BMRB Entry 6507
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR6507
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Title: Complex structure of PCAF bromodomain with small chemical ligand NP2 PubMed: 15724976
Deposition date: 2005-02-17 Original release date: 2005-08-19
Authors: Zeng, L.; Li, J.; Muller, M.; Yan, S.; Mujtaba, S.; Pan, C.; Wang, Z.; Zhou, M.
Citation: Zeng, L.; Li, J.; Muller, M.; Yan, S.; Mujtaba, S.; Pan, C.; Wang, Z.; Zhou, M.. "Selective small molecules blocking HIV-1 Tat and coactivator PCAF association." J. Am. Chem. Soc. 127, 2376-2377 (2005).
Assembly members:
Histone acetylatransferase PCAF (E.C.2.3.1.48), polymer, 118 residues, Formula weight is not available
CA, non-polymer, 40.078 Da.
NPP, non-polymer, 395.433 Da.
Natural source: Common Name: Human Taxonomy ID: 9606 Superkingdom: Eukaryota Kingdom: Metazoa Genus/species: Homo sapiens
Experimental source: Production method: recombinant technology
Entity Sequences (FASTA):
Histone acetylatransferase PCAF (E.C.2.3.1.48): GSHMSKEPRDPDQLYSTLKS
ILQQVKSHQSAWPFMEPVKR
TEAPGYYEVIRFPMDLKTMS
ERLKNRYYVSKKLFMADLQR
VFTNCKEYNPPESEYYKCAN
ILEKFFFSKIKEAGLIDK
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 404 |
| 15N chemical shifts | 107 |
| 1H chemical shifts | 757 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | Histone acetylatransferase | 1 |
| 2 | CALCIUM (II) ION | 2 |
| 3 | NPP | 3 |
Entities:
Entity 1, Histone acetylatransferase 118 residues - Formula weight is not available
| 1 | GLY | SER | HIS | MET | SER | LYS | GLU | PRO | ARG | ASP | ||||
| 2 | PRO | ASP | GLN | LEU | TYR | SER | THR | LEU | LYS | SER | ||||
| 3 | ILE | LEU | GLN | GLN | VAL | LYS | SER | HIS | GLN | SER | ||||
| 4 | ALA | TRP | PRO | PHE | MET | GLU | PRO | VAL | LYS | ARG | ||||
| 5 | THR | GLU | ALA | PRO | GLY | TYR | TYR | GLU | VAL | ILE | ||||
| 6 | ARG | PHE | PRO | MET | ASP | LEU | LYS | THR | MET | SER | ||||
| 7 | GLU | ARG | LEU | LYS | ASN | ARG | TYR | TYR | VAL | SER | ||||
| 8 | LYS | LYS | LEU | PHE | MET | ALA | ASP | LEU | GLN | ARG | ||||
| 9 | VAL | PHE | THR | ASN | CYS | LYS | GLU | TYR | ASN | PRO | ||||
| 10 | PRO | GLU | SER | GLU | TYR | TYR | LYS | CYS | ALA | ASN | ||||
| 11 | ILE | LEU | GLU | LYS | PHE | PHE | PHE | SER | LYS | ILE | ||||
| 12 | LYS | GLU | ALA | GLY | LEU | ILE | ASP | LYS |
Entity 2, CALCIUM (II) ION - Ca - 40.078 Da.
| 1 | CA |
Entity 3, NPP - C17 H27 N6 O5 - 395.433 Da.
| 1 | NPP |
Samples:
sample_1: Histone acetylatransferase PCAF (E.C.2.3.1.48) 0.5 mM; phosphate buffer 100 mM; DTT 5 mM; D2O 10%
sample_cond_1: pH: 6.5; temperature: 303 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 15N-separated NOESY | sample_1 | not available | sample_cond_1 |
| 3D 13C-separated NOESY | sample_1 | not available | sample_cond_1 |
| 3D 13C SEPARATED FILTERED NOESY | sample_1 | not available | sample_cond_1 |
| 2D TOCSY | sample_1 | not available | sample_cond_1 |
Software:
X-PLOR v3.851 - refinement
ARIA v2.0 - refinement
NMR spectrometers:
- Bruker DRX 600 MHz
Related Database Links:
| BMRB | 4312 6508 |
| PDB | |
| DBJ | BAI45566 |
| GB | AAH60823 AAH70075 EAW64305 EHH16790 EHH51702 |
| REF | NP_003875 XP_001086807 XP_002814059 XP_003257301 XP_003480051 |
| SP | Q92831 |
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