BMRB Entry 15395
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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/BMR15395
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: Alcaraz, Luis; Banci, Lucia; Bertini, Ivano; Cantini, Francesca; Donaire, Antonio; Gonnelli, Leonardo. "Matrix metalloproteinase-inhibitor interaction: the solution structure of the
catalytic domain of human matrix metalloproteinase-3 with different inhibitors." J. Biol. Inorg. Chem. 12, 1197-1206 (2007).
PubMed: 17710450
Assembly members:
MMP3, polymer, 161 residues, 18053.283 Da.
ZN, non-polymer, Formula weight is not available
CA, non-polymer, Formula weight is not available
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: pET21A
- assigned_chemical_shifts
| Data type | Count |
| 15N chemical shifts | 150 |
| 1H chemical shifts | 150 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | MMP3 | 1 |
| 2 | ZINC ION, 1 | 2 |
| 3 | ZINC ION, 2 | 2 |
| 4 | CALCIUM ION, 1 | 3 |
| 5 | CALCIUM ION, 2 | 3 |
Entities:
Entity 1, MMP3 161 residues - 18053.283 Da.
| 1 | GLY | ILE | PRO | LYS | TRP | ARG | LYS | THR | HIS | LEU | ||||
| 2 | THR | TYR | ARG | ILE | VAL | ASN | TYR | THR | PRO | ASP | ||||
| 3 | LEU | PRO | LYS | ASP | ALA | VAL | ASP | SER | ALA | VAL | ||||
| 4 | GLU | LYS | ALA | LEU | LYS | VAL | TRP | GLU | GLU | VAL | ||||
| 5 | THR | PRO | LEU | THR | PHE | SER | ARG | LEU | TYR | GLU | ||||
| 6 | GLY | GLU | ALA | ASP | ILE | MET | ILE | SER | PHE | ALA | ||||
| 7 | VAL | ARG | GLU | HIS | GLY | ASP | ASP | TYR | PRO | PHE | ||||
| 8 | ASP | GLY | PRO | GLY | ASN | VAL | LEU | ALA | HIS | ALA | ||||
| 9 | TYR | ALA | PRO | GLY | PRO | GLY | ILE | ASN | GLY | ASP | ||||
| 10 | ALA | HIS | PHE | ASP | ASP | ASP | GLU | GLN | TRP | THR | ||||
| 11 | LYS | ASP | THR | THR | GLY | THR | ASN | LEU | PHE | LEU | ||||
| 12 | VAL | ALA | ALA | HIS | GLU | ILE | GLY | HIS | SER | LEU | ||||
| 13 | GLY | LEU | PHE | HIS | SER | ALA | ASN | THR | GLU | ALA | ||||
| 14 | LEU | MET | TYR | PRO | LEU | TYR | HIS | SER | LEU | THR | ||||
| 15 | ASP | LEU | THR | ARG | PHE | ARG | LEU | SER | GLN | ASP | ||||
| 16 | ASP | ILE | ASN | GLY | ILE | GLN | SER | LEU | TYR | GLY | ||||
| 17 | PRO |
Entity 2, ZINC ION, 1 - Formula weight is not available
| 1 | ZN |
Entity 3, CALCIUM ION, 1 - Formula weight is not available
| 1 | CA |
Samples:
sample_1: MMP3, [U-98% 15N], 1 mM; H2O 90%; D2O 10%
sample_conditions_1: ionic strength: 300 mM; pH: 8; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
X-PLOR NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement
AUTODOCK v3.0, Morris, Goodsell, Huey, Lindstorm, Hart, Kurowski, Halliday, Belew, Olson - refinement
SPARKY, Goddard - data analysis
NMR spectrometers:
- Bruker Avance 900 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated peaks
SPARKY: Backbone
or all simulated peaks