BMRB Entry 16822
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16822
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Title: Solution structure of Bacillus anthracis dihydrofolate reductase PubMed: 19323450
Deposition date: 2010-04-01 Original release date: 2010-04-29
Authors: deshmukh, lalit; vinogradova, olga; beierlein, jennifer; frey, kathleen; anderson, amy
Citation: Beierlein, Jennifer; Deshmukh, Lalit; Frey, Kathleen; Vinogradova, Olga; Anderson, Amy. "The solution structure of Bacillus anthracis dihydrofolate reductase yields insight into the analysis of structure-activity relationships for novel inhibitors." Biochemistry 48, 4100-4108 (2009).
Assembly members:
DHFR, polymer, 162 residues, 19149.008 Da.
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, non-polymer, 743.405 Da.
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine, non-polymer, 312.366 Da.
Natural source: Common Name: anthrax bacteria Taxonomy ID: 1392 Superkingdom: Bacteria Kingdom: not available Genus/species: Bacillus anthracis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
DHFR: MIVSFMVAMDENRVIGKDNN
LPWRLPSELQYVKKTTMGHP
LIMGRKNYEAIGRPLPGRRN
IIVTRNEGYHVEGCEVAHSV
EEVFELCKNEEEIFIFGGAQ
IYDLFLPYVDKLYITKIHHA
FEGDTFFPEMDMTNWKEVFV
EKGLTDEKNPYTYYYHVYEK
QQ
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 581 |
| 15N chemical shifts | 149 |
| 1H chemical shifts | 638 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | DHFR | 1 |
| 2 | NAP | 2 |
| 3 | N22 | 3 |
Entities:
Entity 1, DHFR 162 residues - 19149.008 Da.
| 1 | MET | ILE | VAL | SER | PHE | MET | VAL | ALA | MET | ASP | ||||
| 2 | GLU | ASN | ARG | VAL | ILE | GLY | LYS | ASP | ASN | ASN | ||||
| 3 | LEU | PRO | TRP | ARG | LEU | PRO | SER | GLU | LEU | GLN | ||||
| 4 | TYR | VAL | LYS | LYS | THR | THR | MET | GLY | HIS | PRO | ||||
| 5 | LEU | ILE | MET | GLY | ARG | LYS | ASN | TYR | GLU | ALA | ||||
| 6 | ILE | GLY | ARG | PRO | LEU | PRO | GLY | ARG | ARG | ASN | ||||
| 7 | ILE | ILE | VAL | THR | ARG | ASN | GLU | GLY | TYR | HIS | ||||
| 8 | VAL | GLU | GLY | CYS | GLU | VAL | ALA | HIS | SER | VAL | ||||
| 9 | GLU | GLU | VAL | PHE | GLU | LEU | CYS | LYS | ASN | GLU | ||||
| 10 | GLU | GLU | ILE | PHE | ILE | PHE | GLY | GLY | ALA | GLN | ||||
| 11 | ILE | TYR | ASP | LEU | PHE | LEU | PRO | TYR | VAL | ASP | ||||
| 12 | LYS | LEU | TYR | ILE | THR | LYS | ILE | HIS | HIS | ALA | ||||
| 13 | PHE | GLU | GLY | ASP | THR | PHE | PHE | PRO | GLU | MET | ||||
| 14 | ASP | MET | THR | ASN | TRP | LYS | GLU | VAL | PHE | VAL | ||||
| 15 | GLU | LYS | GLY | LEU | THR | ASP | GLU | LYS | ASN | PRO | ||||
| 16 | TYR | THR | TYR | TYR | TYR | HIS | VAL | TYR | GLU | LYS | ||||
| 17 | GLN | GLN |
Entity 2, NAP - C21 H28 N7 O17 P3 - 743.405 Da.
| 1 | NAP |
Entity 3, N22 - C17 H20 N4 O2 - 312.366 Da.
| 1 | N22 |
Samples:
sample_1: DHFR, [U-100% 13C; U-100% 15N], 1 mM; UCP120B 2 mM; NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE 2 mM; EDTA 0.5 mM; DTT 10 mM; potassium chloride 50 mM; TES 20 mM; H2O 95%; D2O 5%
sample_conditions_1: pH: 7; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCACB | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCA | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCO | sample_1 | isotropic | sample_conditions_1 |
| 3D HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D C(CO)NH | 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:
X-PLOR NIH v2.20, Schwieters, Kuszewski, Tjandra and Clore - structure solution
CYANA v2.1, Guntert, Mumenthaler and Wuthrich - structure solution
NMR spectrometers:
- Varian INOVA 500 MHz
- Varian INOVA 600 MHz
Related Database Links:
| PDB | |
| DBJ | BAL17957 BAR77036 BAR84614 GAE38630 GAE97667 |
| EMBL | CCW07550 CDN35653 CGF82795 CGG65241 CIZ56348 |
| GB | AAP09158 AAP26114 AAS41186 AAT31357 AAT40581 |
| REF | NP_831957 NP_844628 WP_000637196 WP_000637197 WP_000637198 |
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts