Structure of PDB 6f6s Chain A Binding Site BS01

Receptor Information

>6f6s Chain A (length=250) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVP
SATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIR
GFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGV
VAFLILPQSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQF
LLQLNETIYTSGKRSNTTGKLIWKVNPEIDTWAFWETELSFTVVAAAAAA

Ligand information

Ligand ID

CXQ

InChI

InChI=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+

InChIKey

GIJXKZJWITVLHI-PMOLBWCYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1[C@@H]2CC[C@H]1CC(C2)OC(c3ccccc3)c4ccccc4
CACTVS 3.385	CN1[CH]2CC[CH]1C[CH](C2)OC(c3ccccc3)c4ccccc4
CACTVS 3.385	CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.6	CN1C2CCC1CC(C2)OC(c3ccccc3)c4ccccc4

Formula

C21 H25 N O

Name

benztropine

PDB chain

6f6s 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	6f6s Target Identification and Mode of Action of Four Chemically Divergent Drugs against Ebolavirus Infection.
Resolution	2.29 Å
Binding residue (original residue number in PDB)	L184 L186
Binding residue (residue number reindexed from 1)	L154 L156
Annotation score	1
Binding affinity	MOAD: 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
PDBsum	6f6s
PubMed	29272110
UniProt	Q05320\|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

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