Structure of PDB 7lw6 Chain A Binding Site BS01

Receptor Information

>7lw6 Chain A (length=180) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

PRGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAATCTHLEVC
FMYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKE
NRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLD
EESRARIKTRLFTIRQEMASRSLWDSFRQS

Ligand information

• Ligand ID: RLT
• InChI: InChI=1S/C20H21FN6O5/c1-10-25-26-17(32-10)16(30)24-20(2,3)19-23-13(14(28)18(31)27(19)4)15(29)22-9-11-5-7-12(21)8-6-11/h5-8,28H,9H2,1-4H3,(H,22,29)(H,24,30)
• InChIKey: CZFFBEXEKNGXKS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.352: CN1C(=O)C(=C(N=C1C(C)(C)NC(=O)c2oc(C)nn2)C(=O)NCc3ccc(F)cc3)O
  OpenEye OEToolkits 1.7.0: Cc1nnc(o1)C(=O)NC(C)(C)C2=NC(=C(C(=O)N2C)O)C(=O)NCc3ccc(cc3)F
• Formula: C20 H21 F N6 O5
• Name: N-(4-fluorobenzyl)-5-hydroxy-1-methyl-2-(1-methyl-1-{[(5-methyl-1,3,4-oxadiazol-2-yl)carbonyl]amino}ethyl)-6-oxo-1,6-di hydropyrimidine-4-carboxamide;
  RALTEGRAVIR, MK0518
• ChEMBL: CHEMBL254316
• DrugBank: DB06817
• ZINC: ZINC000013831130
• PDB chain: 7lw6 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7lw6 Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
• Resolution: 2.38 Å
• Binding residue (original residue number in PDB): H41 F105 L106 D108 E119
• Binding residue (residue number reindexed from 1): H46 F91 L92 D94 E105
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:7lw6, PDBe:7lw6, PDBj:7lw6
• PDBsum: 7lw6
• PubMed: 36603507
• UniProt: C6H0Y9