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
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:

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).
PubMed: 21999759

Assembly members:

Assembly members:
trHbN, polymer, 136 residues, 14317.3 Da.
FE, non-polymer, 55.845 Da.
CYN, non-polymer, 26.017 Da.

Natural source:

Natural source:   Common Name: Mycobacterium tuberculosis   Taxonomy ID: 1773   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Mycobacterium tuberculosis

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET3a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
trHbN: MGLLSRLRKREPISIYDKIG GHEAIEVVVEDFYVRVLADD QLSAFFSGTNMSRLKGKQVE FFAAALGGPEPYTGAPMKQV HQGRGITMHHFSLVAGHLAD ALTAAGVPSETITEILGVIA PLAVDVTSGESTTAPV

Data typeCount
13C chemical shifts446
15N chemical shifts123
1H chemical shifts555
heteronuclear NOE values303
order parameters101
T1 relaxation values303
T2 relaxation values201

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1trHbN1
2iron ion2
3cyanide ion3

Entities:

Entity 1, trHbN 136 residues - 14317.3 Da.

1   METGLYLEULEUSERARGLEUARGLYSARG
2   GLUPROILESERILETYRASPLYSILEGLY
3   GLYHISGLUALAILEGLUVALVALVALGLU
4   ASPPHETYRVALARGVALLEUALAASPASP
5   GLNLEUSERALAPHEPHESERGLYTHRASN
6   METSERARGLEULYSGLYLYSGLNVALGLU
7   PHEPHEALAALAALALEUGLYGLYPROGLU
8   PROTYRTHRGLYALAPROMETLYSGLNVAL
9   HISGLNGLYARGGLYILETHRMETHISHIS
10   PHESERLEUVALALAGLYHISLEUALAASP
11   ALALEUTHRALAALAGLYVALPROSERGLU
12   THRILETHRGLUILELEUGLYVALILEALA
13   PROLEUALAVALASPVALTHRSERGLYGLU
14   SERTHRTHRALAPROVAL

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:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1
3D HNHBsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_2isotropicsample_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'Auvergne - 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
AlphaFold P9WN24 P0A594 P0A593 P9WN25

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks