BMRB Entry 17226
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17226
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Title: 1H, 15N, and 13C chemical shift assignments, and 15N dynamics for trHbN-cyanomet from M. tuberculosis PubMed: 21999759
Deposition date: 2010-09-30 Original release date: 2011-10-28
Authors: Savard, Pierre-Yves; Morin, Sebastien; Sebilo, Anne; Meindre, Fanny; Guertin, Michel; Gagne, Stephane
Citation: Savard, Pierre-Yves; Daigle, Richard; Morin, Sebastien; Sebilo, Anne; Meindre, Fanny; Lague, Patrick; Guertin, Michel; Gagne, Stephane. "Structure and dynamics of Mycobacterium tuberculosis truncated hemoglobin N: insights from NMR spectroscopy and molecular dynamics simulations." Biochemistry 50, 11121-11130 (2011).
Assembly members:
trHbN, polymer, 136 residues, 14317.3 Da.
FE, non-polymer, 55.845 Da.
CYN, non-polymer, 26.017 Da.
Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
trHbN: MGLLSRLRKREPISIYDKIG
GHEAIEVVVEDFYVRVLADD
QLSAFFSGTNMSRLKGKQVE
FFAAALGGPEPYTGAPMKQV
HQGRGITMHHFSLVAGHLAD
ALTAAGVPSETITEILGVIA
PLAVDVTSGESTTAPV
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
- order_parameters
| Data type | Count |
| 13C chemical shifts | 446 |
| 15N chemical shifts | 123 |
| 1H chemical shifts | 555 |
| heteronuclear NOE values | 303 |
| order parameters | 101 |
| T1 relaxation values | 303 |
| T2 relaxation values | 201 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | trHbN | 1 |
| 2 | iron ion | 2 |
| 3 | cyanide ion | 3 |
Entities:
Entity 1, trHbN 136 residues - 14317.3 Da.
| 1 | MET | GLY | LEU | LEU | SER | ARG | LEU | ARG | LYS | ARG | ||||
| 2 | GLU | PRO | ILE | SER | ILE | TYR | ASP | LYS | ILE | GLY | ||||
| 3 | GLY | HIS | GLU | ALA | ILE | GLU | VAL | VAL | VAL | GLU | ||||
| 4 | ASP | PHE | TYR | VAL | ARG | VAL | LEU | ALA | ASP | ASP | ||||
| 5 | GLN | LEU | SER | ALA | PHE | PHE | SER | GLY | THR | ASN | ||||
| 6 | MET | SER | ARG | LEU | LYS | GLY | LYS | GLN | VAL | GLU | ||||
| 7 | PHE | PHE | ALA | ALA | ALA | LEU | GLY | GLY | PRO | GLU | ||||
| 8 | PRO | TYR | THR | GLY | ALA | PRO | MET | LYS | GLN | VAL | ||||
| 9 | HIS | GLN | GLY | ARG | GLY | ILE | THR | MET | HIS | HIS | ||||
| 10 | PHE | SER | LEU | VAL | ALA | GLY | HIS | LEU | ALA | ASP | ||||
| 11 | ALA | LEU | THR | ALA | ALA | GLY | VAL | PRO | SER | GLU | ||||
| 12 | THR | ILE | THR | GLU | ILE | LEU | GLY | VAL | ILE | ALA | ||||
| 13 | PRO | LEU | ALA | VAL | ASP | VAL | THR | SER | GLY | GLU | ||||
| 14 | SER | THR | THR | ALA | PRO | VAL |
Entity 2, iron ion - Fe - 55.845 Da.
| 1 | FE |
Entity 3, cyanide ion - C N - 26.017 Da.
| 1 | CYN |
Samples:
sample_1: trHbN, [U-99% 15N], 0.8 mM; D2O, [U-99% 2H], 10%; DSS 0.1 mM; potassium phosphate 20 mM; potassium cyanide 2.4 mM; EDTA 50 uM; H2O 90%
sample_2: trHbN, [U-99% 13C; U-99% 15N], 0.8 mM; D2O, [U-99% 2H], 10%; DSS 0.1 mM; potassium phosphate 20 mM; potassium cyanide 2.4 mM; EDTA 50 uM; H2O 90%
sample_conditions_1: pH: 7.5; pressure: 1 atm; temperature: 273 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_2 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_2 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 3D H(CCO)NH | sample_2 | isotropic | sample_conditions_1 |
| 3D HNHB | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_2 | isotropic | sample_conditions_1 |
Software:
VNMRJ v2.1b, Varian - collection
NMRPipe v5.0, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRDraw v5.0, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView v5.2.2_01, Johnson, One Moon Scientific - chemical shift assignment
Relax v1.3, Edward D, 5 - curvefitting
ModelFree v4.20, Palmer - data analysis
NMR spectrometers:
- Varian INOVA 500 MHz
- Varian INOVA 600 MHz
- Varian INOVA 800 MHz
Related Database Links:
| PDB | |
| DBJ | BAH25857 BAL65514 BAQ05541 GAA45289 |
| EMBL | CAB56291 CAL71581 CCC26641 CCC43897 CCC64155 |
| GB | AAD28758 AAK45860 ABQ73299 ABR05918 ACT25509 |
| REF | NP_216058 NP_855221 WP_003407730 WP_003911564 WP_015289952 |
| SP | P0A593 P0A594 P9WN24 P9WN25 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts