BMRBj - BMREntryMaster

Found 1 Document (1.083 seconds)

BMRB: 19066

3ZPD

Solution structure of the FimH adhesin carbohydrate-binding domain

Authors

Van nuland, N.A., VANWETSWINKEL, S., Vranken, W.F., Buts, L.

Assembly

Solution structure of the FimH adhesin carbohydrate-binding domain

Entity

1. Solution structure of the FimH adhesin carbohydrate-binding domain (polymer, Thiol state: all disulfide bound), 158 monomers, 16907.74 Da Detail

FACKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFCHNDYPE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA NNDVVVPT

Formula weight

16907.74 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS3:SG	1:CYS44:SG

Source organism

Escherichia coli

Exptl. method

solution NMR

Refine. method

RECOORD

Data set

assigned_chemical_shifts, heteronucl_T1_relaxation, heteronucl_T2_relaxation

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.3 %, Completeness (bb): 98.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.3 % (1710 of 1758)	97.1 % (865 of 891)	97.1 % (678 of 698)	98.8 % (167 of 169)
Backbone	98.1 % (910 of 928)	98.1 % (313 of 319)	97.6 % (450 of 461)	99.3 % (147 of 148)
Sidechain	96.9 % (945 of 975)	96.5 % (552 of 572)	97.6 % (373 of 382)	95.2 % (20 of 21)
Aromatic	92.9 % (156 of 168)	92.9 % (78 of 84)	92.7 % (76 of 82)	100.0 % (2 of 2)
Methyl	98.0 % (200 of 204)	98.0 % (100 of 102)	98.0 % (100 of 102)

1. FIMH

FACKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFCHNDYPE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA NNDVVVPT

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000, Details FimH_protonated 0.001000 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	proton	4.7 ppm	internal	indirect	1.0

Referencing offset: 0.04 ppm, Outliers: 3 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	proton	4.7 ppm	internal	indirect	1.0

Referencing offset: 0.04 ppm, Outliers: 3 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	proton	4.7 ppm	internal	indirect	1.0

Referencing offset: -0.12 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
¹H	HDO	proton	4.7 ppm	internal	indirect	1.0

Referencing offset: 0.69 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 25 models in PDB: 3ZPD, Strand ID: A Detail

Heteronucl. T₁

132 T₁ values in 1 lists
Coherence Sz, Field strength (¹H) 600 MHz, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000 Detail

Heteronucl. T₂

133 T₂ values in 1 lists
Coherence S(+,-), Field strength (¹H) 600 MHz, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000 Detail

Heteronucl. T₁/T₂

132 T₁/T₂ values in 1 lists
Field strength (¹H) 600 MHz, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000 Detail

Release date

2014-02-09

Citation

Study of the structural and dynamic effects in the FimH adhesin upon α-d-heptyl mannose binding
Vanwetswinkel, S., Volkov, A.N., Sterckx, Y.G.J., Garcia-Pino, A., Buts, L., Vranken, W.F., Bouckaert, J., Roy, R., Wyns, L., van Nuland, N.A.J.
J. Med. Chem. (2014), 57, 1416-1427, PubMed 24476493 , DOI 10.1021/jm401666c , Abstract

Related entities 1. Solution structure of the FimH adhesin carbohydrate-binding domain, : 1 : 63 : 3 : 6 : 26 entities Detail

Interaction partners 1. Solution structure of the FimH adhesin carbohydrate-binding domain, : 4 interactors Detail

More details for 4 interactors identified by 3 citations

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian Direct-Drive - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000, Details FimH_protonated 0.001000 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

2 2D 1H-13C HSQC

Instrument

Varian Direct-Drive - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

3 3D CBCA(CO)NH

Instrument

Varian Direct-Drive - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

4 3D HNCACB

Instrument

Varian Direct-Drive - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

5 3D HNCO

Instrument

Varian Direct-Drive - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

6 3D HBHA(CO)NH

Instrument

Varian Direct-Drive - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

7 3D C(CO)NH

Instrument

Varian Direct-Drive - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

8 3D HCCH-TOCSY

Instrument

Varian Direct-Drive - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

9 2D (HB)CB(CGCD)HD

Instrument

Varian Direct-Drive - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

10 2D (HB)CB(CGCDCE)HE

Instrument

Varian Direct-Drive - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

11 3D 1H-15N NOESY

Instrument

Varian Direct-Drive - 800 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

12 3D 1H-13C NOESY

Instrument

Bruker Avance - 900 MHz

Sample

#	Name	Isotope labeling	Concentration
1	FIMH	[U-13C,15N]	0.001 M
2	sodium phosphate	natural abundance	0.02 M
3	sodium chloride	natural abundance	0.1 M
4	H2O	natural abundance	93 %
5	D2O	natural abundance	7 %

13 2D 1H-15N HSQC CPMG

Instrument

Varian Direct-Drive - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1.000 atm, Temperature 298.000 K, pH 6.000, Details FimH_protonated 0.001100 M, sodium phosphate 0.020000 M, sodium chloride 0.100000 M

#	Name	Isotope labeling	Concentration
6	FIMH	[U-15N]	0.0011 M
7	sodium phosphate	natural abundance	0.02 M
8	sodium chloride	natural abundance	0.1 M
9	H2O	natural abundance	93 %
10	D2O	natural abundance	7 %

14 2D 1H-15N HSQC

Instrument

Varian Direct-Drive - 600 MHz

Sample

#	Name	Isotope labeling	Concentration
6	FIMH	[U-15N]	0.0011 M
7	sodium phosphate	natural abundance	0.02 M
8	sodium chloride	natural abundance	0.1 M
9	H2O	natural abundance	93 %
10	D2O	natural abundance	7 %

nullKeywords bacterial adhesin, carbohydrate, CELL ADHESION, NMR, urinary tract infection

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Found 1 Document (1.083 seconds)

BMRB: 19066

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Solution structure of the FimH adhesin carbohydrate-binding domain, : 1 : 63 : 3 : 6 : 26 entities Detail

Interaction partners 1. Solution structure of the FimH adhesin carbohydrate-binding domain, : 4 interactors Detail

Experiments performed 14 experiments Detail

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