Structure of PDB 4dvr Chain G Binding Site BS01

Receptor Information
>4dvr Chain G (length=288) Species: 362651 (Human immunodeficiency virus type 1 (isolate YU2)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TENFNMWKNNMVEQMHEDIISLWDQSLKPCVKLTGGSVITQACPKVSFEP
IPIHYCAPAGFAILKCNDKKFNGTGPCTNVSTVQCTHGIRPVVSTQLLLN
GSLAEEEIVIRSENFTNNAKTIIVQLNESVVINCTRPNNGDIRQAHCNLS
KTQWENTLEQIAIKLKEQFGNNKTIIFNPSSGGDPEIVTHSFNCGGEFFY
CNSTQLFTWNDTRNITLPCRIKQIINMWQEVGKAMYAPPIRGQIRCSSNI
TGLLLTRDNGTEIFRPGGGDMRDNWRSELYKYKVVKIE
Ligand information
Ligand ID0LY
InChIInChI=1S/C17H24BrN3O2/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)
InChIKeyQQRFLGRIDNNARB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C
CACTVS 3.370CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Br)cc2
ACDLabs 12.01Brc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
FormulaC17 H24 Br N3 O2
NameN-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide;
NBD-557
ChEMBLCHEMBL594768
DrugBank
ZINCZINC000003178194
PDB chain4dvr Chain G Residue 508 [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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PDB4dvr Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E370 F376 N425 W427 V430 G473 M475
Binding residue
(residue number reindexed from 1)		E186 F192 N226 W228 V231 G269 M271
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:4dvr, PDBe:4dvr, PDBj:4dvr
PDBsum4dvr
PubMed24489681
UniProtP35961|ENV_HV1Y2 Envelope glycoprotein gp160 (Gene Name=env)

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