BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 19254

Title: NMR assignments and backbone amide relaxation data (T1-T2) for the complex of the Y48A mutant of the FimH adhesin carbohydrate-binding domain with heptyl-mannose   PubMed: 24476493

Authors: Vanwetswinkel, Sophie; Van Nuland, N.

Citation: Vanwetswinkel, Sophie; Volkov, Alexander; Sterckx, Yann; Garcia-Pino, Abel; Buts, Lieven; Vranken, Wim; Bouckaert, Julie; Roy, Rene; Wyns, Lode; van Nuland, Nico. "Study of the Structural and Dynamic Effects in the FimH Adhesin upon alfa-D-Heptyl Mannose Binding"  J. Med. Chem. 57, 1416-1427 (2014).

Assembly members:
FIMH_Y48A_mutant, polymer, 158 residues, 16904.8881 Da.
Heptyl Alpha-D-mannopyrannoside, non-polymer, 278.342 Da.

Natural source:   Common Name: Enterobacteria   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

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

Entity Sequences (FASTA):
FIMH_Y48A_mutant: FACKTANGTAIPIGGGSANV YVNLAPVVNVGQNLVVDLST QIFCHNDAPETITDYVTLQR GSAYGGVLSNFSGTVKYSGS SYPFPTTSETPRVVYNSRTD KPWPVALYLTPVSSAGGVAI KAGSLIAVLILRQTNNYNSD DFQFVWNIYANNDVVVPT

Data sets:
Data typeCount
15N chemical shifts170
1H chemical shifts188
T1 relaxation values133
T2 relaxation values130

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1FIMH Y48A mutant1
2heptyl-mannose2

Entities:

Entity 1, FIMH Y48A mutant 158 residues - 16904.8881 Da.

1   PHEALACYSLYSTHRALAASNGLYTHRALA
2   ILEPROILEGLYGLYGLYSERALAASNVAL
3   TYRVALASNLEUALAPROVALVALASNVAL
4   GLYGLNASNLEUVALVALASPLEUSERTHR
5   GLNILEPHECYSHISASNASPALAPROGLU
6   THRILETHRASPTYRVALTHRLEUGLNARG
7   GLYSERALATYRGLYGLYVALLEUSERASN
8   PHESERGLYTHRVALLYSTYRSERGLYSER
9   SERTYRPROPHEPROTHRTHRSERGLUTHR
10   PROARGVALVALTYRASNSERARGTHRASP
11   LYSPROTRPPROVALALALEUTYRLEUTHR
12   PROVALSERSERALAGLYGLYVALALAILE
13   LYSALAGLYSERLEUILEALAVALLEUILE
14   LEUARGGLNTHRASNASNTYRASNSERASP
15   ASPPHEGLNPHEVALTRPASNILETYRALA
16   ASNASNASPVALVALVALPROTHR

Entity 2, heptyl-mannose - C13 H26 O6 - 278.342 Da.

1   KGM

Samples:

sample_1: FIMH Y48A mutant, [U-100% 15N], 0.0011 M; sodium phosphate 0.02 M; sodium chloride 0.1 M; heptyl alpha-D-mannopyranoside (heptyl mannose) 1.3 mM; H2O 93%; D2O 7%

sample_conditions_1: ionic strength: 0.12 M; pH: 6.000; pressure: 1.000 atm; temperature: 298.000 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1solutionsample_conditions_1
3D 1H-15N NOESYsample_1solutionsample_conditions_1
2D 1H-15N HSQC (inverse recovery)sample_1solutionsample_conditions_1
2D 1H-15N HSQC (CPMG)sample_1solutionsample_conditions_1

Software:

ANALYSIS v2.1 -

NMRPipe vany -

NMRDraw, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - spectrum analysis, spectrum display

NMR spectrometers:

  • Varian Direct-Drive 600 MHz

Related Database Links:

UNP A2IC68_ECOLX
BMRB 19066 19255 19256 21033 26541
PDB
DBJ BAB38702 BAE78313 BAG80117 BAI28639 BAI33780
EMBL CAA29156 CAH55784 CAM92099 CAP78801 CAQ34668
GB AAA97216 AAB29812 AAC77276 AAD44319 AAD44320
REF NP_313306 NP_418740 NP_709914 WP_000816510 WP_000816511
SP P08191