Structure of PDB 6hro Chain B Binding Site BS02

Receptor Information

>6hro 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 ID

GKZ

InChI

InChI=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

InChIKey

FIAWYOJOIHFYFE-UHFFFAOYSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c(c([nH]n1)c2ccc(cc2O)OCC[NH+]3CCC(CC3)C(=O)N)c4ccc(cc4)Cl
CACTVS 3.385	Cc1n[nH]c(c2ccc(OCC[NH+]3CCC(CC3)C(N)=O)cc2O)c1c4ccc(Cl)cc4

Formula

C24 H28 Cl N4 O3

Name

1-[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 chain

6hro Chain B Residue 709 [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	6hro Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library.
Resolution	2.3 Å
Binding residue (original residue number in PDB)	L515 Y517 D522 M548
Binding residue (residue number reindexed from 1)	L14 Y16 D21 M47
Annotation score	1
Binding affinity	MOAD: 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
PDBsum	6hro
PubMed	30785281
UniProt	Q05320\|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

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