BMRB Entry 19256

Name: NMR assignments and backbone amide relaxation data (T1-T2) for the complex of the FimH adhesin carbohydrate-binding domain with heptyl-mannose
Published: 2014-02-13

Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR19256

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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:

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

Deposition date:

2013-05-22

Original release date:

2014-02-13

Authors:

Vanwetswinkel, Sophie; Van Nuland, N.

Citation:

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).
PubMed: 24476493

Assembly members:

Assembly members:
FIMH, polymer, 158 residues, 16907.9118 Da.
Heptyl Alpha-D-mannopyrannoside, non-polymer, 278.342 Da.

Natural source:

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

Experimental source:

Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET24a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
FIMH: FACKTANGTAIPIGGGSANV YVNLAPVVNVGQNLVVDLST QIFCHNDYPETITDYVTLQR GSAYGGVLSNFSGTVKYSGS SYPFPTTSETPRVVYNSRTD KPWPVALYLTPVSSAGGVAI KAGSLIAVLILRQTNNYNSD DFQFVWNIYANNDVVVPT

Data sets:

assigned_chemical_shifts
- assigned_chem_shift_list
heteronucl_T1_relaxation
- heteronuclear_T1_list_1
heteronucl_T2_relaxation
- heteronuclear_T2_list_1

Data type	Count
13C chemical shifts	622
15N chemical shifts	171
1H chemical shifts	1006
T1 relaxation values	131
T2 relaxation values	127

Additional metadata:

Assembly
Samples and Experiments
Software
Spectrometers
Hide all

Assembly:

Entity Assembly ID	Entity Name	Entity ID
1	FIMH	1
2	heptyl-mannose	2

Entities:

Entity 1, FIMH 158 residues - 16907.9118 Da.

1

PHE

ALA

CYS

LYS

THR

ALA

ASN

GLY

THR

ALA

2

ILE

PRO

ILE

GLY

SER

ALA

ASN

VAL

3

TYR

VAL

ASN

LEU

ALA

PRO

VAL

ASN

VAL

4

GLY

GLN

ASN

LEU

VAL

ASP

LEU

SER

THR

5

GLN

ILE

PHE

CYS

HIS

ASN

ASP

TYR

PRO

GLU

6

THR

ILE

THR

ASP

TYR

VAL

THR

LEU

GLN

ARG

7

GLY

SER

ALA

TYR

GLY

VAL

LEU

SER

ASN

8

PHE

SER

GLY

THR

VAL

LYS

TYR

SER

GLY

SER

9

SER

TYR

PRO

PHE

PRO

THR

SER

GLU

THR

10

PRO

ARG

VAL

TYR

ASN

SER

ARG

THR

ASP

11

LYS

PRO

TRP

PRO

VAL

ALA

LEU

TYR

LEU

THR

12

PRO

VAL

SER

ALA

GLY

VAL

ALA

ILE

13

LYS

ALA

GLY

SER

LEU

ILE

ALA

VAL

LEU

ILE

14

LEU

ARG

GLN

THR

ASN

TYR

ASN

SER

ASP

15

ASP

PHE

GLN

PHE

VAL

TRP

ASN

ILE

TYR

ALA

16

ASN

ASP

VAL

PRO

THR

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

1

KGM

Samples:

sample_1: FIMH, [U-13C; U-15N], 1 mM; sodium phosphate 0.02 M; sodium chloride 0.1 M; H2O 93%; D2O 7%; heptyl-mannose 1.3 mM

sample_2: FIMH, [U-100% 15N], 1.1 mM; heptyl alpha-D-mannopyranoside (heptyl-mannose) 1.3 mM; sodium phosphate 20 mM; sodium chloride 100 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:

Name	Sample	Sample state	Sample conditions
2D 1H-15N HSQC	sample_1	solution	sample_conditions_1
2D 1H-13C HSQC	sample_1	solution	sample_conditions_1
3D HNCA	sample_1	solution	sample_conditions_1
3D HNCO	sample_1	solution	sample_conditions_1
3D HNCOCA	sample_1	solution	sample_conditions_1
3D CCH-TOCSY	sample_1	solution	sample_conditions_1
2D (HB)CB(CGCD)HD	sample_1	solution	sample_conditions_1
2D (HB)CB(CGCDCE)HE	sample_1	solution	sample_conditions_1
3D 1H-15N NOESY	sample_1	solution	sample_conditions_1
3D 1H-13C NOESY	sample_1	solution	sample_conditions_1
2D 1H-1H NOESY	sample_1	solution	sample_conditions_1
2D 1H-15N HSQC (inversion recovery)	sample_2	solution	sample_conditions_1
2D 1H-15N HSQC (CPMG)	sample_2	solution	sample_conditions_1

Software:

ANALYSIS v2.1, CCPN - assignment and data analysis

NMRDraw vany - Spectrum analysis, Spectrum display

NMRPipe vany - Spectrum processing

NMR spectrometers:

Varian Direct-Drive 600 MHz
Varian Direct-Drive 800 MHz
Bruker Avance 900 MHz

UNP	A2IC68_ECOLX
BMRB	19066 19254 19255 21033 26541
PDB	1KIU 1KLF 1QUN 1TR7 1UWF 2VCO 3JWN 3MCY 3RFZ 3ZL1 3ZL2 3ZPD 4ATT 4AUJ 4AUU 4AUY 4AV0 4AV4 4AV5 4AVH 4AVI 4AVJ 4AVK 4BUQ 4CA4 4CSS 4CST 4J3O 4LOV 4X50 4X5P 4X5Q 4X5R
DBJ	BAB38702 BAE78313 BAG80117 BAI28639 BAI33780
EMBL	CAA12423 CAA29156 CAH55784 CAM92099 CAP78801
GB	AAA97216 AAB29812 AAC35864 AAC77276 AAD44319
REF	NP_313306 NP_418740 NP_709914 WP_000816510 WP_000816511
SP	P08191
AlphaFold	A2IC68 P08191