Structure of PDB 6hro Chain A Binding Site BS01

Receptor Information
>6hro Chain A (length=258) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDV
PSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGI
RGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEG
VVAFLILPQAKKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRF
TPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWESEELSFTVV
AAAAAAAA
Ligand information
Ligand IDGKZ
InChIInChI=1S/C24H27ClN4O3/c1-15-22(16-2-4-18(25)5-3-16)23(28-27-15)20-7-6-19(14-21(20)30)32-13-12-29-10-8-17(9-11-29)24(26)31/h2-7,14,17,30H,8-13H2,1H3,(H2,26,31)(H,27,28)/p+1
InChIKeyFIAWYOJOIHFYFE-UHFFFAOYSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c(c([nH]n1)c2ccc(cc2O)OCC[NH+]3CCC(CC3)C(=O)N)c4ccc(cc4)Cl
CACTVS 3.385Cc1n[nH]c(c2ccc(OCC[NH+]3CCC(CC3)C(N)=O)cc2O)c1c4ccc(Cl)cc4
FormulaC24 H28 Cl N4 O3
Name1-[2-[4-[4-(4-chlorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]-3-oxidanyl-phenoxy]ethyl]piperidin-1-ium-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6hro Chain A Residue 607 [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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PDB6hro Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L186 P187 K190 K191
Binding residue
(residue number reindexed from 1)		L157 P158 K161 K162
Annotation score1
Binding affinityMOAD: ic50=0.05uM
PDBbind-CN: -logKd/Ki=7.30,IC50=0.05uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6hro, PDBe:6hro, PDBj:6hro
PDBsum6hro
PubMed30785281
UniProtQ05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

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