Structure of PDB 8gjt Chain A Binding Site BS01

Receptor Information

>8gjt Chain A (length=335) Species: 11676 (Human immunodeficiency virus 1)

WKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTENFN
MWKNNMVEQMHEDIISLWDQSLQPCVKLTIKQACPKISFDPIPIHYCTPA
GYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEII
IRSENLTNNAKTIIVHLNKSVEINCTRPSNDIRKAYCEINGTKWNKVLKQ
VTEKLKEHFNNKTIIFQPPSGGDLEITMHTFNCRGEFFYCNTTQLFNNTC
IGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRD
GGANNTSNETFRPGGGDMRDNWRSELYKYKVVQIE

Ligand information

• Ligand ID: ZNF
• InChI: InChI=1S/C20H28ClFN4O2/c1-13-10-26(11-14(2)24(13)3)20(28)25-8-4-5-15(12-25)19(27)23-16-6-7-17(21)18(22)9-16/h6-7,9,13-15H,4-5,8,10-12H2,1-3H3,(H,23,27)/t13-,14+,15-/m0/s1
• InChIKey: GQUONMSREALCFW-ZNMIVQPWSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C[C@@H]1CN(C[C@@H](N1C)C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl
  OpenEye OEToolkits 2.0.7: CC1CN(CC(N1C)C)C(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)Cl
  CACTVS 3.385: C[C@H]1CN(C[C@@H](C)N1C)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
  ACDLabs 12.01: CC1CN(CC(C)N1C)C(=O)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1
  CACTVS 3.385: C[CH]1CN(C[CH](C)N1C)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
• Formula: C20 H28 Cl F N4 O2
• Name: (3S)-N-(4-chloro-3-fluorophenyl)-1-[(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl]piperidine-3-carboxamide
• PDB chain: 8gjt Chain A Residue 511

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8gjt Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
• Resolution: 3.5 Å
• Binding residue (original residue number in PDB): V255 T257 D368 E370 T375 F376 F382 N425 W427 T430 G473 M475
• Binding residue (residue number reindexed from 1): V134 T136 D223 E225 T230 F231 F237 N268 W270 T273 G316 M318
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:8gjt, PDBe:8gjt, PDBj:8gjt
• PDBsum: 8gjt
• PubMed: 37243271
• UniProt: A0A0M3KKW9