Structure of PDB 4dvs Chain B Binding Site BS01

Receptor Information

>4dvs Chain B (length=339) Species: 11676 (Human immunodeficiency virus 1)

VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENF
NMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIH
YCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLA
EEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKW
NKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQ
LFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGIL
LTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE

Ligand information

• Ligand ID: 0LY
• InChI: InChI=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)
• InChIKey: QQRFLGRIDNNARB-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: CC1(CC(CC(N1)(C)C)NC(=O)C(=O)Nc2ccc(cc2)Br)C
  CACTVS 3.370: CC1(C)CC(CC(C)(C)N1)NC(=O)C(=O)Nc2ccc(Br)cc2
  ACDLabs 12.01: Brc1ccc(cc1)NC(=O)C(=O)NC2CC(NC(C)(C)C2)(C)C
• Formula: C17 H24 Br N3 O2
• Name: N-(4-bromophenyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)ethanediamide;
  NBD-557
• ChEMBL: CHEMBL594768
• ZINC: ZINC000003178194
• PDB chain: 4dvs Chain B Residue 512

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dvs Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site.
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): E370 S375 F376 N425 W427 G473
• Binding residue (residue number reindexed from 1): E231 S236 F237 N272 W274 G320
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

• PDB: RCSB:4dvs, PDBe:4dvs, PDBj:4dvs
• PDBsum: 4dvs
• PubMed: 24489681
• UniProt: A0A0M3KKW9