Structure of PDB 7gz9 Chain A Binding Site BS01

Receptor Information

>7gz9 Chain A (length=164) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSF

Ligand information

• Ligand ID: A1AJX
• InChI: InChI=1S/C11H15N5O/c1-6(2)8(9(12)17)16-11-7-3-4-13-10(7)14-5-15-11/h3-6,8H,1-2H3,(H2,12,17)(H2,13,14,15,16)/t8-/m1/s1
• InChIKey: RBCLNCQDYKLDOO-MRVPVSSYSA-N
• SMILES:
  CACTVS 3.385: CC(C)[C@@H](Nc1ncnc2[nH]ccc12)C(N)=O
  CACTVS 3.385: CC(C)[CH](Nc1ncnc2[nH]ccc12)C(N)=O
  ACDLabs 12.01: NC(=O)C(Nc1ncnc2[NH]ccc21)C(C)C
  OpenEye OEToolkits 2.0.7: CC(C)[C@H](C(=O)N)Nc1c2cc[nH]c2ncn1
  OpenEye OEToolkits 2.0.7: CC(C)C(C(=O)N)Nc1c2cc[nH]c2ncn1
• Formula: C11 H15 N5 O
• Name: N~2~-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-D-valinamide
• PDB chain: 7gz9 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gz9 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): D22 I23 G48 V49 F156 D157
• Binding residue (residue number reindexed from 1): D18 I19 G44 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:7gz9, PDBe:7gz9, PDBj:7gz9
• PDBsum: 7gz9
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)