Structure of PDB 8fad Chain E Binding Site BS01

Receptor Information
>8fad Chain E (length=466) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLWVTVYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPQ
EVVLENVTENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTPLCVTLNCT
DLRNVTNISEGMRGEIKNCSFNITTSIRDKVKKDYALFYRLDVVPIDNDN
TSYRLINCNTSTITQACPKVSFEPIPIHYCTPAGFAILKCKDKKFNGTGP
CKNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSSNFTDNAKNIIVQL
KESVEINCTRPNNNTRKSIHIGPGRAFYTTGDIIGDIRQAHCNISRTKWN
NTLNQIATKLKEQFGNNKTIVFNQSSGGDPEIVMHSFNCGGEFFYCNSTQ
LFNSTWNFNGTWNLTQSNGTEGNDTITLPCRIKQIINMWQEVGKAMYAPP
IRGQIRCSSNITGLILTRDGGNNHNNDTETFRPGGGDMRDNWRSELYKYK
VVKIEPLGVAPTKAKR
Ligand information
Ligand ID83G
InChIInChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyOKGPFTLYBPQBIX-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12
OpenEye OEToolkits 2.0.6CC1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
ACDLabs 12.01C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
FormulaC22 H22 N4 O4
Name1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
ChEMBLCHEMBL337301
DrugBank
ZINCZINC000003649002
PDB chain8fad Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8fad Asymmetric conformations of cleaved HIV-1 envelope glycoprotein trimers in styrene-maleic acid lipid nanoparticles.
Resolution4.0 Å
Binding residue
(original residue number in PDB)		I109 D113 V255 F382 M426 W427 K432
Binding residue
(residue number reindexed from 1)		I77 D81 V217 F343 M388 W389 K394
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0016020 membrane
GO:0019031 viral envelope

View graph for
Cellular Component
External links
PDB RCSB:8fad, PDBe:8fad, PDBj:8fad
PDBsum8fad
PubMed37202420
UniProtB0FDK7

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