Structure of PDB 6g9b Chain A Binding Site BS01

Receptor Information
>6g9b Chain A (length=253) 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
VAFLILPQASGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQ
FLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWETLSFTVVSAAAA
AAA
Ligand information
Ligand IDIXX
InChIInChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
InChIKeyBCGWQEUPMDMJNV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)CCCN1c2ccccc2CCc3c1cccc3
ACDLabs 10.04c1cc3c(cc1)CCc2c(cccc2)N3CCCN(C)C
CACTVS 3.341CN(C)CCCN1c2ccccc2CCc3ccccc13
FormulaC19 H24 N2
Name3-(5H-DIBENZO[B,F]AZEPIN-5-YL)-N,N-DIMETHYLPROPAN-1-AMINE;
5-(3-(dimethylamino)propyl)-10,11-dihydro-5H-dibenz[b,f]azepine;
10,11-Dehydroimipramine;
Depramine
ChEMBLCHEMBL11
DrugBankDB00458
ZINCZINC000000020245
PDB chain6g9b Chain A Residue 609 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6g9b Structures of Ebola Virus Glycoprotein Complexes with Tricyclic Antidepressant and Antipsychotic Drugs.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		I38 L43 L184 L186
Binding residue
(residue number reindexed from 1)		I8 L13 L154 L156
Annotation score1
Binding affinityMOAD: Kd=584uM
PDBbind-CN: -logKd/Ki=3.24,Kd=582uM
BindingDB: Kd=584000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6g9b, PDBe:6g9b, PDBj:6g9b
PDBsum6g9b
PubMed29741894
UniProtQ05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)

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