Structure of PDB 7frd Chain A Binding Site BS01

Receptor Information

>7frd Chain A (length=167) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGA
LNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNK
GEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVY
LAVFDKNLYDKLVSSFL

Ligand information

• Ligand ID: WY6
• InChI: InChI=1S/C18H22N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h3-7,11-12,14H,2,8-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1
• InChIKey: CYMALXAWPAIOPB-AWEZNQCLSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC[C@@H](CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3ccccc3
  CACTVS 3.385: CC[C@@H](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3
  OpenEye OEToolkits 2.0.7: CCC(CNc1c2c(nc[nH]2)ncn1)NC(=O)CCc3ccccc3
  ACDLabs 12.01: CCC(NC(=O)CCc1ccccc1)CNc1ncnc2nc[NH]c12
  CACTVS 3.385: CC[CH](CNc1ncnc2nc[nH]c12)NC(=O)CCc3ccccc3
• Formula: C18 H22 N6 O
• Name: 3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide
• PDB chain: 7frd Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7frd Ligand screen against SARS-CoV-2 NSP3 macrodomain
• Resolution: 1.0 Å
• Binding residue (original residue number in PDB): V49 A129 G130 F156 L160
• Binding residue (residue number reindexed from 1): V47 A127 G128 F154 L158
• 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:7frd, PDBe:7frd, PDBj:7frd
• PDBsum: 7frd
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)