Structure of PDB 6nae Chain A Binding Site BS01

Receptor Information

>6nae Chain A (length=238) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976)

SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPS
ATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRG
FPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVV
AFLILPSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLL
QLNETIYTSGKRSNTTGKLIWKVNPEWAFWEAAAAAAA

Ligand information

• Ligand ID: KHG
• InChI: InChI=1S/C24H34N2O/c1-22-11-17-12-23(14-22,18-5-3-2-4-6-18)16-24(13-17,15-22)21(27)26-20-9-7-19(25)8-10-20/h2-6,17,19-20H,7-16,25H2,1H3,(H,26,27)/t17-,19-,20-,22+,23+,24-/m0/s1
• InChIKey: TZNRCHUCVIMHIH-UCWUHLBISA-N
• SMILES:
  CACTVS 3.385: C[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5
  ACDLabs 12.01: c1ccc(cc1)C43CC2(CC(C)(CC(C2)C3)C4)C(NC5CCC(N)CC5)=O
  CACTVS 3.385: C[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5
  OpenEye OEToolkits 2.0.6: CC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
  OpenEye OEToolkits 2.0.6: C[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
• Formula: C24 H34 N2 O
• Name: (1S,3R,5R,7S)-N-(trans-4-aminocyclohexyl)-3-methyl-5-phenyltricyclo[3.3.1.1~3,7~]decane-1-carboxamide
• PDB chain: 6nae Chain A Residue 608

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nae Discovery of Adamantane Carboxamides as Ebola Virus Cell Entry and Glycoprotein Inhibitors.
• Resolution: 2.75 Å
• Binding residue (original residue number in PDB): R64 V66 A101 G102 L186
• Binding residue (residue number reindexed from 1): R33 V35 A70 G71 L155
• Annotation score: 1

External links

• PDB: RCSB:6nae, PDBe:6nae, PDBj:6nae
• PDBsum: 6nae
• PubMed: 32550996
• UniProt: Q05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)