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
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Title: Discovery and optimization of a natural HIV-1 entry inhibitor targeting the gp41 fusion peptide PubMed: 17448989
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: 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).
Assembly members:
VIR165, polymer, 20 residues, Formula weight is not available
FP1-23, polymer, 23 residues, 2125.487 Da.
Natural source: Common Name: human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
VIR165: LEAIPCSIPPCFAFNKPFVF
FP1-23: AVGIGALFLGFLGAAGSTMG
ARS
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 218 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | VIR165 | 1 |
| 2 | FP1-23 | 2 |
Entities:
Entity 1, VIR165 20 residues - Formula weight is not available
| 1 | LEU | GLU | ALA | ILE | PRO | CYS | SER | ILE | PRO | PRO | |
| 2 | CYS | PHE | ALA | PHE | ASN | LYS | PRO | PHE | VAL | PHE |
Entity 2, FP1-23 23 residues - 2125.487 Da.
| 1 | ALA | VAL | GLY | ILE | GLY | ALA | LEU | PHE | LEU | GLY | ||||
| 2 | PHE | LEU | GLY | ALA | ALA | GLY | SER | THR | MET | GLY | ||||
| 3 | ALA | ARG | SER |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | FPVIR_complex | isotropic | RT-Water |
| 2D DQF-COSY | FPVIR_complex | isotropic | RT-Water |
| 2D 1H-1H TOCSY | FPVIR_complex | isotropic | RT-Water |
Software:
SYBYL, Tripos - geometry optimization
NMR spectrometers:
- Avance DPX 700 MHz
- Bruker DPX 500 MHz
- Bruker DPX 250 MHz