BMRB Entry 26888

Name: Complete 1H 13C 15N chemical shift assignments of Mycobacterial Heparin-Binding Hemagglutinin in association with heparin analogs
Published: 2017-08-11

Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR26888

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

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Title:

Complete 1H 13C 15N chemical shift assignments of Mycobacterial Heparin-Binding Hemagglutinin in association with heparin analogs

Deposition date:

2016-09-06

Original release date:

2017-08-11

Authors:

CHYAN, Chia-Lin; Irene, Deli; Tai, Tzu-Jui; Lain, Shih-Han

Citation:

Citation: Zulueta, Medel; Lin, Shu-Yi; Lin, Ya-Ting; Huang, Ching-Jui; Wang, Chun-Chih; Ku, Chiao-Chu; Shi, Zhonghao; Chyan, Chia-Lin; Irene, Deli; Lim, Liang-Hin; Tsai, Tsung-I; Hu, Yu-Peng; Arco, Susan; Wong, Chi-Huey; Hung, Shang-Cheng. "alpha-Glycosylation by D-glucosamine-derived donors: synthesis of heparosan and heparin analogues that interact with mycobacterial heparin-binding hemagglutinin" J. Am. Chem. Soc. 134, 8988-8995 (2012).
PubMed: 22587381

Assembly members:

Assembly members:
HBHA110-199, polymer, 90 residues, Formula weight is not available

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: pET

Entity Sequences (FASTA):

Entity Sequences (FASTA):
HBHA110-199: RSQQSFEEVSARAEGYVDQA VELTQEALGTVASQTRAVGE RAAKLVGIELPKKAAPAKKA APAKKAAPAKKAAAKKAPAK KAAAKKVTQK

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list_1

Data type	Count
13C chemical shifts	373
15N chemical shifts	84
1H chemical shifts	604

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
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Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	HBHA110-199	1

Entities:

Entity 1, HBHA110-199 90 residues - Formula weight is not available

1	ARG	SER	GLN	GLN	SER	PHE	GLU	GLU	VAL	SER
2	ALA	ARG	ALA	GLU	GLY	TYR	VAL	ASP	GLN	ALA
3	VAL	GLU	LEU	THR	GLN	GLU	ALA	LEU	GLY	THR
4	VAL	ALA	SER	GLN	THR	ARG	ALA	VAL	GLY	GLU
5	ARG	ALA	ALA	LYS	LEU	VAL	GLY	ILE	GLU	LEU
6	PRO	LYS	LYS	ALA	ALA	PRO	ALA	LYS	LYS	ALA
7	ALA	PRO	ALA	LYS	LYS	ALA	ALA	PRO	ALA	LYS
8	LYS	ALA	ALA	ALA	LYS	LYS	ALA	PRO	ALA	LYS
9	LYS	ALA	ALA	ALA	LYS	LYS	VAL	THR	GLN	LYS

Samples:

sample_1: HBHA110-199, [U-99% 13C; U-99% 15N], 200 uM; Heparin analog 400 uM

sample_conditions_1: ionic strength: 0.1 M; pH: 6.5; pressure: 1 atm; temperature: 278 K

Experiments:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	isotropic	sample_conditions_1
2D 1H-13C HSQC	sample_1	isotropic	sample_conditions_1
3D CBCA(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCACB	sample_1	isotropic	sample_conditions_1
3D C(CO)NH	sample_1	isotropic	sample_conditions_1
3D HNCO	sample_1	isotropic	sample_conditions_1
3D HCCH-TOCSY	sample_1	isotropic	sample_conditions_1
3D HCCH-COSY	sample_1	isotropic	sample_conditions_1
3D 1H-15N NOESY	sample_1	isotropic	sample_conditions_1
3D 1H-13C NOESY	sample_1	isotropic	sample_conditions_1

Software:

AURELIA, Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer - chemical shift assignment

NMR spectrometers:

Bruker Avance 850 MHz
Bruker Avance 600 MHz

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

1	ARG	SER	GLN	GLN	SER	PHE	GLU	GLU	VAL	SER
2	ALA	ARG	ALA	GLU	GLY	TYR	VAL	ASP	GLN	ALA
3	VAL	GLU	LEU	THR	GLN	GLU	ALA	LEU	GLY	THR
4	VAL	ALA	SER	GLN	THR	ARG	ALA	VAL	GLY	GLU
5	ARG	ALA	ALA	LYS	LEU	VAL	GLY	ILE	GLU	LEU
6	PRO	LYS	LYS	ALA	ALA	PRO	ALA	LYS	LYS	ALA
7	ALA	PRO	ALA	LYS	LYS	ALA	ALA	PRO	ALA	LYS
8	LYS	ALA	ALA	ALA	LYS	LYS	ALA	PRO	ALA	LYS
9	LYS	ALA	ALA	ALA	LYS	LYS	VAL	THR	GLN	LYS

1	ARG	SER	GLN	GLN	SER	PHE	GLU	GLU	VAL	SER
2	ALA	ARG	ALA	GLU	GLY	TYR	VAL	ASP	GLN	ALA
3	VAL	GLU	LEU	THR	GLN	GLU	ALA	LEU	GLY	THR
4	VAL	ALA	SER	GLN	THR	ARG	ALA	VAL	GLY	GLU
5	ARG	ALA	ALA	LYS	LEU	VAL	GLY	ILE	GLU	LEU
6	PRO	LYS	LYS	ALA	ALA	PRO	ALA	LYS	LYS	ALA
7	ALA	PRO	ALA	LYS	LYS	ALA	ALA	PRO	ALA	LYS
8	LYS	ALA	ALA	ALA	LYS	LYS	ALA	PRO	ALA	LYS
9	LYS	ALA	ALA	ALA	LYS	LYS	VAL	THR	GLN	LYS

1	ARG	SER	GLN	GLN	SER	PHE	GLU	GLU	VAL	SER
2	ALA	ARG	ALA	GLU	GLY	TYR	VAL	ASP	GLN	ALA
3	VAL	GLU	LEU	THR	GLN	GLU	ALA	LEU	GLY	THR
4	VAL	ALA	SER	GLN	THR	ARG	ALA	VAL	GLY	GLU
5	ARG	ALA	ALA	LYS	LEU	VAL	GLY	ILE	GLU	LEU
6	PRO	LYS	LYS	ALA	ALA	PRO	ALA	LYS	LYS	ALA
7	ALA	PRO	ALA	LYS	LYS	ALA	ALA	PRO	ALA	LYS
8	LYS	ALA	ALA	ALA	LYS	LYS	ALA	PRO	ALA	LYS
9	LYS	ALA	ALA	ALA	LYS	LYS	VAL	THR	GLN	LYS