Structure of PDB 8ers Chain A Binding Site BS01

Receptor Information

>8ers Chain A (length=167) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: WQO
• InChI: InChI=1S/C17H15NO5/c18-10-5-6-12(14(19)8-10)17(22)23-15-11-4-2-1-3-9(11)7-13(15)16(20)21/h1-6,8,13,15,19H,7,18H2,(H,20,21)/t13-,15-/m0/s1
• InChIKey: DWGIEIVAFVJIQU-ZFWWWQNUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)C[C@@H]([C@H]2OC(=O)c3ccc(cc3O)N)C(=O)O
  CACTVS 3.385: Nc1ccc(c(O)c1)C(=O)O[C@@H]2[C@H](Cc3ccccc23)C(O)=O
  ACDLabs 12.01: Nc1ccc(c(O)c1)C(=O)OC1c2ccccc2CC1C(=O)O
  CACTVS 3.385: Nc1ccc(c(O)c1)C(=O)O[CH]2[CH](Cc3ccccc23)C(O)=O
  OpenEye OEToolkits 2.0.7: c1ccc2c(c1)CC(C2OC(=O)c3ccc(cc3O)N)C(=O)O
• Formula: C17 H15 N O5
• Name: (1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
• PDB chain: 8ers Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8ers Ligand screen against SARS-CoV-2 NSP3 macrodomain
• Resolution: 1.05 Å
• Binding residue (original residue number in PDB): D22 G48 V49 A52 A129 F132
• Binding residue (residue number reindexed from 1): D20 G46 V47 A50 A127 F130
• 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.-

External links

• PDB: RCSB:8ers, PDBe:8ers, PDBj:8ers
• PDBsum: 8ers
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)