Structure of PDB 5jqb Chain B Binding Site BS01

Receptor Information
>5jqb Chain B (length=131) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAIVNAQPKCNPNLHYWTTQDEGAAIGLAWIPYFGPAAEGIYIEGLMHNQ
DGLICGLRQLANETTQALQLFLRATTELRTFSILNRKAIDFLLQRWGGTC
HILGPDCCIEPHDWTKNITDKIDQIIHDFVD
Ligand information
Ligand IDIBP
InChIInChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyHEFNNWSXXWATRW-JTQLQIEISA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C(c1ccc(cc1)CC(C)C)C
OpenEye OEToolkits 1.5.0CC(C)Cc1ccc(cc1)[C@H](C)C(=O)O
CACTVS 3.341CC(C)Cc1ccc(cc1)[C@H](C)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)Cc1ccc(cc1)C(C)C(=O)O
CACTVS 3.341CC(C)Cc1ccc(cc1)[CH](C)C(O)=O
FormulaC13 H18 O2
NameIBUPROFEN;
2-(4-ISOBUTYLPHENYL)PROPIONIC ACID
ChEMBLCHEMBL175
DrugBankDB09213
ZINCZINC000000002647
PDB chain5jqb Chain B Residue 706 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5jqb Toremifene interacts with and destabilizes the Ebola virus glycoprotein.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		Y517 M548
Binding residue
(residue number reindexed from 1)		Y16 M47
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=2.22,Kd=6mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:5jqb, PDBe:5jqb, PDBj:5jqb
PDBsum5jqb
PubMed27362232
UniProtQ05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

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