Structure of PDB 7bf3 Chain B Binding Site BS02

Receptor Information

>7bf3 Chain B (length=172) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2)

GHMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGV
AGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPN
VNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRT
NVYLAVFDKNLYDKLVSSFLEM

Ligand information

• Ligand ID: ADN
• InChI: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
• InChIKey: OIRDTQYFTABQOQ-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
  ACDLabs 10.04: n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
• Formula: C10 H13 N5 O4
• Name: ADENOSINE
• ChEMBL: CHEMBL477
• DrugBank: DB00640
• ZINC: ZINC000002169830
• PDB chain: 7bf3 Chain B Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7bf3 Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D22 I23 G48 V49 F156
• Binding residue (residue number reindexed from 1): D23 I24 G49 V50 F157
• Annotation score: 3

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:7bf3, PDBe:7bf3, PDBj:7bf3
• PDBsum: 7bf3
• PubMed: 33850605
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)