Structure of PDB 6usw Chain A Binding Site BS01

Receptor Information

>6usw Chain A (length=340) Species: 11676 (Human immunodeficiency virus 1)

PVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTEN
FNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPI
HYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSL
AEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSDIRKAYCEINGTKWN
KVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQL
FNNTCIGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGI
LLTRDGGANNTSNETFRPGGGDMRDNWRSELYKYKVVQIE

Ligand information

• Ligand ID: O51
• InChI: InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1
• InChIKey: DOOFADZXMRBBQU-JTQLQIEISA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1NC(=O)[C@H]2CCCN(C2)C(=O)NCCN)F)Cl
  OpenEye OEToolkits 2.0.7: c1cc(c(cc1NC(=O)C2CCCN(C2)C(=O)NCCN)F)Cl
  CACTVS 3.385: NCCNC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
  CACTVS 3.385: NCCNC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
  ACDLabs 12.01: C(CNC(N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CCC2)=O)N
• Formula: C15 H20 Cl F N4 O2
• Name: (3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
• ChEMBL: CHEMBL4450102
• PDB chain: 6usw Chain A Residue 511

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6usw The HIV-1 Env gp120 Inner Domain Shapes the Phe43 Cavity and the CD4 Binding Site.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): S256 E370 S375 F376 F382 N425 W427 G473 D474
• Binding residue (residue number reindexed from 1): S141 E230 S235 F236 F242 N273 W275 G321 D322
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:6usw, PDBe:6usw, PDBj:6usw
• PDBsum: 6usw
• PubMed: 32457241
• UniProt: A0A0M3KKW9