Structure of PDB 7ssq Chain A Binding Site BS01

Receptor Information

>7ssq Chain A (length=236) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976)

SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPS
ATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRG
FPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVV
AFLILPQAGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFL
LQLNETIYTSGKRSNTTGKLIWKVNPWAFWEAAAAA

Ligand information

• Ligand ID: ZQH
• InChI: InChI=1S/C32H40N2O/c1-30(2)22-34(16-15-28(30)33)29(35)32-19-24-17-31(21-32,26-11-7-4-8-12-26)18-25(20-32)27(24)14-13-23-9-5-3-6-10-23/h3-12,14,24-25,28H,13,15-22,33H2,1-2H3/b27-14-/t24-,25+,28+,31+,32-/m0/s1
• InChIKey: ZJCVPSYUNWYDCW-JDHUQGDGSA-N
• SMILES:
  ACDLabs 12.01: CC1(C)CN(CCC1N)C(=O)C12CC\3CC(CC(C1)C/3=C\Cc1ccccc1)(C2)c1ccccc1
  OpenEye OEToolkits 2.0.7: CC1(CN(CC[C@H]1N)C(=O)C23C[C@H]4CC(C2)(C[C@@H](C3)C4=CCc5ccccc5)c6ccccc6)C
  CACTVS 3.385: CC1(C)CN(CC[CH]1N)C(=O)C23C[CH]4C[C](C[CH](C2)[C]4=[CH]Cc5ccccc5)(C3)c6ccccc6
  OpenEye OEToolkits 2.0.7: CC1(CN(CCC1N)C(=O)C23CC4CC(C2)(CC(C3)C4=CCc5ccccc5)c6ccccc6)C
  CACTVS 3.385: CC1(C)CN(CC[C@H]1N)C(=O)C23C[C@H]4C[C](C[C@@H](C2)[C@@]4=[CH]Cc5ccccc5)(C3)c6ccccc6
• Formula: C32 H40 N2 O
• Name: [(4R)-4-amino-3,3-dimethylpiperidin-1-yl][(1S,3R,5R,6Z,7S)-3-phenyl-6-(2-phenylethylidene)adamantan-1-yl]methanone
• PDB chain: 7ssq Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7ssq Crystal Structure of Ebola zaire Envelope glycoprotein GP in complex with compound ARN0075231
• Resolution: 2.25 Å
• Binding residue (original residue number in PDB): R64 V66 L68 A101 G102
• Binding residue (residue number reindexed from 1): R33 V35 L37 A70 G71
• Annotation score: 1

External links

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