Structure of PDB 3tgs Chain B Binding Site BS01

Receptor Information
>3tgs Chain B (length=345) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VWKEAKTTLFCASDAKAYEKEVHNVWATHACVPTDPNPQEMVLANVTENF
NMWKNDMVEQMHEDIISLWDESLKPCVKLTGGSAITQACPKVSFDPIPLH
YCAPAGFAILKCNNKTFNGTGPCRNVSTVQCTHGIKPVVSTQLLLNGSLA
EEEIIIRSENLTNNAKTIIVHLNESVNIVCTRPNNIRQAHCNINESKWNN
TLQKVGEELAKHFPSKTIKFEPSSGGDLEITTHSFNCRGEFFYCNTSDLF
NGTYRNGTYNHTGRSSNGTITLQCKIKQIINMWQEVGRAIYAPPIEGEIT
CNSNITGLLLLRDGGNDTETFRPGGGDMRDNWRSELYKYKVVEIK
Ligand information
Ligand ID03G
InChIInChI=1S/C17H24ClN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyZKXLQCIOURANAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
OpenEye OEToolkits 1.7.6CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Cl)C
CACTVS 3.370CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Cl)cc2
FormulaC17 H24 Cl N3 O2
NameN-(4-chlorophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide;
NBD-556
ChEMBLCHEMBL254781
DrugBank
ZINCZINC000001780082
PDB chain3tgs Chain B Residue 502 [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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PDB3tgs Unliganded HIV-1 gp120 core structures assume the CD4-bound conformation with regulation by quaternary interactions and variable loops.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		V255 F376 F382 I424 N425 M426 W427 G473 D474
Binding residue
(residue number reindexed from 1)		V139 F235 F241 I280 N281 M282 W283 G326 D327
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:3tgs, PDBe:3tgs, PDBj:3tgs
PDBsum3tgs
PubMed22451932
UniProtC6G099

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