Structure of PDB 4dvw Chain B Binding Site BS01

Receptor Information

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

VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENF
NMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIH
YCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLA
EEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKW
NKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQ
LFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGIL
LTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE

Ligand information

• Ligand ID: 0M4
• InChI: InChI=1S/C16H19ClFN3O2/c17-12-4-3-11(6-13(12)18)21-15(23)14(22)20-9-16-5-1-2-10(16)7-19-8-16/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)(H,21,23)/t10-,16+/m1/s1
• InChIKey: BZIHKIJDFGVAIC-HWPZZCPQSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(c(cc1NC(=O)C(=O)NCC23CCCC2CNC3)F)Cl
  CACTVS 3.370: Fc1cc(NC(=O)C(=O)NC[C]23CCC[CH]2CNC3)ccc1Cl
  CACTVS 3.370: Fc1cc(NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)ccc1Cl
  ACDLabs 12.01: Clc1ccc(cc1F)NC(=O)C(=O)NCC32CCCC3CNC2
  OpenEye OEToolkits 1.7.6: c1cc(c(cc1NC(=O)C(=O)NC[C@@]23CCC[C@@H]2CNC3)F)Cl
• Formula: C16 H19 Cl F N3 O2
• Name: N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide
• ChEMBL: CHEMBL1645255
• ZINC: ZINC000052913662
• PDB chain: 4dvw Chain B Residue 512

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dvw Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): V255 S256 D368 E370 I371 S375 F376 N425 M426 W427 G473
• Binding residue (residue number reindexed from 1): V139 S140 D229 E231 I232 S236 F237 N272 M273 W274 G320
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

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