[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

TitleStructural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 17366-17383, Year 2021
Publish dateJun 14, 2021 (structure data deposition date)
AuthorsKneller, D.W. / Li, H. / Galanie, S. / Phillips, G. / Labbe, A. / Weiss, K.L. / Zhang, Q. / Arnould, M.A. / Clyde, A. / Ma, H. ...Kneller, D.W. / Li, H. / Galanie, S. / Phillips, G. / Labbe, A. / Weiss, K.L. / Zhang, Q. / Arnould, M.A. / Clyde, A. / Ma, H. / Ramanathan, A. / Jonsson, C.B. / Head, M.S. / Coates, L. / Louis, J.M. / Bonnesen, P.V. / Kovalevsky, A.
External linksJ. Med. Chem. / PubMed:34705466
MethodsX-ray diffraction / neutron diffraction
Resolution1.85 - 2.2 Å
Structure data

PDB-7n8c:
Joint X-ray/neutron structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule5948770040
Method: X-RAY DIFFRACTION / NEUTRON DIFFRACTION / Resolution: 2.2 Å

PDB-7rls:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-68
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7rm2:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with Mcule-CSR-494190-S1
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7rmb:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7rme:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-52
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7rmt:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-70
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7rmz:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-7rn4:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-7rnh:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-7rnk:
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-71
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

Chemicals

ChemComp-YD1:
6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione

ChemComp-DOD:
DEUTERATED WATER / Heavy water

ChemComp-5YN:
6-[4-(3,4,5-trichlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

ChemComp-HOH:
WATER / Water

ChemComp-5YJ:
6-[4-(3,5-dichloro-4-methylphenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

ChemComp-5Z7:
6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

ChemComp-5Z3:
6-{4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione

ChemComp-5ZN:
2-chloro-4-[4-(2,6-dioxo-1,2,5,6-tetrahydropyrimidine-4-carbonyl)piperazin-1-yl]benzaldehyde

ChemComp-5ZJ:
6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione

ChemComp-H69:
6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

ChemComp-5ZW:
6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione

ChemComp-5ZT:
6-{4-[3-chloro-4-(hydroxymethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(3H,5H)-dione

Source
  • severe acute respiratory syndrome coronavirus 2
KeywordsHYDROLASE / cysteine protease / inhibitor complex / protonation states / HYDROLASE/INHIBITOR / 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