[English] 日本語
Yorodumi Papers
- Database of articles cited by EMDB/PDB/SASBDB data -

+
Search query

Keywords
Structure methods
Author
Journal
IF

-
Structure paper

TitlePanDDA analysis group deposition SARS-CoV-2 main protease fragment screen
Journal, issue, pagesTo Be Published
Publish dateMay 15, 2020 (structure data deposition date)
AuthorsFearon, D. / Owen, C.D. / Douangamath, A. / Lukacik, P. / Powell, A.J. / Strain-Damerell, C.M. / Resnick, E. / Krojer, T. / Gehrtz, P. / Wild, C. ...Fearon, D. / Owen, C.D. / Douangamath, A. / Lukacik, P. / Powell, A.J. / Strain-Damerell, C.M. / Resnick, E. / Krojer, T. / Gehrtz, P. / Wild, C. / Aimon, A. / Brandao-Neto, J. / Carbery, A. / Dunnett, L. / Skyner, R. / Snee, M. / London, N. / Walsh, M.A. / von Delft, F.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution1.34 - 2.22 Å
Structure data

PDB-5rgt:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011607 (Mpro-x2540)
Method: X-RAY DIFFRACTION / Resolution: 2.22 Å

PDB-5rgu:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622180 (Mpro-x2562)
Method: X-RAY DIFFRACTION / Resolution: 2.108 Å

PDB-5rgv:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444622066 (Mpro-x2563)
Method: X-RAY DIFFRACTION / Resolution: 1.82 Å

PDB-5rgw:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621910 (Mpro-x2569)
Method: X-RAY DIFFRACTION / Resolution: 1.43 Å

PDB-5rgx:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1344037997 (Mpro-x2572)
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5rgy:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1535580916 (Mpro-x2581)
Method: X-RAY DIFFRACTION / Resolution: 1.976 Å

PDB-5rgz:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1343543528 (Mpro-x2600)
Method: X-RAY DIFFRACTION / Resolution: 1.52 Å

PDB-5rh0:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1286870272 (Mpro-x2608)
Method: X-RAY DIFFRACTION / Resolution: 1.916 Å

PDB-5rh1:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z2010253653 (Mpro-x2643)
Method: X-RAY DIFFRACTION / Resolution: 1.96 Å

PDB-5rh2:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1129289650 (Mpro-x2646)
Method: X-RAY DIFFRACTION / Resolution: 1.827 Å

PDB-5rh3:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1264525706 (Mpro-x2649)
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-5rh4:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659)
Method: X-RAY DIFFRACTION / Resolution: 1.34 Å

PDB-5rh5:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694)
Method: X-RAY DIFFRACTION / Resolution: 1.72 Å

PDB-5rh6:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011588 (Mpro-x2703)
Method: X-RAY DIFFRACTION / Resolution: 1.6 Å

PDB-5rh7:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705)
Method: X-RAY DIFFRACTION / Resolution: 1.71 Å

PDB-5rh8:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4444621965 (Mpro-x2764)
Method: X-RAY DIFFRACTION / Resolution: 1.81 Å

PDB-5rh9:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776)
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-5rha:
PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z147647874 (Mpro-x2779)
Method: X-RAY DIFFRACTION / Resolution: 1.51 Å

Chemicals

ChemComp-DMS:
DIMETHYL SULFOXIDE / DMSO, precipitant*YM / Dimethyl sulfoxide

ChemComp-UHS:
N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(5-tert-butyl-1,2-oxazol-3-yl)propanamide

ChemComp-HOH:
WATER / Water

ChemComp-UGD:
N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide

ChemComp-UGG:
2-(isoquinolin-4-yl)-N-phenylacetamide

ChemComp-UGM:
2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide

ChemComp-UGP:
2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide

ChemComp-UGS:
N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide

ChemComp-UH1:
2-(3-cyanophenyl)-N-(pyridin-3-yl)acetamide

ChemComp-UH4:
N-(5-methylthiophen-2-yl)-N'-pyridin-3-ylurea

ChemComp-UGV:
2-(5-chlorothiophen-2-yl)-N-(pyridin-3-yl)acetamide

ChemComp-UH7:
2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)acetamide

ChemComp-UHA:
(2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide

ChemComp-UHG:
(2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid

ChemComp-UHV:
N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

ChemComp-UHY:
N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]-N-[6-(propan-2-yl)pyridin-3-yl]propanamide

ChemComp-UJ1:
N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

ChemComp-UHM:
2-(cyanomethoxy)-N-[(1,2-thiazol-4-yl)methyl]benzamide

ChemComp-UJ4:
N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide

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

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE/HYDROLASE INHIBITOR / SGC - Diamond I04-1 fragment screening / PanDDA / XChemExplorer / HYDROLASE-HYDROLASE INHIBITOR complex

+
About Yorodumi Papers

-
News

-
Feb 9, 2022. New format data for meta-information of EMDB entries

New format data for meta-information of EMDB entries

  • Version 3 of the EMDB header file is now the official format.
  • The previous official version 1.9 will be removed from the archive.

Related info.:EMDB header

External links:wwPDB to switch to version 3 of the EMDB data model

-
Aug 12, 2020. Covid-19 info

Covid-19 info

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

New page: Covid-19 featured information page in EM Navigator.

Related info.:Covid-19 info / Mar 5, 2020. Novel coronavirus structure data

+
Mar 5, 2020. Novel coronavirus structure data

Novel coronavirus structure data

Related info.:Yorodumi Speices / Aug 12, 2020. Covid-19 info

External links:COVID-19 featured content - PDBj / Molecule of the Month (242)：Coronavirus Proteases

+
Jan 31, 2019. EMDB accession codes are about to change! (news from PDBe EMDB page)

EMDB accession codes are about to change! (news from PDBe EMDB page)

  • The allocation of 4 digits for EMDB accession codes will soon come to an end. Whilst these codes will remain in use, new EMDB accession codes will include an additional digit and will expand incrementally as the available range of codes is exhausted. The current 4-digit format prefixed with “EMD-” (i.e. EMD-XXXX) will advance to a 5-digit format (i.e. EMD-XXXXX), and so on. It is currently estimated that the 4-digit codes will be depleted around Spring 2019, at which point the 5-digit format will come into force.
  • The EM Navigator/Yorodumi systems omit the EMD- prefix.

Related info.:Q: What is EMD? / ID/Accession-code notation in Yorodumi/EM Navigator

External links:EMDB Accession Codes are Changing Soon! / Contact to PDBj

+
Jul 12, 2017. Major update of PDB

Major update of PDB

  • wwPDB released updated PDB data conforming to the new PDBx/mmCIF dictionary.
  • This is a major update changing the version number from 4 to 5, and with Remediation, in which all the entries are updated.
  • In this update, many items about electron microscopy experimental information are reorganized (e.g. em_software).
  • Now, EM Navigator and Yorodumi are based on the updated data.

External links:wwPDB Remediation / Enriched Model Files Conforming to OneDep Data Standards Now Available in the PDB FTP Archive

-
Yorodumi Papers

Database of articles cited by EMDB/PDB/SASBDB data

  • Database of articles cited by EMDB, PDB, and SASBDB entries
  • Using PubMed data

Related info.:EMDB / PDB / SASBDB / Yorodumi / EMN Papers / Changes in new EM Navigator and Yorodumi

Read more