Structure of PDB 7gz8 Chain A Binding Site BS01

Receptor Information

>7gz8 Chain A (length=164) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSF

Ligand information

• Ligand ID: A1AJW
• InChI: InChI=1S/C11H16N4O/c1-7(2)9(5-16)15-11-8-3-4-12-10(8)13-6-14-11/h3-4,6-7,9,16H,5H2,1-2H3,(H2,12,13,14,15)/t9-/m0/s1
• InChIKey: UQNGWKIAUTZMKI-VIFPVBQESA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CC(C)C(CO)Nc1c2cc[nH]c2ncn1
  OpenEye OEToolkits 2.0.7: CC(C)[C@H](CO)Nc1c2cc[nH]c2ncn1
  CACTVS 3.385: CC(C)[CH](CO)Nc1ncnc2[nH]ccc12
  CACTVS 3.385: CC(C)[C@H](CO)Nc1ncnc2[nH]ccc12
  ACDLabs 12.01: CC(C)C(CO)Nc1ncnc2[NH]ccc21
• Formula: C11 H16 N4 O
• Name: (2R)-3-methyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
• PDB chain: 7gz8 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gz8 Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
• Resolution: 1.15 Å
• Binding residue (original residue number in PDB): D22 I23 V49 F156 D157
• Binding residue (residue number reindexed from 1): D18 I19 V45 F152 D153
• 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:7gz8, PDBe:7gz8, PDBj:7gz8
• PDBsum: 7gz8
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)