Structure of PDB 7gzb Chain A Binding Site BS01

Receptor Information

>7gzb Chain A (length=164) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSF

Ligand information

• Ligand ID: A1AKE
• InChI: InChI=1S/C17H14N4O4/c22-16(14-11-3-5-18-15(11)20-8-19-14)21-13(17(23)24)10-1-2-12-9(7-10)4-6-25-12/h1-3,5,7-8,13H,4,6H2,(H,21,22)(H,23,24)(H,18,19,20)
• InChIKey: GWSVTAOVQPLNIX-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc2c(cc1C(C(=O)O)NC(=O)c3c4cc[nH]c4ncn3)CCO2
  OpenEye OEToolkits 2.0.7: c1cc2c(cc1[C@@H](C(=O)O)NC(=O)c3c4cc[nH]c4ncn3)CCO2
  CACTVS 3.385: OC(=O)[C@@H](NC(=O)c1ncnc2[nH]ccc12)c3ccc4OCCc4c3
  ACDLabs 12.01: O=C(O)C(NC(=O)c1ncnc2[NH]ccc21)c1cc2CCOc2cc1
  CACTVS 3.385: OC(=O)[CH](NC(=O)c1ncnc2[nH]ccc12)c3ccc4OCCc4c3
• Formula: C17 H14 N4 O4
• Name: (2R)-(2,3-dihydro-1-benzofuran-5-yl)[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]acetic acid
• PDB chain: 7gzb Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gzb Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
• Resolution: 1.16 Å
• Binding residue (original residue number in PDB): A38 V49 A129 G130 F156 D157 L160
• Binding residue (residue number reindexed from 1): A34 V45 A125 G126 F152 D153 L156
• 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:7gzb, PDBe:7gzb, PDBj:7gzb
• PDBsum: 7gzb
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)