BMRB Entry 34959
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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/BMR34959
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry
Citation: Maglio, O.; Lombardi, A.; Chino, M.; Pirro, F.. "Synthetic heme-peroxidases: new insights into MC6*a structure" .
Assembly members:
entity_1, polymer, 12 residues, 1170.278 Da.
entity_2, polymer, 16 residues, 1736.048 Da.
entity_OH, non-polymer, 17.007 Da.
entity_DEU, non-polymer, 567.501 Da.
Natural source: Common Name: not available Taxonomy ID: 32630 Superkingdom: not available Kingdom: not available Genus/species: synthetic construct
Experimental source: Production method: chemical synthesis
Entity Sequences (FASTA):
entity_1: XDEXQLSXQXRX
entity_2: XDLQQLHSQKRKITLX
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 167 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | unit_1 | 1 |
| 2 | unit_2 | 2 |
| 3 | unit_3 | 3 |
| 4 | unit_4 | 4 |
Entities:
Entity 1, unit_1 12 residues - 1170.278 Da.
| 1 | ACE | ASP | GLU | AIB | GLN | LEU | SER | AIB | GLN | DAB | ||||
| 2 | ARG | NH2 |
Entity 2, unit_2 16 residues - 1736.048 Da.
| 1 | ACE | ASP | LEU | GLN | GLN | LEU | HIS | SER | GLN | LYS | ||||
| 2 | ARG | LYS | ILE | THR | LEU | NH2 |
Entity 3, unit_3 - H O - 17.007 Da.
| 1 | OH |
Entity 4, unit_4 - C30 H28 Co N4 O4 - 567.501 Da.
| 1 | DEU |
Samples:
sample_1: MC6*a 1-Delta 0.20 mM
sample_conditions_1: pH: 4.6 pD; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-1H NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_1 | isotropic | sample_conditions_1 |
Software:
CARA, Keller and Wuthrich - chemical shift assignment
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure calculation
Amber v10, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement
NMR spectrometers:
- Bruker AVANCE 600 MHz