BMRB Entry 26851
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR26851
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Citation: Czarnota, Sylwia; Johannissen, Linus; Baxter, Nicola; Rummel, Felix; Wilson, Alex; Cliff, Matthew; Levy, Colin; Scrutton, Nigel; Waltho, Jonathan; Hay, Sam. "Equatorial Active Site Compaction and Electrostatic Reorganization in Catechol-" ACS Catal. 9, 4394-4401 (2019).
PubMed: 31080692
Assembly members:
COMT, polymer, 233 residues, 26066 Da.
SINEFUNGIN, non-polymer, 381.387 Da.
3,5-DINITROCATECHOL, non-polymer, 200.106 Da.
MAGNESIUM ION, non-polymer, 24.305 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: pET21a
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 639 |
| 15N chemical shifts | 204 |
| 1H chemical shifts | 204 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | COMT | 1 |
| 2 | Sinefungin | 2 |
| 3 | DNC | 3 |
| 4 | Mg | 4 |
Entities:
Entity 1, COMT 233 residues - 26066 Da.
The human S-COMT construct used in this study has a 13 residue His-tag and cloning sequence positioned at the N-terminus (MHHHHHHENLYFQG ), where G14 in this construct corresponds with G2 in the canonical S-COMT sequence. This construct also contains valine (rather than methionine) at the allelic polymorphism position located at residue 108 of S-COMT.
| 1 | MET | HIS | HIS | HIS | HIS | HIS | HIS | GLU | ASN | LEU | ||||
| 2 | TYR | PHE | GLN | GLY | ASP | THR | LYS | GLU | GLN | ARG | ||||
| 3 | ILE | LEU | ASN | HIS | VAL | LEU | GLN | HIS | ALA | GLU | ||||
| 4 | PRO | GLY | ASN | ALA | GLN | SER | VAL | LEU | GLU | ALA | ||||
| 5 | ILE | ASP | THR | TYR | CYS | GLU | GLN | LYS | GLU | TRP | ||||
| 6 | ALA | MET | ASN | VAL | GLY | ASP | LYS | LYS | GLY | LYS | ||||
| 7 | ILE | VAL | ASP | ALA | VAL | ILE | GLN | GLU | HIS | GLN | ||||
| 8 | PRO | SER | VAL | LEU | LEU | GLU | LEU | GLY | ALA | TYR | ||||
| 9 | CYS | GLY | TYR | SER | ALA | VAL | ARG | MET | ALA | ARG | ||||
| 10 | LEU | LEU | SER | PRO | GLY | ALA | ARG | LEU | ILE | THR | ||||
| 11 | ILE | GLU | ILE | ASN | PRO | ASP | CYS | ALA | ALA | ILE | ||||
| 12 | THR | GLN | ARG | MET | VAL | ASP | PHE | ALA | GLY | VAL | ||||
| 13 | LYS | ASP | LYS | VAL | THR | LEU | VAL | VAL | GLY | ALA | ||||
| 14 | SER | GLN | ASP | ILE | ILE | PRO | GLN | LEU | LYS | LYS | ||||
| 15 | LYS | TYR | ASP | VAL | ASP | THR | LEU | ASP | MET | VAL | ||||
| 16 | PHE | LEU | ASP | HIS | TRP | LYS | ASP | ARG | TYR | LEU | ||||
| 17 | PRO | ASP | THR | LEU | LEU | LEU | GLU | GLU | CYS | GLY | ||||
| 18 | LEU | LEU | ARG | LYS | GLY | THR | VAL | LEU | LEU | ALA | ||||
| 19 | ASP | ASN | VAL | ILE | CYS | PRO | GLY | ALA | PRO | ASP | ||||
| 20 | PHE | LEU | ALA | HIS | VAL | ARG | GLY | SER | SER | CYS | ||||
| 21 | PHE | GLU | CYS | THR | HIS | TYR | GLN | SER | PHE | LEU | ||||
| 22 | GLU | TYR | ARG | GLU | VAL | VAL | ASP | GLY | LEU | GLU | ||||
| 23 | LYS | ALA | ILE | TYR | LYS | GLY | PRO | GLY | SER | GLU | ||||
| 24 | ALA | GLY | PRO |
Entity 2, Sinefungin - 381.387 Da.
| 1 | SFG |
Entity 3, DNC - 200.106 Da.
| 1 | DNC |
Entity 4, Mg - 24.305 Da.
| 1 | MG |
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