BMRB Entry 15124

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR15124
MolProbity Validation Chart

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Title:
Discovery and optimization of a natural HIV-1 entry inhibitor targeting the gp41 fusion peptide
Deposition date:
2007-02-01
Original release date:
2007-05-21
Authors:
Munch, Jan; Standker, Ludger; Adermann, Knut; Schulz, Axel; Pohlmann, Stefan; Chaipan, Chawaree; Biet, Thorsten; Peters, Thomas; Meyer, Bernd; Wilhelm, Dennis; Lu, Hong; Jing, Weiguo; Jiang, Shibo; Forssmann, Wolf-Georg; Kirchhoff, Frank
Citation:

Citation: Munch, Jan; Standker, Ludger; Adermann, Knut; Schulz, Axel; Schindler, M.; Chinnadurai, R.; Pohlmann, Stefan; Chaipan, Chawaree; Biet, Thorsten; Peters, Thomas; Meyer, Bernd; Wilhelm, Dennis; Lu, Hong; Jing, Weiguo; Jiang, Shibo; Forssmann, Wolf-Georg; Kirchhoff, Frank. "Discovery and optimization of a natural HIV-1 entry inhibitor targeting the gp41 fusion peptide"  Cell 129, 263-275 (2007).
PubMed: 17448989

Assembly members:

Assembly members:
VIR165, polymer, 20 residues, Formula weight is not available
FP1-23, polymer, 23 residues, 2125.487 Da.

Natural source:

Natural source:   Common Name: human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: chemical synthesis

Entity Sequences (FASTA):

Entity Sequences (FASTA):
VIR165: LEAIPCSIPPCFAFNKPFVF
FP1-23: AVGIGALFLGFLGAAGSTMG ARS

Data sets:
Data typeCount
1H chemical shifts218

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1VIR1651
2FP1-232

Entities:

Entity 1, VIR165 20 residues - Formula weight is not available

1   LEUGLUALAILEPROCYSSERILEPROPRO
2   CYSPHEALAPHEASNLYSPROPHEVALPHE

Entity 2, FP1-23 23 residues - 2125.487 Da.

1   ALAVALGLYILEGLYALALEUPHELEUGLY
2   PHELEUGLYALAALAGLYSERTHRMETGLY
3   ALAARGSER

Samples:

FPVIR_complex: VIR165 0.75 mM; FP1-23 0.75 mM; DMSO 3%; H2O 90%; D2O 10%

RT-Water: ionic strength: 0 M; pH: 4.7; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H NOESYFPVIR_complexisotropicRT-Water
2D DQF-COSYFPVIR_complexisotropicRT-Water
2D 1H-1H TOCSYFPVIR_complexisotropicRT-Water

Software:

SYBYL, Tripos - geometry optimization

NMR spectrometers:

  • Avance DPX 700 MHz
  • Bruker DPX 500 MHz
  • Bruker DPX 250 MHz

Related Database Links:

PDB
EMBL CAA82777 CAA82778 CAA82780
GB AAA96326 AAB03749 AAB17030 AAB59751 AAB68317
SP P03377 P20871
AlphaFold P03377 P20871