BMRB Entry 34994

Click here to enlarge.

PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR34994
MolProbity Validation Chart

NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
All files associated with the entry

Title:
Solution NMR structure of SNX9 SH3 in complex with EspF
Deposition date:
2025-05-08
Original release date:
2025-10-31
Authors:
Tossavainen, H.; Permi, P.
Citation:

Citation: Tossavainen, H.; Karjalainen, M.; Antenucci, L.; Hellman, M.; Permi, P.. "Intrinsically disordered EPEC EspF exploits motif mimicry in high-affinity binding to N-WASP GBD and SNX9 SH3"  Int. J. Biol. Macromol. 330, 148227-148227 (2025).
PubMed: 41075884

Assembly members:

Assembly members:
entity_1, polymer, 48 residues, 4929.542 Da.
entity_2, polymer, 67 residues, 7179.922 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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GTVNFKPTRPAPPPPTSGQA SGASRPLPPIAQALKDHLAA YELSKASE
entity_2: GSHMATKARVMYDFAAEPGN NELTVNEGEIITITNPDVGG GWLEGRNIKGERGLVPTDYV EILPSDG

Data sets:
Data typeCount
13C chemical shifts487
15N chemical shifts125
1H chemical shifts761

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1unit_11
2unit_22

Entities:

Entity 1, unit_1 48 residues - 4929.542 Da.

1   GLYTHRVALASNPHELYSPROTHRARGPRO
2   ALAPROPROPROPROTHRSERGLYGLNALA
3   SERGLYALASERARGPROLEUPROPROILE
4   ALAGLNALALEULYSASPHISLEUALAALA
5   TYRGLULEUSERLYSALASERGLU

Entity 2, unit_2 67 residues - 7179.922 Da.

1   GLYSERHISMETALATHRLYSALAARGVAL
2   METTYRASPPHEALAALAGLUPROGLYASN
3   ASNGLULEUTHRVALASNGLUGLYGLUILE
4   ILETHRILETHRASNPROASPVALGLYGLY
5   GLYTRPLEUGLUGLYARGASNILELYSGLY
6   GLUARGGLYLEUVALPROTHRASPTYRVAL
7   GLUILELEUPROSERASPGLY

Samples:

sample_1: SNX9 SH3, [U-13C; U-15N], 1.3 mM; EspF 1.5 mM; sodium phosphate 20 mM; sodium chloride 50 mM

sample_2: SNX9 SH3 1.9 mM; EspF, [U-13C; U-15N], 1.5 mM; sodium phosphate 20 mM; sodium chloride 50 mM

sample_conditions_1: ionic strength: 150 mM; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_1isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D iHNCOsample_1isotropicsample_conditions_1
3D H(CCO)NHsample_1isotropicsample_conditions_1
3D C(CO)NHsample_1isotropicsample_conditions_1
3D HBHA(CO)NHsample_1isotropicsample_conditions_1
3D HCCH-COSYsample_1isotropicsample_conditions_1
3D HCCmHm-TOCSYsample_1isotropicsample_conditions_1
2D (HB)CB(CGCD)HDsample_1isotropicsample_conditions_1
2D (HB)CB(CGCDCE)HEsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aliphaticsample_2isotropicsample_conditions_1
2D 1H-13C HSQC aromaticsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HN(COCA)CBsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D iHNCOsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D HBHA(CO)NHsample_2isotropicsample_conditions_1
3D HCCH-COSYsample_2isotropicsample_conditions_1
3D HCCmHm-TOCSYsample_2isotropicsample_conditions_1
2D (HB)CB(CGCD)HDsample_2isotropicsample_conditions_1
2D (HB)CB(CGCDCE)HEsample_2isotropicsample_conditions_1
3D 1H-15N NOESYsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_2isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_2isotropicsample_conditions_1

Software:

TopSpin, Bruker Biospin - collection, processing

CcpNmr Analysis, CCPN - data analysis

CYANA, Guntert, Mumenthaler and Wuthrich - structure calculation

Amber, Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

NMR spectrometers:

  • Bruker AVANCE III HD 800 MHz

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