Structure of PDB 7sgu Chain A Binding Site BS01

Receptor Information

>7sgu Chain A (length=313) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

RTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEG
KTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLT
SIKWADNNSYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALIL
AYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGV
EAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYE
LKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITD
VFYKENSYTTTIK

Ligand information

• Ligand ID: 9EI
• InChI: InChI=1S/C16H13N3O/c17-13-8-12(9-18-10-13)16(20)19-15-7-3-5-11-4-1-2-6-14(11)15/h1-10H,17H2,(H,19,20)
• InChIKey: GCOPBALHEUXTEM-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C(Nc1cccc2ccccc21)c1cncc(N)c1
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)cccc2NC(=O)c3cc(cnc3)N
  CACTVS 3.385: Nc1cncc(c1)C(=O)Nc2cccc3ccccc23
• Formula: C16 H13 N3 O
• Name: 5-amino-N-(naphthalen-1-yl)pyridine-3-carboxamide
• PDB chain: 7sgu Chain A Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7sgu Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with PLP_Snyder608 inhibitor
• Resolution: 1.79 Å
• Binding residue (original residue number in PDB): D164 M208 Y264 Y268 Q269
• Binding residue (residue number reindexed from 1): D162 M206 Y262 Y266 Q267
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
  2.1.1.57: methyltransferase cap1.
  2.7.7.48: RNA-directed RNA polymerase.
  2.7.7.50: mRNA guanylyltransferase.
  3.1.13.-
  3.4.19.12: ubiquitinyl hydrolase 1.
  3.4.22.-
  3.4.22.69: SARS coronavirus main proteinase.
  3.6.4.12: DNA helicase.
  3.6.4.13: RNA helicase.
  4.6.1.-

Gene Ontology

Molecular Function

• GO:0008234 cysteine-type peptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:7sgu, PDBe:7sgu, PDBj:7sgu
• PDBsum: 7sgu
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)