BMRB Entry 19315
Click here to enlarge.
PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, LACS, SPARTA
BMRB Entry DOI: doi:10.13018/BMR19315
MolProbity Validation Chart
NMR-STAR file interactive viewer.
NMR-STAR v3 text file.
NMR-STAR v2.1 text file (deprecated)
XML gzip file.
RDF gzip file.
All files associated with the entry
Title: Solution Structure of the Catalytic Domain of HHARI PubMed: 24058416
Deposition date: 2013-07-09 Original release date: 2013-11-11
Authors: Mercier, Pascal; Spratt, Donald; Shaw, Gary
Citation: Spratt, Donald; Mercier, Pascal; Gary, Shaw. "Structure of the HHARI catalytic domain shows glimpses of a HECT E3 ligase" PLoS ONE 8, e74047-e74047 (2013).
Assembly members:
entity_1, polymer, 74 residues, 8439.303 Da.
entity_ZN, non-polymer, 65.409 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Bacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
entity_1: GSKKCDDDSETSNWIAANTK
ECPKCHVTIEKDGGSNHMVC
RNQNCKAEFCWVCLGPWEPH
GSAWYNCNRYNEDD
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 222 |
| 15N chemical shifts | 87 |
| 1H chemical shifts | 420 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | HHARI Catalytic Domain | 1 |
| 2 | ZINC ION_1 | 2 |
| 3 | ZINC ION_2 | 2 |
Entities:
Entity 1, HHARI Catalytic Domain 74 residues - 8439.303 Da.
Residues 323-324 (N-terminal "GS") results from cloning and remains in the intact protein after TEV cleavage.
| 1 | GLY | SER | LYS | LYS | CYS | ASP | ASP | ASP | SER | GLU | ||||
| 2 | THR | SER | ASN | TRP | ILE | ALA | ALA | ASN | THR | LYS | ||||
| 3 | GLU | CYS | PRO | LYS | CYS | HIS | VAL | THR | ILE | GLU | ||||
| 4 | LYS | ASP | GLY | GLY | SER | ASN | HIS | MET | VAL | CYS | ||||
| 5 | ARG | ASN | GLN | ASN | CYS | LYS | ALA | GLU | PHE | CYS | ||||
| 6 | TRP | VAL | CYS | LEU | GLY | PRO | TRP | GLU | PRO | HIS | ||||
| 7 | GLY | SER | ALA | TRP | TYR | ASN | CYS | ASN | ARG | TYR | ||||
| 8 | ASN | GLU | ASP | ASP |
Entity 2, ZINC ION_1 - Zn - 65.409 Da.
| 1 | ZN |
Samples:
sample_1: MES 20 mM; sodium chloride 120 mM; DTT 5 mM; entity_1, [U-98% 15N], 2.3 mM
sample_2: MES 20 mM; sodium chloride 120 mM; DTT 5 mM; entity_1, [U-98% 13C; U-98% 15N], 2.3 mM
sample_conditions_1: ionic strength: 0.120 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 |
| 2D 1H-13C HSQC aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC aromatic | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aromatic | sample_2 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY aliphatic | sample_2 | isotropic | sample_conditions_1 |
| 2D (HB)CB(CGCD)HD | sample_2 | isotropic | sample_conditions_1 |
| 2D (HB)CB(CGCDCE)HE | sample_2 | isotropic | sample_conditions_1 |
| 2D HCN | sample_2 | isotropic | sample_conditions_1 |
Software:
VNMRJ vVarian VnmrJ 2.2D, Varian - collection
NMRPipe v2013.021.23.09, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRDraw vVer 7.9 Rev 2013.021.23.09, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing
NMRView v9.0.0beta76, Johnson, One Moon Scientific - chemical shift assignment, data analysis, peak picking
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
X-PLOR NIH v2.33, Schwieters, Kuszewski, Tjandra and Clore - refinement
Procheck v3.5.4, Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho - refinement
NMR spectrometers:
- Varian INOVA 600 MHz
Related Database Links:
| PDB | |
| DBJ | BAD92669 BAG35590 |
| EMBL | CAA08817 CAA10274 CAB45870 CAF98343 CAH65069 |
| GB | AAD28088 AAH38034 AAH51877 AAH57523 AAH57680 |
| REF | NP_001013126 NP_001025558 NP_001075183 NP_001089823 NP_001116952 |
| SP | A2VEA3 B1H1E4 Q32NS4 Q6NW85 Q6PFJ9 |
| TPG | DAA25726 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts