BMRB Entry 18695
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR18695
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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.
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
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 323 |
| 15N chemical shifts | 92 |
| 1H chemical shifts | 558 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | KIX domain complex (3), 1 | 1 |
| 2 | KIX domain complex (3), 2 | 2 |
| 3 | KIX domain complex (3), 3 | 3 |
Entities:
Entity 1, KIX domain complex (3), 1 87 residues - 10353.954 Da.
| 1 | GLY | VAL | ARG | LYS | GLY | TRP | HIS | GLU | HIS | VAL | ||||
| 2 | THR | GLN | ASP | LEU | ARG | SER | HIS | LEU | VAL | HIS | ||||
| 3 | LYS | LEU | VAL | GLN | ALA | ILE | PHE | PRO | THR | PRO | ||||
| 4 | ASP | PRO | ALA | ALA | LEU | LYS | ASP | ARG | ARG | MET | ||||
| 5 | GLU | ASN | LEU | VAL | ALA | TYR | ALA | LYS | LYS | VAL | ||||
| 6 | GLU | GLY | ASP | MET | TYR | GLU | SER | ALA | ASN | SER | ||||
| 7 | ARG | ASP | GLU | TYR | TYR | HIS | LEU | LEU | ALA | GLU | ||||
| 8 | LYS | ILE | TYR | LYS | ILE | GLN | LYS | GLU | LEU | GLU | ||||
| 9 | GLU | LYS | ARG | ARG | SER | ARG | LEU |
Entity 2, KIX domain complex (3), 2 19 residues - 2061.352 Da.
| 1 | ASP | ALA | GLY | ASN | ILE | LEU | PRO | SER | ASP | ILE | ||||
| 2 | MET | ASP | PHE | VAL | LEU | LYS | ASN | THR | PRO |
Entity 3, KIX domain complex (3), 3 34 residues - 3944.323 Da.
| 1 | ASP | SER | VAL | THR | ASP | SER | GLN | LYS | ARG | ARG | ||||
| 2 | GLU | ILE | LEU | SER | ARG | ARG | PRO | SEP | TYR | ARG | ||||
| 3 | LYS | ILE | LEU | ASN | ASP | LEU | SER | SER | ASP | ALA | ||||
| 4 | PRO | GLY | VAL | PRO |
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:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_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 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts