Structure of PDB 6f6i Chain A Binding Site BS01

Receptor Information

>6f6i Chain A (length=251) Species: 1570291 (Ebola virus)

RSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVP
SATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIR
GFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGV
VAFLILPQASGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQ
FLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTWAFWETLSFTVVAAAAAA
A

Ligand information

• Ligand ID: 8PR
• InChI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1
• InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: c1cc(ccc1C2CCNCC2COc3ccc4c(c3)OCO4)F
  CACTVS 3.370: Fc1ccc(cc1)[CH]2CCNC[CH]2COc3ccc4OCOc4c3
  CACTVS 3.370: Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3
  OpenEye OEToolkits 1.7.2: c1cc(ccc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4)F
  ACDLabs 12.01: Fc1ccc(cc1)C2CCNCC2COc3ccc4OCOc4c3
• Formula: C19 H20 F N O3
• Name: Paroxetine;
  (3S,4R)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine
• ChEMBL: CHEMBL490
• DrugBank: DB00715
• ZINC: ZINC000000527386
• PDB chain: 6f6i Chain A Residue 509

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6f6i Target Identification and Mode of Action of Four Chemically Divergent Drugs against Ebolavirus Infection.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): R64 V66 L68 A101 G102
• Binding residue (residue number reindexed from 1): R34 V36 L38 A71 G72
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.65mM
  PDBbind-CN: -logKd/Ki=3.19,Kd=0.65mM
  BindingDB: Kd=650000nM

External links

• PDB: RCSB:6f6i, PDBe:6f6i, PDBj:6f6i
• PDBsum: 6f6i
• PubMed: 29272110
• UniProt: Q05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)