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BMRB Entry 18694

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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR18694
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Title: Allosteric communication in the KIX domain proceeds through dynamic re-packing of the hydrophobic core   PubMed: 23651431

Deposition date: 2012-08-31 Original release date: 2013-06-04

Authors: Bruschweiler, Sven; Schanda, Paul; Konrat, Robert; Tollinger, Martin

Citation: Bruschweiler, Sven; Konrat, Robert; Tollinger, Martin. "Allosteric Communication in the KIX Domain Proceeds through Dynamic Repacking of the Hydrophobic Core."  ACS Chem. Biol. 8, 1600-1610 (2013).

Assembly members:
KIX_1, polymer, 87 residues, 10353.954 Da.
KIX_2, polymer, 19 residues, 2061.352 Da.

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

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

Entity Sequences (FASTA):
KIX_1: GVRKGWHEHVTQDLRSHLVH KLVQAIFPTPDPAALKDRRM ENLVAYAKKVEGDMYESANS RDEYYHLLAEKIYKIQKELE EKRRSRL
KIX_2: DAGNILPSDIMDFVLKNTP

Data sets:
Data typeCount
13C chemical shifts437
15N chemical shifts108
1H chemical shifts675

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1KIX domain complex,11
2KIX domain complex, 22

Entities:

Entity 1, KIX domain complex,1 87 residues - 10353.954 Da.

1   GLYVALARGLYSGLYTRPHISGLUHISVAL
2   THRGLNASPLEUARGSERHISLEUVALHIS
3   LYSLEUVALGLNALAILEPHEPROTHRPRO
4   ASPPROALAALALEULYSASPARGARGMET
5   GLUASNLEUVALALATYRALALYSLYSVAL
6   GLUGLYASPMETTYRGLUSERALAASNSER
7   ARGASPGLUTYRTYRHISLEULEUALAGLU
8   LYSILETYRLYSILEGLNLYSGLULEUGLU
9   GLULYSARGARGSERARGLEU

Entity 2, KIX domain complex, 2 19 residues - 2061.352 Da.

1   ASPALAGLYASNILELEUPROSERASPILE
2   METASPPHEVALLEULYSASNTHRPRO

Samples:

sample_1: KIX_1, [U-100% 13C; U-100% 15N], 1 mM; KIX_2, [U-100% 13C; U-100% 15N], 2 mM; sodium chloride 25 mM; potassium phosphate 50 mM; sodium azide 1 mM; H2O 90%; D2O 10%

sample_conditions_1: pH: 5.8; pressure: 1 atm; temperature: 300 K

Experiments:

NameSampleSample stateSample conditions
3D 1H-13C NOESYsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-15N TOCSYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1

Software:

ARIA v2.3.1, Linge, O, . - structure solution

CNS v1.2, Brunger, Adams, Clore, Gros, Nilges and Read - structure solution

NMR spectrometers:

  • Varian INOVA 800 MHz
  • Varian INOVA 500 MHz

Related Database Links:

BMRB 16851 18314 18315 18695 18695
PDB
DBJ BAE06125 BAG65526 BAI45616 BAD92745
GB AAB28651 AAC08447 AAC51331 AAC51770 AAH72594 AAA58669 AAA62593 AAQ63624 ABM46715 ABM54290
PRF 1923401A
REF NP_001020603 NP_001073315 NP_001157494 NP_001247644 NP_004371 NP_001074518 NP_001184033 NP_005924 XP_001093874 XP_002188579
SP P45481 Q6JHU9 Q92793 P55200 Q03164
TPG DAA15549 DAA22311
EMBL CAA93625
PIR A48205

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