Structure of PDB 7gze Chain A Binding Site BS01

Receptor Information

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

SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSF

Ligand information

• Ligand ID: A1AKH
• InChI: InChI=1S/C17H18BrN3O3/c1-21(2)13-7-8-14(19-10-13)17(24)20-15(9-16(22)23)11-3-5-12(18)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,20,24)(H,22,23)/t15-/m1/s1
• InChIKey: AIPFYHWZLYBABR-OAHLLOKOSA-N
• SMILES:
  CACTVS 3.385: CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(O)=O)c2ccc(Br)cc2
  OpenEye OEToolkits 2.0.7: CN(C)c1ccc(nc1)C(=O)NC(CC(=O)O)c2ccc(cc2)Br
  CACTVS 3.385: CN(C)c1ccc(nc1)C(=O)N[CH](CC(O)=O)c2ccc(Br)cc2
  OpenEye OEToolkits 2.0.7: CN(C)c1ccc(nc1)C(=O)N[C@@H](CC(=O)O)c2ccc(cc2)Br
  ACDLabs 12.01: O=C(NC(CC(=O)O)c1ccc(Br)cc1)c1ccc(cn1)N(C)C
• Formula: C17 H18 Br N3 O3
• Name: (3R)-3-(4-bromophenyl)-3-{[5-(dimethylamino)pyridine-2-carbonyl]amino}propanoic acid
• PDB chain: 7gze Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gze Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
• Resolution: 1.14 Å
• Binding residue (original residue number in PDB): G48 V49 A52 G130 V155 F156 D157 L160
• Binding residue (residue number reindexed from 1): G44 V45 A48 G126 V151 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:7gze, PDBe:7gze, PDBj:7gze
• PDBsum: 7gze
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)