Structure of PDB 7oa4 Chain BBB Binding Site BS01

Receptor Information

>7oa4 Chain BBB (length=184) Species: 11577 (La Crosse virus)

GMDYQEYQQFLARINTARDACVAKDIDVDLLMARHDYFGRELCKSLNIEY
RNDVPFIDIILDIRPEVDPLTIDAPHITPDNYLYINNVLYIIDYKVSVSN
ESSVITYDKYYELTRDISDRLSIPIEIVIIRIDPVSRDLHINSDRFKELY
PTIVVDINFNQFFDLKQLLYEKFGDDEEFLLKVA

Ligand information

• Ligand ID: 0N8
• InChI: InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
• InChIKey: DGJZJCIAWLMRBY-ZHZULCJRSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)O)O
  CACTVS 3.370: OC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)O)\O
  ACDLabs 12.01: O=C(O)C(\O)=C\C(=O)C2(CCN(Cc1ccccc1)CC2)Cc3ccc(Cl)cc3
  CACTVS 3.370: OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
• Formula: C23 H24 Cl N O4
• Name: (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid
• ChEMBL: CHEMBL463590
• ZINC: ZINC000100970611
• PDB chain: 7oa4 Chain BBB Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7oa4 Crystal structure of the N-terminal endonuclease domain of La Crosse virus L-protein bound to compound L-742,001
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): M31 H34 D52 D79 D92 K94
• Binding residue (residue number reindexed from 1): M32 H35 D53 D80 D93 K95
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.7.7.48: RNA-directed RNA polymerase.
  3.1.-.-

External links

• PDB: RCSB:7oa4, PDBe:7oa4, PDBj:7oa4
• PDBsum: 7oa4
• PubMed: 38656310
• UniProt: A5HC98|L_BUNLC RNA-directed RNA polymerase L (Gene Name=L)