Loading
PDBj
English日本語简体中文繁體中文한국어
✖
ﾒﾆｭｰPDBj@FacebookPDBj@TwitterPDBj@YouTubewwPDB FoundationwwPDB
RCSB PDBPDBeBMRBAdv. SearchSearch help
PDB: 18 件
6S35
DownloadVisualize
BU of 6s35 by Molmil
LSD1/CoREST1 complex with macrocyclic peptide inhibitor
分子名称: ALA-ARG-(D)LYS-MET-GLN-GLU-ALA-ARG-LYS-SER-THR, FLAVIN-ADENINE DINUCLEOTIDE, Lysine-specific histone demethylase 1A, ...
著者Talibov, V.O, Dobritzsch, D.
登録日2019-06-24
公開日2020-02-26
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Macrocyclic Peptides Uncover a Novel Binding Mode for Reversible Inhibitors of LSD1.
Acs Omega, 5, 2020
7QBB
DownloadVisualize
BU of 7qbb by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 18
分子名称: 3C-like proteinase nsp5, 7-isoquinolin-4-yl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-11-18
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7NEO
DownloadVisualize
BU of 7neo by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 15
分子名称: 2-cyclobutyl-7-(5-fluoropyridin-3-yl)-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-02-04
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7NBT
DownloadVisualize
BU of 7nbt by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 21
分子名称: 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-01-27
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7BJ1
DownloadVisualize
BU of 7bj1 by Molmil
Crystal structure of SMYD3 with diperodon S enantiomer bound to allosteric site
分子名称: ACETATE ION, Diperodon (S-enantiomer), GLYCEROL, ...
著者Talibov, V.O, Cederfelt, D, Dobritzsch, D, Danielson, U.H.
登録日2021-01-13
公開日2021-03-03
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.61 Å)
主引用文献Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase
Chembiochem, 22, 2021
7O46
DownloadVisualize
BU of 7o46 by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17
分子名称: 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5
著者Talibov, V.O.
登録日2021-04-05
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.23 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7BIJ
DownloadVisualize
BU of 7bij by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 13
分子名称: (3~{S})-3'-(5-fluoranylpyridin-3-yl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2021-01-12
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7ORW
DownloadVisualize
BU of 7orw by Molmil
Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00265
分子名称: 1H-benzimidazol-4-amine, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z.
登録日2021-06-06
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16.
Rsc Chem Biol, 3, 2022
7ORU
DownloadVisualize
BU of 7oru by Molmil
Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00221
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z.
登録日2021-06-06
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16.
Rsc Chem Biol, 3, 2022
7ORV
DownloadVisualize
BU of 7orv by Molmil
Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00239
分子名称: CHLORIDE ION, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z.
登録日2021-06-06
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16.
Rsc Chem Biol, 3, 2022
7ORR
DownloadVisualize
BU of 7orr by Molmil
Non-structural protein 10 (nsp10) from SARS CoV-2 in complex with fragment VT00022
分子名称: 4-PHENYL-1H-IMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Talibov, V.O, Kozielski, F, Sele, C, Lou, J, Dong, D, Wang, Q, Shi, X, Nyblom, M, Rogstam, A, Krojer, T, Knecht, W, Fisher, S.Z.
登録日2021-06-06
公開日2021-10-20
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Identification of fragments binding to SARS-CoV-2 nsp10 reveals ligand-binding sites in conserved interfaces between nsp10 and nsp14/nsp16.
Rsc Chem Biol, 3, 2022
7B2U
DownloadVisualize
BU of 7b2u by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 1
分子名称: (5S)-5-(cyclohexylmethyl)-3-(5-fluoropyridin-3-yl)imidazolidine-2,4-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2020-11-27
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B77
DownloadVisualize
BU of 7b77 by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 8
分子名称: 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2020-12-09
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B5Z
DownloadVisualize
BU of 7b5z by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 6
分子名称: 2-(1H-benzo[d][1,2,3]triazol-1-yl)-1-(4-methylenepiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2020-12-07
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7AU4
DownloadVisualize
BU of 7au4 by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 3
分子名称: (3~{S})-6-chloranyl-3'-(1,2-oxazol-3-ylmethyl)spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE
著者Talibov, V.O.
登録日2020-11-02
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7B2J
DownloadVisualize
BU of 7b2j by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 5
分子名称: 2-(1H-1,2,3-benzotriazol-1-yl)-1-(4-methylpiperidin-1-yl)ethan-1-one, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ...
著者Talibov, V.O.
登録日2020-11-27
公開日2022-02-23
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
6ZRB
DownloadVisualize
BU of 6zrb by Molmil
Crystal structure of SMYD3 conjugate with piperidine-based covalent inhibitor EM127
分子名称: ACETATE ION, Histone-lysine N-methyltransferase SMYD3, N-[1-(2-Chloroacetyl)piperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide, ...
著者Talibov, V.O, Eriksson, D.
登録日2020-07-13
公開日2022-07-27
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery of the 4-aminopiperidine-based compound EM127 for the site-specific covalent inhibition of SMYD3
Eur.J.Med.Chem., 2022
6YUH
DownloadVisualize
BU of 6yuh by Molmil
Crystal structure of SMYD3 with diperodon R enantiomer bound to allosteric site
分子名称: Diperodon, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ...
著者Cederfelt, D, Talibov, V.O, Dobritzsch, D, Danielson, U.H.
登録日2020-04-27
公開日2021-01-13
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.93 Å)
主引用文献Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase.
Chembiochem, 22, 2021

222624

件を2024-07-17に公開中

PDB statisticsPDBj update infoContact PDBjnumon