: 1.72 Å

PDB-5rhb:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib030 (Mpro-x2097)
手法: X-RAY DIFFRACTION / 解像度: 1.43 Å

PDB-5rhc:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Cov_HetLib053 (Mpro-x2119)
手法: X-RAY DIFFRACTION / 解像度: 1.58 Å

PDB-5rhd:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with SF013 (Mpro-x2193)
手法: X-RAY DIFFRACTION / 解像度: 1.57 Å

PDB-5rhe:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-42 (Mpro-x2052)
手法: X-RAY DIFFRACTION / 解像度: 1.56 Å

PDB-5rhf:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with PG-COV-34 (Mpro-x2754)
手法: X-RAY DIFFRACTION / 解像度: 1.76 Å

化合物

ChemComp-JFM:
N-(2-phenylethyl)methanesulfonamide / N-フェネチルメタンスルホンアミド

ChemComp-DMS:
DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤*YM

ChemComp-CL:
Unknown entry / クロリド

ChemComp-HOH:
WATER

ChemComp-HWH:
~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide / N-[2-(5-フルオロ-1H-インド-ル-3-イル)エチル]アセトアミド

ChemComp-RZG:
methyl 4-sulfamoylbenzoate / 4-スルファモイル安息香酸メチル

ChemComp-RZJ:
1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide

ChemComp-RZS:
6-(ethylamino)pyridine-3-carbonitrile

ChemComp-K0G:
N-phenyl-N'-pyridin-3-ylurea / 1-(3-ピリジル)-3-フェニル尿素

ChemComp-GWS:
2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide

ChemComp-SZY:
N-(4-methylpyridin-3-yl)acetamide / 3-(アセチルアミノ)-4-メチルピリジン

ChemComp-T0J:
N~1~-phenylpiperidine-1,4-dicarboxamide

ChemComp-O0S:
N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide

ChemComp-T0S:
N-[(4-sulfamoylphenyl)methyl]acetamide / N-(4-スルファモイルベンジル)アセトアミド

ChemComp-T0V:
1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine

ChemComp-LPZ:
2-(4-methylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone

ChemComp-JGP:
(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone

ChemComp-T0Y:
1-[(thiophen-3-yl)methyl]piperidin-4-ol

ChemComp-T1J:
2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol / 2-[(1H-ベンゾイミダゾ-ル-2-イルアミノ)メチル]フェノ-ル

ChemComp-JJG:
4-[2-(phenylsulfanyl)ethyl]morpholine / フェニル(2-モルホリノエチル)スルフィド

ChemComp-T1M:
(2R,3R)-1-benzyl-2-methylpiperidin-3-ol

ChemComp-6SU:
methyl 3-(methylsulfonylamino)benzoate / 3-(メチルスルホニルアミノ)安息香酸メチル

ChemComp-LWA:
(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide

ChemComp-AWP:
1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea

ChemComp-T1S:
4-[(3-chlorophenyl)methyl]morpholine

ChemComp-T1V:
1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T1Y:
1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T2G:
1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T2J:
1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one

ChemComp-T2V:
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one

ChemComp-T2Y:
N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide

ChemComp-T3G:
1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T3J:
1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one

ChemComp-T3V:
1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T47:
1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T4D:
2-[(4-acetylpiperazin-1-yl)sulfonyl]benzonitrile

ChemComp-T4J:
N-[3-(thiomorpholine-4-carbonyl)phenyl]acetamide

ChemComp-T4M:
N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide / N-[(R)-1-(1-ナフチル)エチル]アセトアミド

ChemComp-T4V:
1-{4-[(naphthalen-1-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T4Y:
1-{4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

ChemComp-T54:
(1R,2S)-2-(thiophen-3-yl)cyclopentane-1-carboxamide

ChemComp-T5D:
[1-(pyridin-2-yl)cyclopentyl]methanol

ChemComp-T5G:
4-bromobenzene-1-sulfonamide / 4-ブロモベンゼンスルホンアミド

ChemComp-HVB:
1-azanylpropylideneazanium

ChemComp-T5V:
pyrimidin-5-amine / ピリミジン-5-アミン

ChemComp-T5Y:
pyridin-2-ol / 2-ピリドン

ChemComp-HV2:
1,1-bis(oxidanylidene)thietan-3-ol / 3-ヒドロキシチエタン1,1-ジオキシド

ChemComp-NTG:
5-(1,4-oxazepan-4-yl)pyridine-2-carbonitrile

ChemComp-T67:
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethan-1-one

ChemComp-SFY:
4-amino-N-(pyridin-2-yl)benzenesulfonamide / スルファピリジン / 薬剤, 抗生剤*YM

ChemComp-S7D:
1-[(2~{S})-2-methylmorpholin-4-yl]-2-pyrazol-1-yl-ethanone

ChemComp-JGY:
1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide

ChemComp-K3S:
N-[(1-methyl-1H-1,2,3-triazol-4-yl)methyl]ethanamine

ChemComp-K1Y:
methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate

ChemComp-T6J:
2-[(methylsulfonyl)methyl]-1H-benzimidazole / 2-(メチルスルホニルメチル)-1H-ベンゾイミダゾ-ル

ChemComp-JGG:
N-[(4-cyanophenyl)methyl]morpholine-4-carboxamide

ChemComp-T6M:
1-{4-[(4-chlorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T6V:
N-[(3S)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-phenylacetamide

ChemComp-T6Y:
1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T71:
1-{4-[(2,5-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T7A:
N-(4-methoxy-1,3-benzothiazol-2-yl)acetamide

ChemComp-T7D:
N-(1-acetylpiperidin-4-yl)benzamide

ChemComp-T7G:
1-acetyl-N-(2-hydroxyphenyl)piperidine-4-carboxamide

ChemComp-T7J:
N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-methylphenyl)acetamide

ChemComp-T7P:
N-[(3R)-1,1-dioxo-2,3-dihydro-1H-1lambda~6~-thiophen-3-yl]-N-(4-fluorophenyl)acetamide

ChemComp-T7S:
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

ChemComp-T7V:
N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide

ChemComp-T7Y:
N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

ChemComp-T81:
1-{4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T84:
1-{4-[(thiophen-3-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T8A:
1-[(4S)-4-phenyl-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one

ChemComp-T8D:
1-{4-[(5-chlorothiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-T8J:
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethan-1-one

ChemComp-T8M:
1-{4-[(thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one

ChemComp-T8P:
1-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-one

ChemComp-T8S:
1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide

ChemComp-T8V:
N-(2-chloropyridin-3-yl)acetamide / 2-クロロ-3-アセチルアミノピリジン

ChemComp-T8Y:
1,1'-(piperazine-1,4-diyl)di(ethan-1-one) / 1,4-ジアセチルピペラジン

ChemComp-T9J:
Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide

ChemComp-T9M:
N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide

ChemComp-T9P:
N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide

ChemComp-NZD:
4-methyl-N-phenylpiperazine-1-carboxamide / 4-メチル-N-フェニルピペラジン-1-カルボアミド

ChemComp-U0M:
5-fluoro-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,2,3,6-tetrahydropyridine

ChemComp-U0P:
N'-cyclopropyl-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

ChemComp-U0S:
(5S)-7-(pyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane

ChemComp-U0V:
2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide

ChemComp-U0Y:
1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one

ChemComp-U1D:
N'-acetyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

ChemComp-U1A:
1-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-U1G:
1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one

ChemComp-U1M:
1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one

ChemComp-U1V:
1-(4-fluoro-2-methylphenyl)methanesulfonamide

ChemComp-K1G:
N,1-dimethyl-N-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

ChemComp-S7V:
[(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol / (2R)-4-ベンジル-2-(ヒドロキシメチル)モルホリン

ChemComp-USD:
(E)-1-(pyrimidin-2-yl)methanimine

ChemComp-USA:
(E)-1-(1H-imidazol-2-yl)methanimine

ChemComp-US7:
1-[4-(methylsulfonyl)phenyl]piperazine

ChemComp-UPD:
1-acetyl-N-(6-methoxypyridin-3-yl)piperidine-4-carboxamide

ChemComp-UPJ:
1-acetyl-N-methyl-N-phenylpiperidine-4-carboxamide

由来
  • severe acute respiratory syndrome coronavirus 2 (ウイルス)
キーワードHYDROLASE/HYDROLASE INHIBITOR / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / HYDROLASE-HYDROLASE INHIBITOR complex

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万見文献について

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お知らせ

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2022年2月9日: EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

  • EMDBのヘッダファイルのバージョン3が、公式のフォーマットとなりました。
  • これまでは公式だったバージョン1.9は、アーカイブから削除されます。

関連情報:EMDBヘッダ

外部リンク:wwPDBはEMDBデータモデルのバージョン3へ移行します

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2020年8月12日: 新型コロナ情報

新型コロナ情報

URL: https://pdbj.org/emnavi/covid19.php

新ページ: EM Navigatorに新型コロナウイルスの特設ページを開設しました。

関連情報:Covid-19情報 / 2020年3月5日: 新型コロナウイルスの構造データ

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2020年3月5日: 新型コロナウイルスの構造データ

新型コロナウイルスの構造データ

関連情報:万見生物種 / 2020年8月12日: 新型コロナ情報

外部リンク:COVID-19特集ページ - PDBj / 今月の分子2020年2月:コロナウイルスプロテーアーゼ

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2019年1月31日: EMDBのIDの桁数の変更

EMDBのIDの桁数の変更

  • EMDBエントリに付与されているアクセスコード(EMDB-ID)は4桁の数字(例、EMD-1234)でしたが、間もなく枯渇します。これまでの4桁のID番号は4桁のまま変更されませんが、4桁の数字を使い切った後に発行されるIDは5桁以上の数字(例、EMD-12345)になります。5桁のIDは2019年の春頃から発行される見通しです。
  • EM Navigator/万見では、接頭語「EMD-」は省略されています。

関連情報:Q: 「EMD」とは何ですか? / 万見/EM NavigatorにおけるID/アクセスコードの表記

外部リンク:EMDB Accession Codes are Changing Soon! / PDBjへお問い合わせ

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2017年7月12日: PDB大規模アップデート

PDB大規模アップデート

  • 新バージョンのPDBx/mmCIF辞書形式に基づくデータがリリースされました。
  • 今回の更新はバージョン番号が4から5になる大規模なもので、全エントリデータの書き換えが行われる「Remediation」というアップデートに該当します。
  • このバージョンアップで、電子顕微鏡の実験手法に関する多くの項目の書式が改定されました(例:em_softwareなど)。
  • EM NavigatorとYorodumiでも、この改定に基づいた表示内容になります。

外部リンク:wwPDB Remediation / OneDepデータ基準に準拠した、より強化された内容のモデル構造ファイルが、PDBアーカイブで公開されました。

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万見文献

EMDB/PDB/SASBDBから引用されている文献のデータベース

  • EMDB/PDB/SASBDBのエントリから引用されている文献のデータベースです
  • Pubmedのデータを利用しています

関連情報:EMDB / PDB / SASBDB / 万見 (Yorodumi) / EMN文献 / 新しいEM Navigatorと万見の変更点

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