Structure of PDB 7ssr Chain B Binding Site BS01

Receptor Information

>7ssr Chain B (length=125) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976)

EAIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYIEGLMHNQ
DGLICGLRQLANETTQALQLFLRATTELRTFSILNRKAIDFLLQRWGGTC
HILGPDCCIEPADWTKNITDKIDQI

Ligand information

• Ligand ID: ZTL
• InChI: InChI=1S/C24H34N2O/c25-15-16-6-8-21(9-7-16)26-23(27)22-18-10-17-11-19(22)14-24(12-17,13-18)20-4-2-1-3-5-20/h1-5,16-19,21-22H,6-15,25H2,(H,26,27)/t16-,17-,18-,19+,21-,22-,24-
• InChIKey: IRIFICPLNIURJD-IXFKACPXSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C23C[C@H]4CC(C2)C[C@@H](C3)C4C(=O)NC5CCC(CC5)CN
  CACTVS 3.385: NC[CH]1CC[CH](CC1)NC(=O)[CH]2[CH]3CC4C[CH]2CC(C4)(C3)c5ccccc5
  OpenEye OEToolkits 2.0.7: c1ccc(cc1)C23CC4CC(C2)C(C(C4)C3)C(=O)NC5CCC(CC5)CN
  ACDLabs 12.01: O=C(NC1CCC(CC1)CN)C1C2CC3CC1CC(C3)(C2)c1ccccc1
  CACTVS 3.385: NC[C@H]1CC[C@@H](CC1)NC(=O)[C@@H]2[C@@H]3CC4C[C@H]2CC(C4)(C3)c5ccccc5
• Formula: C24 H34 N2 O
• Name: (1R,2s,3S,5s,7s)-N-[(1r,4r)-4-(aminomethyl)cyclohexyl]-5-phenyladamantane-2-carboxamide
• PDB chain: 7ssr Chain B Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ssr Crystal Structure of Ebola zaire Envelope glycoprotein GP in complex with compound ARN0075093
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): Y517 D522 M548 L558
• Binding residue (residue number reindexed from 1): Y16 D21 M47 L57
• Annotation score: 1

External links

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