Structure of PDB 6f6n Chain A Binding Site BS01

Receptor Information

>6f6n Chain A (length=253) Species: 128952 (Ebola virus - Mayinga, Zaire, 1976)

SIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPS
ATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRG
FPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVV
AFLILPQAGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFL
LQLNETIYTSGKRSNTTGKLIWKVNPEIDTTWAFWETSEELSFTVVAAAA
AAA

Ligand information

• Ligand ID: SRE
• InChI: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
• InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl
  CACTVS 3.341: CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13
  OpenEye OEToolkits 1.5.0: CNC1CCC(c2c1cccc2)c3ccc(c(c3)Cl)Cl
  ACDLabs 10.04: Clc1ccc(cc1Cl)C3c2c(cccc2)C(NC)CC3
  CACTVS 3.341: CN[CH]1CC[CH](c2ccc(Cl)c(Cl)c2)c3ccccc13
• Formula: C17 H17 Cl2 N
• Name: (1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;
  Sertraline
• ChEMBL: CHEMBL809
• DrugBank: DB01104
• ZINC: ZINC000001853550
• PDB chain: 6f6n Chain A Residue 508

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6f6n Target Identification and Mode of Action of Four Chemically Divergent Drugs against Ebolavirus Infection.
• Resolution: 2.15 Å
• Binding residue (original residue number in PDB): R64 V66 A101
• Binding residue (residue number reindexed from 1): R33 V35 A70
• Annotation score: 1
• Binding affinity: MOAD: Kd=0.95mM
  PDBbind-CN: -logKd/Ki=3.02,Kd=0.95mM
  BindingDB: Kd=950000nM

External links

• PDB: RCSB:6f6n, PDBe:6f6n, PDBj:6f6n
• PDBsum: 6f6n
• PubMed: 29272110
• UniProt: Q05320|VGP_EBOZM Envelope glycoprotein (Gene Name=GP)