Structure of PDB 4dvx Chain A Binding Site BS01

Receptor Information

>4dvx Chain A (length=339) Species: 11676 (Human immunodeficiency virus 1)

VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENF
NMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIH
YCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLA
EEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGDIRKAYCEINGTKW
NKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQ
LFNNTCINGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGIL
LTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE

Ligand information

• Ligand ID: 0M5
• InChI: InChI=1S/C16H19ClFN3O2/c17-13-4-1-11(7-14(13)18)20-16(23)15(22)19-8-10-5-6-21(9-10)12-2-3-12/h1,4,7,10,12H,2-3,5-6,8-9H2,(H,19,22)(H,20,23)/t10-/m1/s1
• InChIKey: WJMIBQNZONFNCE-SNVBAGLBSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1cc(c(cc1NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC3)F)Cl
  CACTVS 3.370: Fc1cc(NC(=O)C(=O)NC[CH]2CCN(C2)C3CC3)ccc1Cl
  OpenEye OEToolkits 1.7.6: c1cc(c(cc1NC(=O)C(=O)NCC2CCN(C2)C3CC3)F)Cl
  ACDLabs 12.01: Clc1ccc(cc1F)NC(=O)C(=O)NCC3CCN(C2CC2)C3
  CACTVS 3.370: Fc1cc(NC(=O)C(=O)NC[C@H]2CCN(C2)C3CC3)ccc1Cl
• Formula: C16 H19 Cl F N3 O2
• Name: N-(4-chloro-3-fluorophenyl)-N'-{[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl}ethanediamide
• PDB chain: 4dvx Chain A Residue 512

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4dvx Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site.
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): S256 T257 E370 S375 F376 F382 N425 W427 G429 G473
• Binding residue (residue number reindexed from 1): S140 T141 E231 S236 F237 F243 N272 W274 G276 G320
• Annotation score: 1

Gene Ontology

Cellular Component

• GO:0019031 viral envelope

External links

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