Structure of PDB 5jq7 Chain B Binding Site BS01

Receptor Information

>5jq7 Chain B (length=131) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976)

EAIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYIEGLMHNQ
DGLICGLRQLANETTQALQLFLRATTELRTFSILNRKAIDFLLQRWGGTC
HILGPDCCIEPHDWTKNITDKIDQIIHDFVD

Ligand information

• Ligand ID: T0R
• InChI: InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-
• InChIKey: XFCLJVABOIYOMF-QPLCGJKRSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
  ACDLabs 12.01: c3cc(C(=C(/CCCl)c1ccccc1)/c2ccccc2)ccc3OCCN(C)C
  CACTVS 3.385
  OpenEye OEToolkits 2.0.4: CN(C)CCOc1ccc(cc1)C(=C(CCCl)c2ccccc2)c3ccccc3
  CACTVS 3.385: CN(C)CCOc1ccc(cc1)C(=C(/CCCl)c2ccccc2)/c3ccccc3
• Formula: C26 H28 Cl N O
• Name: Toremifene
• ChEMBL: CHEMBL1655
• DrugBank: DB00539
• ZINC: ZINC000012404516
• PDB chain: 5jq7 Chain B Residue 705

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jq7 Toremifene interacts with and destabilizes the Ebola virus glycoprotein.
• Resolution: 2.69 Å
• Binding residue (original residue number in PDB): L515 Y517 T519 M548 L558
• Binding residue (residue number reindexed from 1): L14 Y16 T18 M47 L57
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=4.80,Kd=16uM
  BindingDB: EC50=63nM,Kd=16000nM

External links

• PDB: RCSB:5jq7, PDBe:5jq7, PDBj:5jq7
• PDBsum: 5jq7
• PubMed: 27362232
• UniProt: Q05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)