Structure of PDB 7gzh Chain A Binding Site BS01

Receptor Information

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

SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSF

Ligand information

• Ligand ID: A1AKQ
• InChI: InChI=1S/C17H14BrN3O3/c18-13-3-1-10(2-4-13)14(8-15(22)23)21-17(24)12-7-11-5-6-19-16(11)20-9-12/h1-7,9,14H,8H2,(H,19,20)(H,21,24)(H,22,23)/t14-/m1/s1
• InChIKey: QCHNMSZXYHCZMN-CQSZACIVSA-N
• SMILES:
  ACDLabs 12.01: Brc1ccc(cc1)C(CC(=O)O)NC(=O)c1cc2cc[NH]c2nc1
  OpenEye OEToolkits 2.0.7: c1cc(ccc1C(CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br
  OpenEye OEToolkits 2.0.7: c1cc(ccc1[C@H](CC(=O)O)NC(=O)c2cc3cc[nH]c3nc2)Br
  CACTVS 3.385: OC(=O)C[CH](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3
  CACTVS 3.385: OC(=O)C[C@H](NC(=O)c1cnc2[nH]ccc2c1)c3ccc(Br)cc3
• Formula: C17 H14 Br N3 O3
• Name: (3R)-3-(4-bromophenyl)-3-[(1H-pyrrolo[2,3-b]pyridine-5-carbonyl)amino]propanoic acid
• PDB chain: 7gzh Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7gzh Group deposition of SARS-CoV-2 NSP3 Macrodomain in complex with inhibitors from the ASAP AViDD centre
• Resolution: 1.25 Å
• Binding residue (original residue number in PDB): D22 G48 A52 G130 F156 D157
• Binding residue (residue number reindexed from 1): D18 G44 A48 G126 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:7gzh, PDBe:7gzh, PDBj:7gzh
• PDBsum: 7gzh
• UniProt: P0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)