BMRB Entry 18230
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PDB ID: 2lp2
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18230
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
XML gzip file.
RDF gzip file.
All files associated with the entry
Citation: Nowakowski, Micha; Ruszczyska-Bartnik, Katarzyna; Budziska, Monika; Jaremko, Lukasz; Jaremko, Mariusz; Zdanowski, Konrad; Bierzyski, Andrzej; Ejchart, Andrzej. "Impact of calcium binding and thionylation of S100A1 protein on its nuclear magnetic resonance-derived structure and backbone dynamics." Biochemistry 52, 1149-1159 (2013).
PubMed: 23351007
Assembly members:
S100A1_monomer_1, polymer, 93 residues, 10414.62 Da.
CALCIUM ION, non-polymer, 40.078 Da.
2-AMINO-4-MERCAPTO-BUTYRIC ACID, non-polymer, 135.185 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 Vector: pET30a+
Entity Sequences (FASTA):
S100A1_monomer_1: GSELETAMETLINVFHAHSG
KEGDKYKLSKKELKELLQTE
LSGFLDAQKDVDAVDKVMKE
LDENGDGEVDFQEYVVLVAA
LTVACNNFFWENS
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
| Data type | Count |
| 13C chemical shifts | 349 |
| 15N chemical shifts | 95 |
| 1H chemical shifts | 623 |
| heteronuclear NOE values | 231 |
| T1 relaxation values | 240 |
| T2 relaxation values | 240 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1_1 | 1 |
| 2 | entity_1_2 | 1 |
| 3 | entity_2_1 | 2 |
| 4 | entity_2_2 | 2 |
| 5 | entity_2_3 | 2 |
| 6 | entity_2_4 | 2 |
| 7 | entity_3_1 | 3 |
| 8 | entity_3_2 | 3 |
Entities:
Entity 1, entity_1_1 93 residues - 10414.62 Da.
Cysteine 85 is modified by disulfide bond formation with homocysteine
| 1 | GLY | SER | GLU | LEU | GLU | THR | ALA | MET | GLU | THR | ||||
| 2 | LEU | ILE | ASN | VAL | PHE | HIS | ALA | HIS | SER | GLY | ||||
| 3 | LYS | GLU | GLY | ASP | LYS | TYR | LYS | LEU | SER | LYS | ||||
| 4 | LYS | GLU | LEU | LYS | GLU | LEU | LEU | GLN | THR | GLU | ||||
| 5 | LEU | SER | GLY | PHE | LEU | ASP | ALA | GLN | LYS | ASP | ||||
| 6 | VAL | ASP | ALA | VAL | ASP | LYS | VAL | MET | LYS | GLU | ||||
| 7 | LEU | ASP | GLU | ASN | GLY | ASP | GLY | GLU | VAL | ASP | ||||
| 8 | PHE | GLN | GLU | TYR | VAL | VAL | LEU | VAL | ALA | ALA | ||||
| 9 | LEU | THR | VAL | ALA | CYS | ASN | ASN | PHE | PHE | TRP | ||||
| 10 | GLU | ASN | SER |
Entity 2, entity_2_1 - Ca - 40.078 Da.
| 1 | CA |
Entity 3, entity_3_1 - C4 H9 N O2 S - 135.185 Da.
| 1 | HCS |
Related Database Links:
| BMRB | 16360 17857 18087 18088 18089 18101 18231 18545 |
| PDB | 2JPT 2L0P 2LHL 2LLS 2LLT 2LLU 2LP2 2LP3 2LUX 2M3W |
| DBJ | BAE90380 BAG35086 BAG70130 BAG70260 |
| EMBL | CAA41107 CAH90674 |
| GB | AAH14392 AAI41992 AAI48020 AAP35584 AAP36328 |
| PRF | 2003367A |
| REF | NP_001092512 NP_001127319 NP_001270255 NP_006262 XP_001111015 |
| SP | P02639 P23297 Q5RC36 |
| TPG | DAA31796 |
| AlphaFold | P02639 P23297 Q5RC36 |
Download HSQC peak lists in one of the following formats:
CSV: Backbone
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SPARKY: Backbone
or all simulated peaks