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Biological Magnetic Resonance Data Bank


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BMRB Entry 25789

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25789
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Title: NMR structure of CmPI-II, a serin protease inhibitor isolated from mollusk Cenchitis muricatus   PubMed: 26547437

Deposition date: 2015-09-01 Original release date: 2016-07-01

Authors: Cabrera-Munoz, Aymara; Rojas, Laritza; Alonso del Rivero Antigua, Maday; Pires, Jose Ricardo

Citation: Cabrera-Munoz, Aymara; Rojas, Laritza; Alonso del Rivero Antigua, Maday; Pires, Jose Ricardo. "(1)H, (13)C and (15)N resonance assignments and secondary structure analysis of CmPI-II, a serine protease inhibitor isolated from marine snail Cenchritis muricatus"  Biomol. NMR Assign. 10, 153-156 (2016).

Assembly members:
CmPI-II, polymer, 50 residues, 5490.062 Da.

Natural source:   Common Name: gastropods   Taxonomy ID: 197001   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Cenchritis muricatus

Experimental source:   Production method: recombinant technology   Host organism: Pichia pastoris

Entity Sequences (FASTA):
CmPI-II: AEDCVGRKACTREWYPVCGS DGVTYSNPCNFSAQQEQCDP NITIAHMGEC

Data sets:
Data typeCount
13C chemical shifts170
15N chemical shifts55
1H chemical shifts270

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1entity1

Entities:

Entity 1, entity 50 residues - 5490.062 Da.

1   ALAGLUASPCYSVALGLYARGLYSALACYS
2   THRARGGLUTRPTYRPROVALCYSGLYSER
3   ASPGLYVALTHRTYRSERASNPROCYSASN
4   PHESERALAGLNGLNGLUGLNCYSASPPRO
5   ASNILETHRILEALAHISMETGLYGLUCYS

Samples:

CmPI-II_sample: CmPI-II 0.5 mM; H2O 90%; D2O 10%

CmPI-II_15N: CmPI-II, [U-99% 15N], 1.2 mM; H2O 90%; D2O 10%

CmPI-II_15N-13C: CmPI-II, [U-99% 13C; U-99% 15N], 0.2 mM; H2O 90%; D2O 10%

sample_conditions_1: ionic strength: 0.02 M; pH: 6.0; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-1H TOCSYCmPI-II_sampleisotropicsample_conditions_1
2D 1H-1H NOESYCmPI-II_sampleisotropicsample_conditions_1
2D 1H-15N HSQCCmPI-II_15Nisotropicsample_conditions_1
2D 1H-15N HSQCCmPI-II_15N-13Cisotropicsample_conditions_1
2D 1H-13C HSQCCmPI-II_15N-13Cisotropicsample_conditions_1
3D CBCA(CO)NHCmPI-II_15N-13Cisotropicsample_conditions_1
3D 1H-15N NOESYCmPI-II_15Nisotropicsample_conditions_1
3D 1H-15N TOCSYCmPI-II_15Nisotropicsample_conditions_1
3D HNCOCmPI-II_15N-13Cisotropicsample_conditions_1
3D HNCACBCmPI-II_15N-13Cisotropicsample_conditions_1
3D HBHA(CO)NHCmPI-II_15N-13Cisotropicsample_conditions_1
3D HCCH-TOCSYCmPI-II_15N-13Cisotropicsample_conditions_1

Software:

ARIA v1.2, Linge, O'Donoghue and Nilges - data analysis, structure solution

SPARKY, Goddard - chemical shift assignment, peak picking

CNSSOLVE v1.1, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

TALOS, Cornilescu, Delaglio and Bax - data analysis

PSVS, Bhattacharya and Montelione - Structure validation

TOPSPIN, Bruker Biospin - collection, processing

Molmol, Koradi, Billeter and Wuthrich - structure display, structure validation

NMR spectrometers:

  • Bruker Avance 600 MHz

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts