Structure of PDB 6f6s Chain B Binding Site BS01

Receptor Information
>6f6s Chain B (length=129) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EAIVNAQPKCNPNLHYWTTQDAAIGLAWIPYFGPAAEGIYIEGLMHNQDG
LICGLRQLANETTQALQLFLRATTELRTFSILNRKAIDFLLQRWGGTCHI
LGPDCCIEPADWTKNITDKIDQIIHDFVD
Ligand information
Ligand IDCXQ
InChIInChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+
InChIKeyGIJXKZJWITVLHI-PMOLBWCYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4
CACTVS 3.385CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4
CACTVS 3.385CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.6CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4
FormulaC21 H25 N O
Namebenztropine
ChEMBLCHEMBL1201203
DrugBankDB00245
ZINCZINC000100036536
PDB chain6f6s Chain A Residue 507 [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]
PDB6f6s Target Identification and Mode of Action of Four Chemically Divergent Drugs against Ebolavirus Infection.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		Y517 I544
Binding residue
(residue number reindexed from 1)		Y16 I41
Annotation score1
Binding affinityMOAD: Kd=1.3mM
PDBbind-CN: -logKd/Ki=2.89,Kd=1.30mM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6f6s, PDBe:6f6s, PDBj:6f6s
PDBsum6f6s
PubMed29272110
UniProtQ05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

[Back to BioLiP]