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Biological Magnetic Resonance Data Bank


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BMRB Entry 18508

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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/BMR18508
MolProbity Validation Chart

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Title: Solution NMR structure of the beta2 carbohydrate module of AMP-activated protein kinase bound to glucosyl-cyclodextrin   PubMed: 22339867

Deposition date: 2012-06-08 Original release date: 2012-08-23

Authors: Gooley, Paul; Koay, Ann; Stapleton, David

Citation: Bieri, Michael; Mobbs, Jesse; Koay, Ann; Louey, Gavin; Mok, Yee-Foong; Hatters, Danny; Park, Jong-Tae; Park, Kwan-Hwa; Neumann, Dietbert; Stapleton, David; Gooley, Paul. "AMP-activated protein kinase beta-subunit requires internal motion for optimal carbohydrate binding."  Biophys. J. 102, 305-314 (2012).

Assembly members:
entity, polymer, 105 residues, 11826.329 Da.

Natural source:   Common Name: Rat   Taxonomy ID: 10116   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Rattus norvegicus

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli

Entity Sequences (FASTA):
entity: GAMGIRNSDSVKPTQQARPT VIRWSEGGKEVFISGSFNNW STKIPLIKSHNDFVAILDLP EGEHQYKFFVDGQWVHDPSE PVVTSQLGTINNLIHVKKSD FEVFD

Data sets:
Data typeCount
13C chemical shifts395
15N chemical shifts106
1H chemical shifts698

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1beta2 carbohydrate module of AMP-activated protein kinase1

Entities:

Entity 1, beta2 carbohydrate module of AMP-activated protein kinase 105 residues - 11826.329 Da.

1   GLYALAMETGLYILEARGASNSERASPSER
2   VALLYSPROTHRGLNGLNALAARGPROTHR
3   VALILEARGTRPSERGLUGLYGLYLYSGLU
4   VALPHEILESERGLYSERPHEASNASNTRP
5   SERTHRLYSILEPROLEUILELYSSERHIS
6   ASNASPPHEVALALAILELEUASPLEUPRO
7   GLUGLYGLUHISGLNTYRLYSPHEPHEVAL
8   ASPGLYGLNTRPVALHISASPPROSERGLU
9   PROVALVALTHRSERGLNLEUGLYTHRILE
10   ASNASNLEUILEHISVALLYSLYSSERASP
11   PHEGLUVALPHEASP

Samples:

sample_1: entity, [U-98% 15N], 0.7 ± 0.1 mM; sodium phosphate 50 mM; glucosyl-cyclodextrin 2.5 ± 0.1 mM; sodium azide 0.02%; H2O 90%; D2O 10%

sample_2: entity, [U-98% 13C; U-98% 15N], 0.7 ± 0.1 mM; sodium phosphate 50 mM; glucosyl-cyclodextrin 2.5 ± 0.1 mM; sodium azide 0.02%; H2O 90%; D2O 10%

sample_3: entity 0.7 ± 0.1 mM; sodium phosphate 50 mM; glucosyl-cyclodextrin 2.5 ± 0.1 mM; sodium azide 0.02%; D2O 100%

sample_4: entity, [U-98% 13C; U-98% 15N], 0.7 ± 0.1 mM; sodium phosphate 50 mM; glucosyl-cyclodextrin 2.5 ± 0.1 mM; sodium azide 0.02%; D2O 100%

sample_conditions_1: ionic strength: 0.05 M; pH: 6.9; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D CBCA(CO)NHsample_2isotropicsample_conditions_1
3D HNCACBsample_2isotropicsample_conditions_1
3D HNCOsample_2isotropicsample_conditions_1
3D HBHA(CO)NHsample_2isotropicsample_conditions_1
3D H(CCO)NHsample_2isotropicsample_conditions_1
3D C(CO)NHsample_2isotropicsample_conditions_1
3D HCCH-TOCSYsample_4isotropicsample_conditions_1
2D 1H-1H TOCSYsample_3isotropicsample_conditions_1
2D 1H-1H NOESYsample_3isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESY aliphaticsample_4isotropicsample_conditions_1
3D HNHAsample_1isotropicsample_conditions_1
3D HNHBsample_1isotropicsample_conditions_1
3D HACAHB-COSYsample_4isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D13C,15N-filtered,edited NOESYsample_4isotropicsample_conditions_1

Software:

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

SPARKY, Goddard - chemical shift assignment, peak picking

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TALOS, Cornilescu, Delaglio and Bax - data analysis

NMR spectrometers:

  • Bruker Avance 800 MHz
  • Bruker Avance 600 MHz

Related Database Links:

BMRB 18507
PDB
DBJ BAE90075 BAF85509
EMBL CAA12030 CAH72644 CAH90491
GB AAF01293 AAH53610 AAH60228 AAH78821 AAM74153
REF NP_001075383 NP_001125257 NP_001179257 NP_001230612 NP_005390
SP O43741 Q6PAM0 Q9QZH4
TPG DAA31622

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