BMRB Entry 25171
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR25171
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Title: Solution structure of MLL-IBD complex PubMed: 25305204
Deposition date: 2016-09-28 Original release date: 2014-12-01
Authors: Cierpicki, Tomasz; Pollock, Jonathan; Murai, Marcelo
Citation: Cierpicki, Tomasz; Pollock, Jonathan; Murai, Marcelo. "The same site on LEDGF IBD domain represents therapeutic target for MLL leukemia and HIV" Blood 124, 3730-3737 (2014).
Assembly members:
entity_1, polymer, 50 residues, Formula weight is not available
entity_2, polymer, 114 residues, Formula weight is not available
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):
entity_1: GPAMAPGFDAALQVSAAIGT
NLRRFRAVFGESGGGGGSGE
DEQFLGFGSD
entity_2: EEVRVRGSVKKVEKKRETSM
DSRLQRIHAEIKNSLKIDNL
DVNRCIEALDELASLQVTMQ
QAQKHTEMITTLKKIRRFKV
SQVIMEKSTMLYNKFKNMFL
VGEGDSVITQVLNK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 533 |
| 15N chemical shifts | 148 |
| 1H chemical shifts | 744 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | entity_1 | 1 |
| 2 | entity_2 | 2 |
Entities:
Entity 1, entity_1 50 residues - Formula weight is not available
| 1 | GLY | PRO | ALA | MET | ALA | PRO | GLY | PHE | ASP | ALA | |
| 2 | ALA | LEU | GLN | VAL | SER | ALA | ALA | ILE | GLY | THR | |
| 3 | ASN | LEU | ARG | ARG | PHE | ARG | ALA | VAL | PHE | GLY | |
| 4 | GLU | SER | GLY | GLY | GLY | GLY | GLY | SER | GLY | GLU | |
| 5 | ASP | GLU | GLN | PHE | LEU | GLY | PHE | GLY | SER | ASP |
Entity 2, entity_2 114 residues - Formula weight is not available
| 1 | GLU | GLU | VAL | ARG | VAL | ARG | GLY | SER | VAL | LYS | ||||
| 2 | LYS | VAL | GLU | LYS | LYS | ARG | GLU | THR | SER | MET | ||||
| 3 | ASP | SER | ARG | LEU | GLN | ARG | ILE | HIS | ALA | GLU | ||||
| 4 | ILE | LYS | ASN | SER | LEU | LYS | ILE | ASP | ASN | LEU | ||||
| 5 | ASP | VAL | ASN | ARG | CYS | ILE | GLU | ALA | LEU | ASP | ||||
| 6 | GLU | LEU | ALA | SER | LEU | GLN | VAL | THR | MET | GLN | ||||
| 7 | GLN | ALA | GLN | LYS | HIS | THR | GLU | MET | ILE | THR | ||||
| 8 | THR | LEU | LYS | LYS | ILE | ARG | ARG | PHE | LYS | VAL | ||||
| 9 | SER | GLN | VAL | ILE | MET | GLU | LYS | SER | THR | MET | ||||
| 10 | LEU | TYR | ASN | LYS | PHE | LYS | ASN | MET | PHE | LEU | ||||
| 11 | VAL | GLY | GLU | GLY | ASP | SER | VAL | ILE | THR | GLN | ||||
| 12 | VAL | LEU | ASN | LYS |
Samples:
sample_1: entity_1 0.34 mM; entity_2 0.34 mM; potassium phosphate 50 mM; sodium chloride 50 mM
sample_conditions_1: ionic strength: 0.05 M; pH: 6.5; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
Software:
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
SPARKY, Goddard - chemical shift assignment, data analysis, peak picking
NMR spectrometers:
- Bruker Avance 600 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts