Structure of PDB 5jq7 Chain A Binding Site BS01

Receptor Information

>5jq7 Chain A (length=257) 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
VVAFLILPQAKSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFT
PQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTEWAFWETSEELSFTVV
AAAAAAA

Ligand information

Ligand ID

T0R

InChI

InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-

InChIKey

XFCLJVABOIYOMF-QPLCGJKRSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.4	CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
ACDLabs 12.01	c3cc(C(=C(/CCCl)c1ccccc1)/c2ccccc2)ccc3OCCN(C)C
CACTVS 3.385 OpenEye OEToolkits 2.0.4	CN(C)CCOc1ccc(cc1)C(=C(CCCl)c2ccccc2)c3ccccc3
CACTVS 3.385	CN(C)CCOc1ccc(cc1)C(=C(/CCCl)c2ccccc2)/c3ccccc3

Formula

C26 H28 Cl N O

Name

Toremifene

PDB chain

5jq7 Chain B Residue 705 [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	5jq7 Toremifene interacts with and destabilizes the Ebola virus glycoprotein.
Resolution	2.69 Å
Binding residue (original residue number in PDB)	R64 V66 E100 A101 L186
Binding residue (residue number reindexed from 1)	R35 V37 E71 A72 L157
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=4.80,Kd=16uM BindingDB: EC50=63nM,Kd=16000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:5jq7, PDBe:5jq7, PDBj:5jq7
PDBsum	5jq7
PubMed	27362232
UniProt	Q05320\|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

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