Structure of PDB 6hs4 Chain B Binding Site BS01

Receptor Information
>6hs4 Chain B (length=130) 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
HILGPDCCIEPADWTKNITDKIDQIIHDFV
Ligand information
Ligand IDGON
InChIInChI=1S/C23H26N4O3/c24-23(29)17-8-10-27(11-9-17)12-13-30-18-6-7-19(21(28)14-18)22-20(15-25-26-22)16-4-2-1-3-5-16/h1-7,14-15,17,28H,8-13H2,(H2,24,29)(H,25,26)
InChIKeyPYIQTHALSLWYHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=O)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cn[nH]c2c3ccc(cc3O)OCCN4CCC(CC4)C(=O)N
FormulaC23 H26 N4 O3
Name1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide
ChEMBLCHEMBL4536298
DrugBank
ZINCZINC000008996415
PDB chain6hs4 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6hs4 Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M548 L554
Binding residue
(residue number reindexed from 1)		M47 L53
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.51,IC50=3.1uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6hs4, PDBe:6hs4, PDBj:6hs4
PDBsum6hs4
PubMed30785281
UniProtQ05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

[Back to BioLiP]