BMRB Entry 19287

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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/BMR19287
MolProbity Validation Chart

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Title:
Solution structure of a chymotrypsin inhibitor from the Taiwan cobra
Deposition date:
2013-06-05
Original release date:
2013-10-14
Authors:
Lin, Yi-Jan; Ikeya, Teppei; Liu, Ting-Hsiu; Chang, Long-Sen
Citation:

Citation: Lin, Yi-Jan; Ikeya, Teppei; Liu, Ting-Hsiu; Chang, Long-Sen. "'NMR solution structure of a Chymotrypsin inhibitor from the Taiwan cobra Naja naja atra"  Molecules 18, 8906-8918 (2013).
PubMed: 23896616

Assembly members:

Assembly members:
NACI, polymer, 57 residues, 6397.088 Da.

Natural source:

Natural source:   Common Name: Taiwan cobra   Taxonomy ID: 8656   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Naja atra

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-29a(+)

Entity Sequences (FASTA):

Entity Sequences (FASTA):
NACI: RPRFCELAPSAGSCFAFVPS YYYNQYSNTCHSFTYSGCGG NANRFRTIDECNRTCVG

Data sets:
Data typeCount
13C chemical shifts184
15N chemical shifts58
1H chemical shifts332

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1NACI1

Entities:

Entity 1, NACI 57 residues - 6397.088 Da.

1   ARGPROARGPHECYSGLULEUALAPROSER
2   ALAGLYSERCYSPHEALAPHEVALPROSER
3   TYRTYRTYRASNGLNTYRSERASNTHRCYS
4   HISSERPHETHRTYRSERGLYCYSGLYGLY
5   ASNALAASNARGPHEARGTHRILEASPGLU
6   CYSASNARGTHRCYSVALGLY

Samples:

sample_NACI: NACI, [U-13C; U-15N], 1.5 mM

sample_conditions_1: ionic strength: 0.05 M; pH: 3.0; pressure: 1 atm; temperature: 295 K

Experiments:

NameSampleSample stateSample conditions
3D HNCACBsample_NACIisotropicsample_conditions_1
3D CBCA(CO)NHsample_NACIisotropicsample_conditions_1
3D HN(CA)COsample_NACIisotropicsample_conditions_1
3D HCACOsample_NACIisotropicsample_conditions_1
3D HBHA(CO)NHsample_NACIisotropicsample_conditions_1
2D 1H-15N HSQCsample_NACIisotropicsample_conditions_1
3D C(CO)NHsample_NACIisotropicsample_conditions_1
3D HCCH-TOCSYsample_NACIisotropicsample_conditions_1
2D CB(CGCD)HDsample_NACIisotropicsample_conditions_1
2D CB(CGCDCE)HEsample_NACIisotropicsample_conditions_1
3D 1H-15N NOESYsample_NACIisotropicsample_conditions_1
2D 1H-1H NOESYsample_NACIisotropicsample_conditions_1

Software:

CYANA, Guntert, Mumenthaler and Wuthrich - structure solution

SPARKY, Goddard - data analysis

VNMRJ, Varian - processing

OPAL v1.4, Luginbuhl, Guntert, Billeter and Wuthrich - geometry optimization

NMR spectrometers:

  • Varian VNMRS 600 MHz

Related Database Links:

UNP Q5ZPJ7
PDB
EMBL CAE51866 CAE51867
SP Q5ZPJ7
AlphaFold Q5ZPJ7 Q5ZPJ7

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