BMRB Entry 18941
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR18941
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Title: Backbone 1H, 13C, and 15N chemical shift assignments for the LFA-1 wild type I-domain PubMed: 17868072
Deposition date: 2013-01-07 Original release date: 2013-01-24
Authors: Zimmerman, Tahl; Blanco, Francisco
Citation: Zimmerman, Tahl; Oyarzabal, Julen; San-Sebastian, Eider; Majumdar, Sumit; Tejo, Bimo; Siahaan, Teruna; Blanco, Francisco. "ICAM-1 peptide inhibitors of T-cell adhesion bind to the allosteric site of LFA-1. An NMR characterization" Chem. Biol. Drug Design 70, 347-353 (2007).
Assembly members:
LFA-1_I-domain, polymer, 181 residues, 20682.7 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
LFA-1_I-domain: MGNVDLVFLFDGSMSLQPDE
FQKILDFMKDVMKKLSNTSY
QFAAVQFSTSYKTEFDFSDY
VKRKDPDALLKHVKHMLLLT
NTFGAINYVATEVFREELGA
RPDATKVLIIITDGEATDSG
NIDAAKDIIRYIIGIGKHFQ
TKESQETLHKFASKPASEFV
KILDTFEKLKDLFTELQKKI
Y
- assigned_chemical_shifts
Data type | Count |
13C chemical shifts | 447 |
15N chemical shifts | 175 |
1H chemical shifts | 305 |
Additional metadata:
Assembly:
Entity Assembly ID | Entity Name | Entity ID |
---|---|---|
1 | LFA-1 I-domain | 1 |
Entities:
Entity 1, LFA-1 I-domain 181 residues - 20682.7 Da.
Residues 127-128 come from the cloning and do not belong to the native protein
1 | MET | GLY | ASN | VAL | ASP | LEU | VAL | PHE | LEU | PHE | ||||
2 | ASP | GLY | SER | MET | SER | LEU | GLN | PRO | ASP | GLU | ||||
3 | PHE | GLN | LYS | ILE | LEU | ASP | PHE | MET | LYS | ASP | ||||
4 | VAL | MET | LYS | LYS | LEU | SER | ASN | THR | SER | TYR | ||||
5 | GLN | PHE | ALA | ALA | VAL | GLN | PHE | SER | THR | SER | ||||
6 | TYR | LYS | THR | GLU | PHE | ASP | PHE | SER | ASP | TYR | ||||
7 | VAL | LYS | ARG | LYS | ASP | PRO | ASP | ALA | LEU | LEU | ||||
8 | LYS | HIS | VAL | LYS | HIS | MET | LEU | LEU | LEU | THR | ||||
9 | ASN | THR | PHE | GLY | ALA | ILE | ASN | TYR | VAL | ALA | ||||
10 | THR | GLU | VAL | PHE | ARG | GLU | GLU | LEU | GLY | ALA | ||||
11 | ARG | PRO | ASP | ALA | THR | LYS | VAL | LEU | ILE | ILE | ||||
12 | ILE | THR | ASP | GLY | GLU | ALA | THR | ASP | SER | GLY | ||||
13 | ASN | ILE | ASP | ALA | ALA | LYS | ASP | ILE | ILE | ARG | ||||
14 | TYR | ILE | ILE | GLY | ILE | GLY | LYS | HIS | PHE | GLN | ||||
15 | THR | LYS | GLU | SER | GLN | GLU | THR | LEU | HIS | LYS | ||||
16 | PHE | ALA | SER | LYS | PRO | ALA | SER | GLU | PHE | VAL | ||||
17 | LYS | ILE | LEU | ASP | THR | PHE | GLU | LYS | LEU | LYS | ||||
18 | ASP | LEU | PHE | THR | GLU | LEU | GLN | LYS | LYS | ILE | ||||
19 | TYR |
Samples:
sample_1: LFA-1 I-domain polypeptide, [U-13C; U-15N], 700 uM; Sodium chloride 137 mM; sodium phosphate dibasic 2.7 mM; pottasium chloride 2 mM; pottasium sulfate monobasic 2 mM; Magnesium sulfate 10 mM
sample_conditions_1: pH: 7.4; pressure: 1 atm; temperature: 295 K
Experiments:
Name | Sample | Sample state | Sample conditions |
---|---|---|---|
2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
3D HNCO | sample_1 | isotropic | sample_conditions_1 |
3D HN(CA)CO | sample_1 | isotropic | sample_conditions_1 |
3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
(H)CC(CO)NH | sample_1 | isotropic | sample_conditions_1 |
3D HNHA | sample_1 | isotropic | sample_conditions_1 |
3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
3D 1H-15N TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
xwinnmr, bruker - processing
NMRPipe, Frank Delaglio - processing
NMRView, Bruce A Johnson - chemical shift assignment
NMR spectrometers:
- Bruker Avance 600 MHz
Related Database Links:
UNP | P20701 |
PIR | S03308 |
BMRB | 4553 |
PDB | |
DBJ | BAG36913 |
EMBL | CAA68747 |
GB | AAC31672 AAQ14923 AAZ38713 EAW52244 EAW52245 |
REF | NP_001029341 NP_002200 XP_001100800 XP_004057549 XP_005255370 |
SP | P20701 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts