Structure of PDB 6f5u Chain A Binding Site BS01

Receptor Information
>6f5u Chain A (length=250) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPS
ATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRG
FPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVV
AFLILPQASGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQF
LLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWELSFTVVAAAAAAA
Ligand information
Ligand IDCQN
InChIInChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3/t24-/m1/s1
InChIKeyUIEATEWHFDRYRU-XMMPIXPASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)COCC(CN(Cc1ccccc1)c2ccccc2)N3CCCC3
CACTVS 3.385CC(C)COC[CH](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3
FormulaC24 H34 N2 O
NameBepridil
ChEMBLCHEMBL400696
DrugBank
ZINCZINC000003812918
PDB chain6f5u Chain A Residue 610 [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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PDB6f5u Target Identification and Mode of Action of Four Chemically Divergent Drugs against Ebolavirus Infection.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		R64 V66 A101
Binding residue
(residue number reindexed from 1)		R33 V35 A70
Annotation score1
Binding affinityMOAD: Kd=0.29mM
PDBbind-CN: -logKd/Ki=3.54,Kd=0.29mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6f5u, PDBe:6f5u, PDBj:6f5u
PDBsum6f5u
PubMed29272110
UniProtQ05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

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