BMRB Entry 16916
Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR16916
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Title: Backbone 1H,13C, and 15N assignments of Streptococcus pneumoniae mevalonate diphosphate decarboxylase (spMDD) in complex with mevalonate 5-diphosphate (DPM) and AMPPCP PubMed: 20737255
Deposition date: 2010-05-08 Original release date: 2010-09-08
Authors: Reuther, Guido; Harris, Richard; Girvin, Mark; Leyh, Thomas
Citation: Reuther, Guido; Harris, Richard; Girvin, Mark; Leyh, Thomas. "Backbone (1)H, (13)C, (15)N NMR assignments of the unliganded and substrate ternary complex forms of mevalonate diphosphate decarboxylase from Streptococcus pneumoniae." Biomol. NMR Assignments 5, 11-14 (2011).
Assembly members:
mevalonate_diphosphate_decarboxylase, polymer, 317 residues, Formula weight is not available
m-5-dip, non-polymer, Formula weight is not available
PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, non-polymer, 505.208 Da.
MG, non-polymer, 24.305 Da.
Natural source: Common Name: E. coli Taxonomy ID: 562 Superkingdom: Eubacteria Kingdom: not available Genus/species: Escherichia coli
Experimental source: Production method: purified from the natural source Host organism: Escherichia coli
Entity Sequences (FASTA):
mevalonate_diphosphate_decarboxylase: MDREPVTVRSYANIAIIKYW
GKKKEKEMVPATSSISLTLE
NMYTETTLSPLPANVTADEF
YINGQLQNEVEHAKMSKIID
RYRPAGEGFVRIDTQNNMPT
AAGLSSSSSGLSALVKACNA
YFKLGLDRSQLAQEAKFASG
SSSRSFYGPLGAWDKDSGEI
YPVETDLKLAMINLVLEDKK
KPISSRDGMKLCVETSTTFD
DWVRQSEKDYQDMLIYLKEN
DFAKIGELTEKNALAMHATT
KTASPAFSYLTDASYEAMDF
VRQLREKGEACYFTMDAGPN
VKVFCQEKDLEHLSEIFGQR
YRLIVSKTKDLSQDDCC
- assigned_chemical_shifts
| Data type | Count |
| 13C chemical shifts | 855 |
| 15N chemical shifts | 280 |
| 1H chemical shifts | 280 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | spMDD | 1 |
| 2 | mevalonate 5-diphosphate | 2 |
| 3 | adenosine 5'-[beta,gamma-methylene]triphosphate | 3 |
| 4 | magnesium ion | 4 |
Entities:
Entity 1, spMDD 317 residues - Formula weight is not available
| 1 | MET | ASP | ARG | GLU | PRO | VAL | THR | VAL | ARG | SER | ||||
| 2 | TYR | ALA | ASN | ILE | ALA | ILE | ILE | LYS | TYR | TRP | ||||
| 3 | GLY | LYS | LYS | LYS | GLU | LYS | GLU | MET | VAL | PRO | ||||
| 4 | ALA | THR | SER | SER | ILE | SER | LEU | THR | LEU | GLU | ||||
| 5 | ASN | MET | TYR | THR | GLU | THR | THR | LEU | SER | PRO | ||||
| 6 | LEU | PRO | ALA | ASN | VAL | THR | ALA | ASP | GLU | PHE | ||||
| 7 | TYR | ILE | ASN | GLY | GLN | LEU | GLN | ASN | GLU | VAL | ||||
| 8 | GLU | HIS | ALA | LYS | MET | SER | LYS | ILE | ILE | ASP | ||||
| 9 | ARG | TYR | ARG | PRO | ALA | GLY | GLU | GLY | PHE | VAL | ||||
| 10 | ARG | ILE | ASP | THR | GLN | ASN | ASN | MET | PRO | THR | ||||
| 11 | ALA | ALA | GLY | LEU | SER | SER | SER | SER | SER | GLY | ||||
| 12 | LEU | SER | ALA | LEU | VAL | LYS | ALA | CYS | ASN | ALA | ||||
| 13 | TYR | PHE | LYS | LEU | GLY | LEU | ASP | ARG | SER | GLN | ||||
| 14 | LEU | ALA | GLN | GLU | ALA | LYS | PHE | ALA | SER | GLY | ||||
| 15 | SER | SER | SER | ARG | SER | PHE | TYR | GLY | PRO | LEU | ||||
| 16 | GLY | ALA | TRP | ASP | LYS | ASP | SER | GLY | GLU | ILE | ||||
| 17 | TYR | PRO | VAL | GLU | THR | ASP | LEU | LYS | LEU | ALA | ||||
| 18 | MET | ILE | ASN | LEU | VAL | LEU | GLU | ASP | LYS | LYS | ||||
| 19 | LYS | PRO | ILE | SER | SER | ARG | ASP | GLY | MET | LYS | ||||
| 20 | LEU | CYS | VAL | GLU | THR | SER | THR | THR | PHE | ASP | ||||
| 21 | ASP | TRP | VAL | ARG | GLN | SER | GLU | LYS | ASP | TYR | ||||
| 22 | GLN | ASP | MET | LEU | ILE | TYR | LEU | LYS | GLU | ASN | ||||
| 23 | ASP | PHE | ALA | LYS | ILE | GLY | GLU | LEU | THR | GLU | ||||
| 24 | LYS | ASN | ALA | LEU | ALA | MET | HIS | ALA | THR | THR | ||||
| 25 | LYS | THR | ALA | SER | PRO | ALA | PHE | SER | TYR | LEU | ||||
| 26 | THR | ASP | ALA | SER | TYR | GLU | ALA | MET | ASP | PHE | ||||
| 27 | VAL | ARG | GLN | LEU | ARG | GLU | LYS | GLY | GLU | ALA | ||||
| 28 | CYS | TYR | PHE | THR | MET | ASP | ALA | GLY | PRO | ASN | ||||
| 29 | VAL | LYS | VAL | PHE | CYS | GLN | GLU | LYS | ASP | LEU | ||||
| 30 | GLU | HIS | LEU | SER | GLU | ILE | PHE | GLY | GLN | ARG | ||||
| 31 | TYR | ARG | LEU | ILE | VAL | SER | LYS | THR | LYS | ASP | ||||
| 32 | LEU | SER | GLN | ASP | ASP | CYS | CYS |
Entity 2, mevalonate 5-diphosphate - C6H10O10P2 - Formula weight is not available
| 1 | m-5-dip |
Entity 3, adenosine 5'-[beta,gamma-methylene]triphosphate - C11 H18 N5 O12 P3 - 505.208 Da.
| 1 | ACP |
Entity 4, magnesium ion - Mg - 24.305 Da.
| 1 | MG |
Samples:
sample_1: mevalonate diphosphate decarboxylase, [U-100% 13C; U-100% 15N; U-80% 2H], 1 ± 0.05 mM; mevalonate 5-diphosphate 1.2 ± 0.05 mM; adenosine 5'-[beta,gamma-methylene]triphosphate 10 ± 0.5 mM; HEPES 25 ± 0.01 mM; potassium chloride 50 ± 0.02 mM; DTT 1.6 ± 0.001 mM; magnesium chloride 11 ± 0.06 mM
sample_conditions_1: ionic strength: 268.4 mM; pH: 7.5; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 2D 1H-15N HSQC | 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 HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D 1H-15N NOESY | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(COCA)CB | sample_1 | isotropic | sample_conditions_1 |
Software:
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - chemical shift assignment, data analysis, processing
NMR spectrometers:
- Varian INOVA 600 MHz
- Bruker Avance 800 MHz
Download simulated HSQC data in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts