Structure of PDB 7ex8 Chain A Binding Site BS03

Receptor Information

>7ex8 Chain A (length=180) Species: 1501396 (Ebinur lake virus)

DPMYEQFLQRIQAVRTATVAKDISADILEARHDYFGRELCRALDIEYRNN
VLLDEIILDVYPGVNLMEYNVPHVTPDNYIWTGDMLLILDYKVSVGHDST
EVTYKKYTTLILPVMQEIGINTEICIIRANPVTNQISIVGEQFKRLFPTI
PVELNFARFFELRKMLLDKFADDEEFLMMI

Ligand information

• Ligand ID: I27
• InChI: InChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
• InChIKey: GMZJWPXYPZTVQT-STZFKDTASA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)Cc3ccc(cc3)Cl)/O
  CACTVS 3.385: COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3
  OpenEye OEToolkits 2.0.7: COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)Cc3ccc(cc3)Cl)O
  CACTVS 3.385: COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3
• Formula: C24 H25 Cl2 N O4
• Name: methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoate
• PDB chain: 7ex8 Chain A Residue 203

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ex8 Structural and Biochemical Basis for Development of Diketo Acid Inhibitors Targeting the Cap-Snatching Endonuclease of the Ebinur Lake Virus (Order: Bunyavirales ).
• Resolution: 1.97 Å
• Binding residue (original residue number in PDB): L30 E31 H34 N52 D79 D92 Y93 K94
• Binding residue (residue number reindexed from 1): L28 E29 H32 N50 D77 D90 Y91 K92
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.

External links

• PDB: RCSB:7ex8, PDBe:7ex8, PDBj:7ex8
• PDBsum: 7ex8
• PubMed: 35266805
• UniProt: A0A059WLS9