BMRB Entry 25065
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PDB ID:
Entry in NMR Restraints Grid
Validation report in NRG-CING
Chem Shift validation: AVS_full, SPARTA
BMRB Entry DOI: doi:10.13018/BMR25065
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Title: holo structure of the Peptidyl Carrier Protein Domain 7 of the teicoplanin producing Non-ribosomal peptide synthetase PubMed: 25586301
Deposition date: 2014-07-02 Original release date: 2015-01-26
Authors: Haslinger, Kristina; Maximowitsch, Egle; Redfield, Christina; Cryle, Max
Citation: Haslinger, Kristina; Maximowitsch, Egle; Brieke, Clara; Koch, Alexa; Redfield, Christina; Cryle, Max. "Structure of the terminal PCP domain of the non-ribosomal peptide synthetase in teicoplanin biosynthesis" Proteins ., .-. (2015).
Assembly members:
PCP7T, polymer, 91 residues, 9677.0656 Da.
4'-PHOSPHOPANTETHEINE, non-polymer, 358.348 Da.
Natural source: Common Name: high GC Gram+ Taxonomy ID: 1867 Superkingdom: Bacteria Kingdom: not available Genus/species: Actinoplanes teichomyceticus
Experimental source: Production method: recombinant technology Host organism: Escherichia coli
Entity Sequences (FASTA):
PCP7T: GAMAKAPESATEKVLCALYA
EILGVERVGVDDAFHDLGGS
SALAMRLIARIREELGVDLP
IRQLFSSPTPAGVARALAAK
SASWSHPQFEK
- assigned_chemical_shifts
| Data type | Count |
| 1H chemical shifts | 1622 |
| 13C chemical shifts | 196 |
| 15N chemical shifts | 74 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | PCP7T | 1 |
| 2 | 4'-PHOSPHOPANTETHEINE | 2 |
Entities:
Entity 1, PCP7T 91 residues - 9677.0656 Da.
| 1 | GLY | ALA | MET | ALA | LYS | ALA | PRO | GLU | SER | ALA | ||||
| 2 | THR | GLU | LYS | VAL | LEU | CYS | ALA | LEU | TYR | ALA | ||||
| 3 | GLU | ILE | LEU | GLY | VAL | GLU | ARG | VAL | GLY | VAL | ||||
| 4 | ASP | ASP | ALA | PHE | HIS | ASP | LEU | GLY | GLY | SER | ||||
| 5 | SER | ALA | LEU | ALA | MET | ARG | LEU | ILE | ALA | ARG | ||||
| 6 | ILE | ARG | GLU | GLU | LEU | GLY | VAL | ASP | LEU | PRO | ||||
| 7 | ILE | ARG | GLN | LEU | PHE | SER | SER | PRO | THR | PRO | ||||
| 8 | ALA | GLY | VAL | ALA | ARG | ALA | LEU | ALA | ALA | LYS | ||||
| 9 | SER | ALA | SER | TRP | SER | HIS | PRO | GLN | PHE | GLU | ||||
| 10 | LYS |
Entity 2, 4'-PHOSPHOPANTETHEINE - C11 H23 N2 O7 P S - 358.348 Da.
| 1 | PNS |
Samples:
sample_1: PCP7T, [U-100% 13C; U-100% 15N], 300 – 500 uM; TRIS 50 mM; H2O 95%; D2O 5%
sample_2: PCP7T 500 uM; TRIS 50 mM; H2O 95%; D2O 5%
sample_3: PCP7T, [U-100% 15N], 350 – 500 uM; TRIS 50 mM; H2O 95%; D2O 5%
sample_4: PCP7T 500 uM; TRIS 50 mM; D2O 100%
sample_conditions_1: temperature: 293 K; pH: 7.4; pressure: 1 atm; ionic strength: 0.1 M
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D 1H-15N NOESY | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-1H NOESY | sample_4 | isotropic | sample_conditions_1 |
| 3D 1H-13C NOESY | sample_1 | isotropic | sample_conditions_1 |
| 2D DQF-COSY | sample_2 | isotropic | sample_conditions_1 |
| 2D 1H-15N HSQC | sample_3 | isotropic | sample_conditions_1 |
| 2D 1H-13C HSQC | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCA(CO)NH | 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 HBHA(CO)NH | sample_1 | isotropic | sample_conditions_1 |
| 3D HN(CO)CA | sample_1 | isotropic | sample_conditions_1 |
| 3D HCCH-TOCSY | sample_1 | isotropic | sample_conditions_1 |
| 3D HNCCCONH | sample_1 | isotropic | sample_conditions_1 |
| 3D CBCANH | sample_1 | isotropic | sample_conditions_1 |
| 2D 1H-1H TOCSY | sample_2 | isotropic | sample_conditions_1 |
| 3D 1H-15N TOCSY | sample_3 | isotropic | sample_conditions_1 |
Software:
CcpNmr_Analysis v2.2, CCPN - chemical shift assignment, peak picking
YASARA v1.1, YASARA Biosciences GmbH, Cornilescu, Delaglio and Bax - processing, refinement
WhatIF, Vriend - data analysis
NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - data analysis
CYANA, Guntert, Mumenthaler and Wuthrich - structure solution
NMR spectrometers:
- Bruker Bruker 600 MHz
- home-built home-built 750 MHz
- home-built home-built 950 MHz