Structure of PDB 7lp7 Chain A Binding Site BS01

Receptor Information

>7lp7 Chain A (length=180) Species: 655278 (Influenza A virus (A/Luxembourg/43/2009(H1N1)))

RGSHMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCF
MYSDGGSKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDE
ESRARIKTRLFTIRQEMASRSLWDSFRQSE

Ligand information

• Ligand ID: YAD
• InChI: InChI=1S/C24H25N5O5/c30-20-19(22(31)26-13-10-16-8-11-25-12-9-16)27-21(28-23(20)32)18-7-4-14-29(18)24(33)34-15-17-5-2-1-3-6-17/h1-3,5-6,8-9,11-12,18,30H,4,7,10,13-15H2,(H,26,31)(H,27,28,32)/t18-/m0/s1
• InChIKey: PLCSROHBVUGSBJ-SFHVURJKSA-N
• SMILES:
  CACTVS 3.385: OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccncc4
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)COC(=O)N2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)NCCc4ccncc4
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)COC(=O)N2CCCC2C3=NC(=C(C(=O)N3)O)C(=O)NCCc4ccncc4
  CACTVS 3.385: OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)OCc3ccccc3)C(=O)NCCc4ccncc4
• Formula: C24 H25 N5 O5
• Name: (phenylmethyl) (2~{S})-2-[5-oxidanyl-6-oxidanylidene-4-(2-pyridin-4-ylethylcarbamoyl)-1~{H}-pyrimidin-2-yl]pyrrolidine-1-carboxylate
• PDB chain: 7lp7 Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7lp7 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: 2.5 Å
• Binding residue (original residue number in PDB): A20 Y24 E26 I38 H41 E80 D108 E119
• Binding residue (residue number reindexed from 1): A24 Y28 E30 I42 H45 E65 D93 E104
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0003723 RNA binding

Biological Process

• GO:0039694 viral RNA genome replication

External links

• PDB: RCSB:7lp7, PDBe:7lp7, PDBj:7lp7
• PDBsum: 7lp7
• UniProt: C6H0Y9