BMRB Entry 18389

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18389
MolProbity Validation Chart

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Title:
Solution structure, dynamics and binding studies of CtCBM11
Deposition date:
2012-04-11
Original release date:
2013-02-05
Authors:
Viegas, Aldino; Cabrita, Eurico
Citation:

Citation: Viegas, Aldino; Sardinha, Joao; Freire, Filipe; Duarte, Daniel; Carvalho, Ana; Fontes, Carlos M G A; Romao, Maria; Macedo, Anjos; Cabrita, Eurico. "Solution structure, dynamics and binding studies of a family 11 carbohydrate-binding module from Clostridium thermocellum (CtCBM11)."  Biochem. J. 451, 289-300 (2013).
PubMed: 23356867

Assembly members:

Assembly members:
CtCBM11, polymer, 172 residues, 18963.230 Da.
entity_CA, non-polymer, 40.078 Da.

Natural source:

Natural source:   Common Name: Clostridium thermocellum   Taxonomy ID: 1515   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Clostridium thermocellum

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET-21-a

Entity Sequences (FASTA):

Entity Sequences (FASTA):
CtCBM11: MASAVGEKMLDDFEGVLNWG SYSGEGAKVSTKIVSGKTGN GMEVSYTGTTDGYWGTVYSL PDGDWSKWLKISFDIKSVDG SANEIRFMIAEKSINGVGDG EHWVYSITPDSSWKTIEIPF SSFRRRLDYQPPGQDMSGTL DLDNIDSIHFMYANNKSGKF VVDNIKLIGALE

Data sets:
Data typeCount
13C chemical shifts619
15N chemical shifts173
1H chemical shifts998
heteronuclear NOE values149
order parameters149
T1 relaxation values149
T2 relaxation values149

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1CtCBM111
2CALCIUM ION_12
3CALCIUM ION_22

Entities:

Entity 1, CtCBM11 172 residues - 18963.230 Da.

1   METALASERALAVALGLYGLULYSMETLEU
2   ASPASPPHEGLUGLYVALLEUASNTRPGLY
3   SERTYRSERGLYGLUGLYALALYSVALSER
4   THRLYSILEVALSERGLYLYSTHRGLYASN
5   GLYMETGLUVALSERTYRTHRGLYTHRTHR
6   ASPGLYTYRTRPGLYTHRVALTYRSERLEU
7   PROASPGLYASPTRPSERLYSTRPLEULYS
8   ILESERPHEASPILELYSSERVALASPGLY
9   SERALAASNGLUILEARGPHEMETILEALA
10   GLULYSSERILEASNGLYVALGLYASPGLY
11   GLUHISTRPVALTYRSERILETHRPROASP
12   SERSERTRPLYSTHRILEGLUILEPROPHE
13   SERSERPHEARGARGARGLEUASPTYRGLN
14   PROPROGLYGLNASPMETSERGLYTHRLEU
15   ASPLEUASPASNILEASPSERILEHISPHE
16   METTYRALAASNASNLYSSERGLYLYSPHE
17   VALVALASPASNILELYSLEUILEGLYALA
18   LEUGLU

Entity 2, CALCIUM ION_1 - Ca - 40.078 Da.

1   CA

Samples:

sample_1: CtCBM11, [U-13C; U-15N], 1 mM; potassium phosphate 0.75 mM

sample_conditions_1: ionic strength: 0.75 mM; pH: 7.5; pressure: 1 atm; temperature: 323 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-13C HSQCsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HCCH-TOCSYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aromaticsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1

Software:

CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution

AMBER v9.0, Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman - refinement

TOPSPIN v2.1, Bruker Biospin - collection

NMR spectrometers:

  • Bruker Avance 600 MHz

Related Database Links:

BMRB 18388
PDB
EMBL CCF82162 CDG36137
GB AAA23225 ABN52701 ADU75267 AFN85449 AFN85452
REF WP_003517826 WP_011838089
SP P16218
AlphaFold P16218

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