Structure of PDB 8gcz Chain A Binding Site BS01

Receptor Information

>8gcz Chain A (length=340) Species: 11676 (Human immunodeficiency virus 1)

PVWKDADTTLFCASDAKAYETEVHNVWATHACVPTDPNPQEIHLENVTEN
FNMWKNNMVEQMHEDIISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPI
HYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSL
AEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNDIRKAYCEINGTKW
NKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHTFNCRGEFFYCNTTQ
LFNNTCIGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITG
ILLTRDGGANNTSNETFRPGGGDMRDNWRSELYKYKVVQI

Ligand information

• Ligand ID: YZI
• InChI: InChI=1S/C19H27ClFN5O2/c1-24-4-6-25(7-5-24)19(28)26-11-13(10-22)8-14(12-26)18(27)23-15-2-3-16(20)17(21)9-15/h2-3,9,13-14H,4-8,10-12,22H2,1H3,(H,23,27)/t13-,14-/m0/s1
• InChIKey: JAKJXJBBYMLBJM-KBPBESRZSA-N
• SMILES:
  CACTVS 3.385: CN1CCN(CC1)C(=O)N2C[CH](CN)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
  OpenEye OEToolkits 2.0.7: CN1CCN(CC1)C(=O)N2CC(CC(C2)C(=O)Nc3ccc(c(c3)F)Cl)CN
  OpenEye OEToolkits 2.0.7: CN1CCN(CC1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CN
  CACTVS 3.385: CN1CCN(CC1)C(=O)N2C[C@H](CN)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
  ACDLabs 12.01: O=C(N1CCN(C)CC1)N1CC(CC(CN)C1)C(=O)Nc1ccc(Cl)c(F)c1
• Formula: C19 H27 Cl F N5 O2
• Name: (3S,5S)-5-(aminomethyl)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide
• PDB chain: 8gcz Chain A Residue 513

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8gcz Piperidine CD4-Mimetic Compounds Expose Vulnerable Env Epitopes Sensitizing HIV-1-Infected Cells to ADCC.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): V255 T257 D368 E370 T375 F376 F382 I424 N425 M426 W427 G429 T430 G473
• Binding residue (residue number reindexed from 1): V140 T142 D229 E231 T236 F237 F243 I273 N274 M275 W276 G278 T279 G322
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

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