BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 18695

Title: Allosteric communication in the KIX domain proceeds through dynamic re-packing of the hydrophobic core   PubMed: 23651431

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.
KIX_3, polymer, 34 residues, 3944.323 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
KIX_3: DSVTDSQKRREILSRRPXYR KILNDLSSDAPGVP

Data sets:
Data typeCount
13C chemical shifts323
15N chemical shifts92
1H chemical shifts558

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1KIX domain complex (3), 11
2KIX domain complex (3), 22
3KIX domain complex (3), 33

Entities:

Entity 1, KIX domain complex (3), 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 (3), 2 19 residues - 2061.352 Da.

1   ASPALAGLYASNILELEUPROSERASPILE
2   METASPPHEVALLEULYSASNTHRPRO

Entity 3, KIX domain complex (3), 3 34 residues - 3944.323 Da.

1   ASPSERVALTHRASPSERGLNLYSARGARG
2   GLUILELEUSERARGARGPROSEPTYRARG
3   LYSILELEUASNASPLEUSERSERASPALA
4   PROGLYVALPRO

Samples:

sample_1: KIX_1, [U-100% 13C; U-100% 15N], 1 mM; KIX_2 2 mM; KIX_3, [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
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
3D CBCA(CO)NHsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D 1H-13C NOESYsample_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 18694 18694 6784 6788
PDB
DBJ BAE06125 BAG65526 BAI45616 BAD92745 BAA36482 BAC32173 BAC32174 BAG11405 BAG35615
GB AAB28651 AAC08447 AAC51331 AAC51770 AAH72594 AAA58669 AAA62593 AAQ63624 ABM46715 ABM54290 AAA35715 AAA35716 AAA35717 AAA37456 AAB20597
PRF 1923401A 1504306A
REF NP_001020603 NP_001073315 NP_001157494 NP_001247644 NP_004371 NP_001074518 NP_001184033 NP_005924 XP_001093874 XP_002188579 NP_001017818 NP_001032815 NP_001041721 NP_001093399 NP_001153276
SP P45481 Q6JHU9 Q92793 P55200 Q03164 P15337 P16220 P27925 Q01147
TPG DAA15549 DAA22311 DAA32469
EMBL CAA93625 CAA32890 CAA39151 CAA40347 CAA42620 CAA47953
PIR A48205 A40120