BMRB Entry 27277

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR27277
MolProbity Validation Chart

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Title:
1H, 13C and 15N chemical shift assignments for carbohydrate binding module 14 (CBM14)
Deposition date:
2017-10-10
Original release date:
2020-01-08
Authors:
Madland, Eva; Aachmann, Finn
Citation:

Citation: Madland, Eva; Crasson, Oscar; Vandevenne, Marylene; Sorlie, Morten; Aachmann, Finn. "NMR and Fluorescence Spectroscopies Reveal the Preorganized Binding Site in Family 14 Carbohydrate-Binding Module from Human Chitotriosidase"  ACS Omega 4, 21975-21984 (2019).
PubMed: 31891077

Assembly members:

Assembly members:
CBM14, polymer, 57 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET26b(+)-ASBlaP-Thb-CBM14-Thb

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CBM14: GSPTFCQGKADGLYPNPRER SSFYSCAAGRLFQQSCPTGL VFSNSCKCCTWNGLVPR

Data sets:
Data typeCount
13C chemical shifts187
15N chemical shifts50
1H chemical shifts317

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1CBM141

Entities:

Entity 1, CBM14 57 residues - Formula weight is not available

1   GLYSERPROTHRPHECYSGLNGLYLYSALA
2   ASPGLYLEUTYRPROASNPROARGGLUARG
3   SERSERPHETYRSERCYSALAALAGLYARG
4   LEUPHEGLNGLNSERCYSPROTHRGLYLEU
5   VALPHESERASNSERCYSLYSCYSCYSTHR
6   TRPASNGLYLEUVALPROARG

Samples:

15N_sample: CBM14, [U-98% 15N], 0.15 mM; sodium phosphate 50 mM

13C_15N_sample: CBM14, [U-98% 13C; U-98% 15N], 0.15 mM; sodium phosphate 50 mM

D2O_sample: CBM14 0.15 mM; sodium phosphate 50 mM

sample_conditions_1: ionic strength: 0.11 M; pH: 5.5; pressure: 1 atm; temperature: 298.1 K

sample_conditions_2: ionic strength: 0.11 M; pH: 5.5; pressure: 1 atm; temperature: 298.1 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC15N_sampleisotropicsample_conditions_1
2D 1H-13C HSQC aliphatic13C_15N_sampleisotropicsample_conditions_1
3D HNCA13C_15N_sampleisotropicsample_conditions_1
3D HNCO13C_15N_sampleisotropicsample_conditions_1
3D CBCA(CO)NH13C_15N_sampleisotropicsample_conditions_1
3D HNCACB13C_15N_sampleisotropicsample_conditions_1
3D HN(CO)CA13C_15N_sampleisotropicsample_conditions_1
3D HCCH-TOCSY13C_15N_sampleisotropicsample_conditions_1
3D H(CCO)NH13C_15N_sampleisotropicsample_conditions_1
3D 1H-15N NOESY13C_15N_sampleisotropicsample_conditions_1
3D 1H-15N TOCSY15N_sampleisotropicsample_conditions_1
3D 1H-13C NOESY aliphatic13C_15N_sampleisotropicsample_conditions_1
2D 1H-1H NOESYD2O_sampleisotropicsample_conditions_2
2D 1H-1H COSYD2O_sampleisotropicsample_conditions_2
2D 1H-1H TOCSYD2O_sampleisotropicsample_conditions_2

Software:

TOPSPIN v3.5, Bruker Biospin - collection

CARA v1.5, Keller and Wuthrich - chemical shift assignment

XEASY, Bartels et al. - chemical shift assignment

CYANA v3.97, Guntert, Mumenthaler and Wuthrich - structure solution

YASARA, YASARA - geometry optimization

NMR spectrometers:

  • Bruker Avance 800 MHz

Related Database Links:

UNP Q13231.1
AlphaFold Q9UDJ8

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