Structure of PDB 4xfz Chain A Binding Site BS01

Receptor Information

>4xfz Chain A (length=213) Species: 11698 (Human immunodeficiency virus type 1 (NEW YORK-5 ISOLATE))

PIVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNT
VGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTT
STLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPK
EPFRDYVDRFYKTLRAEQASQEVKNWMTETLLVQNANPDCKTILKALGPG
ATLEEMMTACQGV

Ligand information

• Ligand ID: 1B0
• InChI: InChI=1S/C27H27N3O2/c1-19-23(22-15-9-10-16-24(22)28-19)18-26(31)29-25(17-20-11-5-3-6-12-20)27(32)30(2)21-13-7-4-8-14-21/h3-16,25,28H,17-18H2,1-2H3,(H,29,31)/t25-/m0/s1
• InChIKey: ACDFWSNAQWFRRF-VWLOTQADSA-N
• SMILES:
  OpenEye OEToolkits 1.6.1: Cc1c(c2ccccc2[nH]1)CC(=O)NC(Cc3ccccc3)C(=O)N(C)c4ccccc4
  CACTVS 3.352: CN(C(=O)[CH](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4
  OpenEye OEToolkits 1.6.1: Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4
  CACTVS 3.352: CN(C(=O)[C@H](Cc1ccccc1)NC(=O)Cc2c(C)[nH]c3ccccc23)c4ccccc4
  ACDLabs 10.04: O=C(N(c1ccccc1)C)C(NC(=O)Cc3c2ccccc2nc3C)Cc4ccccc4
• Formula: C27 H27 N3 O2
• Name: N-METHYL-NALPHA-[(2-METHYL-1H-INDOL-3-YL)ACETYL]-N-PHENYL-L-PHENYLALANINAMIDE
• ChEMBL: CHEMBL1229713
• ZINC: ZINC000058660738
• PDB chain: 4xfz Chain A Residue 309

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4xfz STRUCTURAL VIROLOGY. X-ray crystal structures of native HIV-1 capsid protein reveal conformational variability.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): N53 L56 N57 Q63 M66 K70 A105 T107 Y130
• Binding residue (residue number reindexed from 1): N45 L48 N49 Q55 M58 K62 A97 T99 Y122
• Annotation score: 1

Gene Ontology

Biological Process

• GO:0016032 viral process

External links

• PDB: RCSB:4xfz, PDBe:4xfz, PDBj:4xfz
• PDBsum: 4xfz
• PubMed: 26044298
• UniProt: P12493|GAG_HV1N5 Gag polyprotein (Gene Name=gag)