Structure of PDB 6hs4 Chain A Binding Site BS01

Receptor Information

>6hs4 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
VVAFLILPQASGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTP
QFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTEWAFWETSEELSFTVV
AAAAAAAA

Ligand information

Ligand ID

GON

InChI

InChI=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)

InChIKey

PYIQTHALSLWYHD-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	NC(=O)C1CCN(CCOc2ccc(c(O)c2)c3[nH]ncc3c4ccccc4)CC1
OpenEye OEToolkits 2.0.6	c1ccc(cc1)c2cn[nH]c2c3ccc(cc3O)OCCN4CCC(CC4)C(=O)N

Formula

C23 H26 N4 O3

Name

1-[2-[3-oxidanyl-4-(4-phenyl-1~{H}-pyrazol-5-yl)phenoxy]ethyl]piperidine-4-carboxamide

PDB chain

6hs4 Chain A Residue 607 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6hs4 Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	L186 P187 A189
Binding residue (residue number reindexed from 1)	L157 P158 A160
Annotation score	1
Binding affinity	MOAD: ic50=3.1uM PDBbind-CN: -logKd/Ki=5.51,IC50=3.1uM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:6hs4, PDBe:6hs4, PDBj:6hs4
PDBsum	6hs4
PubMed	30785281
UniProt	Q05320\|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

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