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6W79

Structure of SARS-CoV main protease bound to potent broad-spectrum non-covalent inhibitor X77

Functional Information from GO Data
ChainGOidnamespacecontents
A0008233molecular_functionpeptidase activity
A0019082biological_processviral protein processing
Functional Information from PDB Data
site_idAC1
Number of Residues2
Detailsbinding site for residue DMS A 401
ChainResidue
AASN84
AHOH753

site_idAC2
Number of Residues16
Detailsbinding site for residue X77 A 402
ChainResidue
AHIS163
AHIS164
AMET165
AGLU166
AASP187
AGLN189
AHOH545
AHOH571
AHOH638
AHIS41
APHE140
ALEU141
AASN142
AGLY143
ASER144
ACYS145

site_idAC3
Number of Residues8
Detailsbinding site for residue MES A 403
ChainResidue
AARG105
AHIS134
APHE181
ATYR182
AGLY183
AHOH657
AHOH680
AHOH878

site_idAC4
Number of Residues9
Detailsbinding site for residue MES A 404
ChainResidue
AASN53
AASP56
AARG60
AARG222
APHE223
AGLU270
AHOH540
AHOH585
AHOH722

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues2
DetailsACT_SITE: For 3CL-PRO activity => ECO:0000255|PROSITE-ProRule:PRU00772
ChainResidueDetails
AHIS41
ACYS145

site_idSWS_FT_FI2
Number of Residues1
DetailsSITE: Cleavage; by 3CL-PRO => ECO:0000269|PubMed:14561748
ChainResidueDetails
AGLN306

Catalytic Information from CSA
site_idMCSA1
Number of Residues3
DetailsM-CSA 830
ChainResidueDetails
AHIS41proton acceptor, proton donor
AGLY143electrostatic stabiliser
ACYS145electrostatic stabiliser

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PDB entries from 2024-10-30

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