Structure of PDB 7m2d Chain A Binding Site BS01

Receptor Information

>7m2d Chain A (length=237) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976)

RSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVP
SATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIR
GFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGV
VAFLILPQGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFL
LQLNETIYTSGKRSNTTGKLIWKVNPEWAFWEAAAAA

Ligand information

• Ligand ID: YPS
• InChI: InChI=1S/C26H38N2O2/c1-2-30-18-24-12-19-13-25(15-24,20-6-4-3-5-7-20)17-26(14-19,16-24)23(29)28-22-10-8-21(27)9-11-22/h3-7,19,21-22H,2,8-18,27H2,1H3,(H,28,29)/t19-,21-,22-,24-,25+,26-/m0/s1
• InChIKey: QUVAMRWCRBWKIJ-OKWRYAMFSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: CCOCC12CC3CC(C1)(CC(C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
  CACTVS 3.385: CCOC[C@]12C[C@@H]3C[C@](C1)(C[C@@](C3)(C2)c4ccccc4)C(=O)N[C@H]5CC[C@H](N)CC5
  ACDLabs 12.01: O=C(NC1CCC(N)CC1)C12CC3CC(CC(COCC)(C3)C1)(C2)c1ccccc1
  OpenEye OEToolkits 2.0.7: CCOC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)c5ccccc5
  CACTVS 3.385: CCOC[C]12C[CH]3C[C](C1)(C[C](C3)(C2)c4ccccc4)C(=O)N[CH]5CC[CH](N)CC5
• Formula: C26 H38 N2 O2
• Name: (1R,3S,5R,7R)-N-[(1r,4R)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
• PDB chain: 7m2d Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7m2d Crystal Structure of Ebola zaire Envelope glycoprotein GP in complex with compound ARN0074953
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): R64 V66 G102
• Binding residue (residue number reindexed from 1): R34 V36 G72
• Annotation score: 1

External links

• PDB: RCSB:7m2d, PDBe:7m2d, PDBj:7m2d
• PDBsum: 7m2d
• UniProt: Q05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)