Structure of PDB 6egu Chain A Binding Site BS01

Receptor Information

>6egu Chain A (length=443) Species: 11588 (Rift Valley fever virus)

CSELIQASSRITTCSTETKCRLSGTALIRAGSVGAEACLMLKGVKEDQTK
FLKIKTVSSELSCREGQSYWTGSFSPKCLSSRRCHLVGECHVNRCLSWRD
NETSAEFSFVGESTTMRENKCFEQCGGHGCGCFNVNPSCLFVHTYLQSVR
KEALRVFNCIDWVHKLTLEITDFDGSVSTIDLGASSSRFTNWGSVSLSLD
AEGISGSNSFSFIESPGKGYAIVDEPFSEIPRQGFLGEIRCNSESSVLSA
HESCLRAPNLISYKPMIDQLECTTNLIDPFVVFERGSLPQTRNDKTFAAS
KGNRGVQAFSKGSVQADLTLMFDNFEVDFVGAAVSCDAAFLNLTGCYSCN
AGARVCLSITSTGTGTLSAHNKDGSLHIVLPSENGTKDQCQILHFTVPEV
EEEFMYSCDGDERPLLVKGTLIAIDPFDDRREAGGESTVVNPK

Ligand information

• Ligand ID: 43Y
• InChI: InChI=1S/C14H28NO8P/c1-6-13(16)20-10-12(23-14(17)7-2)11-22-24(18,19)21-9-8-15(3,4)5/h12H,6-11H2,1-5H3/p+1/t12-/m1/s1
• InChIKey: LMBVWVMURYPSQM-GFCCVEGCSA-O
• SMILES:
  OpenEye OEToolkits 1.7.6: CCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
  OpenEye OEToolkits 1.7.6: CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
  CACTVS 3.385: CCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
  CACTVS 3.385: CCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CC
  ACDLabs 12.01: O=C(OCC(OC(=O)CC)COP(=O)(OCC[N+](C)(C)C)O)CC
• Formula: C14 H29 N O8 P
• Name: [(2R)-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-2-propanoyloxy-propyl] propanoate;
  1,2-dipropionyl-sn-glycero-3-phosphocholine
• ZINC: ZINC000013508374
• PDB chain: 6egu Chain A Residue 1305

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6egu A glycerophospholipid-specific pocket in the RVFV class II fusion protein drives target membrane insertion.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R775 R776 C777 V780 C825 F826
• Binding residue (residue number reindexed from 1): R82 R83 C84 V87 C132 F133
• Annotation score: 1

External links

• PDB: RCSB:6egu, PDBe:6egu, PDBj:6egu
• PDBsum: 6egu
• PubMed: 29097548
• UniProt: P03518|GP_RVFV Envelopment polyprotein (Gene Name=GP)