Structure of PDB 6onv Chain A Binding Site BS01

Receptor Information

>6onv Chain A (length=337) Species: 11676 (Human immunodeficiency virus 1)

VWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENF
NMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIH
YCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLA
EEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSDIRKAYCEINGTKWNK
VLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHTFNCRGEFFYCNTTQLF
NNTCGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILL
TRDGGANNTSNETFRPGGGDMRDNWRSELYKYKVVQI

Ligand information

• Ligand ID: MWA
• InChI: InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
• InChIKey: GRRLMNOEYDEZJF-VIFPVBQESA-N
• SMILES:
  CACTVS 3.385: C[S](=O)(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
  ACDLabs 12.01: c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)ccc(c(c2)F)Cl
  OpenEye OEToolkits 2.0.7: CS(=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
  CACTVS 3.385: C[S](=O)(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
  OpenEye OEToolkits 2.0.7: CS(=O)(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl
• Formula: C13 H16 Cl F N2 O3 S
• Name: (3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
• ChEMBL: CHEMBL4468918
• PDB chain: 6onv Chain A Residue 511

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6onv A New Family of Small-Molecule CD4-Mimetic Compounds Contacts Highly Conserved Aspartic Acid 368 of HIV-1 gp120 and Mediates Antibody-Dependent Cellular Cytotoxicity.
• Resolution: 3.253 Å
• Binding residue (original residue number in PDB): E370 I371 T375 F376 F382 N425 W427
• Binding residue (residue number reindexed from 1): E229 I230 T234 F235 F241 N271 W273
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:6onv, PDBe:6onv, PDBj:6onv
• PDBsum: 6onv
• PubMed: 31554684
• UniProt: A0A0M3KKW9