BMRB Entry 27929
Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR27929
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Title: BlaC bound to avibactam PubMed: 31871087
Deposition date: 2019-05-29 Original release date: 2019-12-19
Authors: Elings, Wouter; Ubbink, Marcellus
Citation: Elings, Wouter; Gaur, Anamika; Blok, Anneloes; Timmer, Monika; van Ingen, Hugo; Ubbink, Marcellus. "Beta-Lactamase of Mycobacterium tuberculosis Shows Dynamics in the Active Site That Increase upon Inhibitor Binding" Antimicrob. Agents. Chemother. 64, e02025-e02025 (2020).
Assembly members:
BlaC, polymer, 266 residues, Formula weight is not available
entity_NXL, non-polymer, 267.260 Da.
Natural source: Common Name: Mycobacterium tuberculosis Taxonomy ID: 1773 Superkingdom: Bacteria Kingdom: not available Genus/species: Mycobacterium tuberculosis
Experimental source: Production method: recombinant technology Host organism: Escherichia coli Vector: pET28a
Entity Sequences (FASTA):
BlaC: GDLADRFAELERRYDARLGV
YVPATGTTAAIEYRADERFA
FCSTFKAPLVAAVLHQNPLT
HLDKLITYTSDDIRSISPVA
QQHVQTGMTIGQLCDAAIRY
SDGTAANLLLADLGGPGGGT
AAFTGYLRSLGDTVSRLDAE
EPELNRDPPGDERDTTTPHA
IALVLQQLVLGNALPPDKRA
LLTDWMARNTTGAKRIRAGF
PADWKVIDKTGTGDYGRAND
IAVVWSPTGVPYVVAVMSDR
AGGGYDAEPREALLAEAATC
VAGVLA
- assigned_chemical_shifts
- heteronucl_NOEs
- heteronucl_T1_relaxation
- heteronucl_T2_relaxation
- order_parameters
| Data type | Count |
| 13C chemical shifts | 245 |
| 15N chemical shifts | 228 |
| 1H chemical shifts | 228 |
| T1 relaxation values | 228 |
| T2 relaxation values | 446 |
| heteronuclear NOE values | 228 |
| order parameters | 224 |
Additional metadata:
Assembly:
| Entity Assembly ID | Entity Name | Entity ID |
|---|---|---|
| 1 | BlaC | 1 |
| 2 | Avibactam | 2 |
Entities:
Entity 1, BlaC 266 residues - Formula weight is not available
Ambler standardised numbering for class A beta-lactamases
| 1 | GLY | ASP | LEU | ALA | ASP | ARG | PHE | ALA | GLU | LEU | ||||
| 2 | GLU | ARG | ARG | TYR | ASP | ALA | ARG | LEU | GLY | VAL | ||||
| 3 | TYR | VAL | PRO | ALA | THR | GLY | THR | THR | ALA | ALA | ||||
| 4 | ILE | GLU | TYR | ARG | ALA | ASP | GLU | ARG | PHE | ALA | ||||
| 5 | PHE | CYS | SER | THR | PHE | LYS | ALA | PRO | LEU | VAL | ||||
| 6 | ALA | ALA | VAL | LEU | HIS | GLN | ASN | PRO | LEU | THR | ||||
| 7 | HIS | LEU | ASP | LYS | LEU | ILE | THR | TYR | THR | SER | ||||
| 8 | ASP | ASP | ILE | ARG | SER | ILE | SER | PRO | VAL | ALA | ||||
| 9 | GLN | GLN | HIS | VAL | GLN | THR | GLY | MET | THR | ILE | ||||
| 10 | GLY | GLN | LEU | CYS | ASP | ALA | ALA | ILE | ARG | TYR | ||||
| 11 | SER | ASP | GLY | THR | ALA | ALA | ASN | LEU | LEU | LEU | ||||
| 12 | ALA | ASP | LEU | GLY | GLY | PRO | GLY | GLY | GLY | THR | ||||
| 13 | ALA | ALA | PHE | THR | GLY | TYR | LEU | ARG | SER | LEU | ||||
| 14 | GLY | ASP | THR | VAL | SER | ARG | LEU | ASP | ALA | GLU | ||||
| 15 | GLU | PRO | GLU | LEU | ASN | ARG | ASP | PRO | PRO | GLY | ||||
| 16 | ASP | GLU | ARG | ASP | THR | THR | THR | PRO | HIS | ALA | ||||
| 17 | ILE | ALA | LEU | VAL | LEU | GLN | GLN | LEU | VAL | LEU | ||||
| 18 | GLY | ASN | ALA | LEU | PRO | PRO | ASP | LYS | ARG | ALA | ||||
| 19 | LEU | LEU | THR | ASP | TRP | MET | ALA | ARG | ASN | THR | ||||
| 20 | THR | GLY | ALA | LYS | ARG | ILE | ARG | ALA | GLY | PHE | ||||
| 21 | PRO | ALA | ASP | TRP | LYS | VAL | ILE | ASP | LYS | THR | ||||
| 22 | GLY | THR | GLY | ASP | TYR | GLY | ARG | ALA | ASN | ASP | ||||
| 23 | ILE | ALA | VAL | VAL | TRP | SER | PRO | THR | GLY | VAL | ||||
| 24 | PRO | TYR | VAL | VAL | ALA | VAL | MET | SER | ASP | ARG | ||||
| 25 | ALA | GLY | GLY | GLY | TYR | ASP | ALA | GLU | PRO | ARG | ||||
| 26 | GLU | ALA | LEU | LEU | ALA | GLU | ALA | ALA | THR | CYS | ||||
| 27 | VAL | ALA | GLY | VAL | LEU | ALA |
Entity 2, Avibactam - C7 H13 N3 O6 S - 267.260 Da.
| 1 | NXL |
Samples:
15N-13C-BlaC_+_avi: BlaC, [U-100% 13C; U-100% 15N], 0.27 mM; MES 94 mM; D2O, [U-2H], 6%; Avibactam 2 mM
15N-BlaC_+_avi: BlaC, [U-95% 15N], 0.38 mM; MES 94 mM; D2O, [U-2H], 6%; Avibactam 2 mM
15N-BlaC_+_avi_2: BlaC, [U-95% 15N], 0.4 mM; MES 94 mM; D2O, [U-2H], 6%; Avibactam 100 mM
sample_conditions_1: pH: 6.4; pressure: 1 atm; temperature: 298 K
Experiments:
| Name | Sample | Sample state | Sample conditions |
|---|---|---|---|
| 3D HNCA | 15N-13C-BlaC_+_avi | isotropic | sample_conditions_1 |
| Pseudo-3D NOE | 15N-BlaC_+_avi | isotropic | sample_conditions_1 |
| Pseudo-3D T1 | 15N-BlaC_+_avi | isotropic | sample_conditions_1 |
| Pseudo-3D T2 | 15N-BlaC_+_avi | isotropic | sample_conditions_1 |
| Pseudo-3D CPMG-RD | 15N-BlaC_+_avi_2 | isotropic | sample_conditions_1 |
Software:
TOPSPIN v3.2, Bruker Biospin - collection, data analysis, processing
CcpNmr_Analysis v2.4.0, CCPN - chemical shift assignment, peak picking
FuDa, Hansen, Yang, Feng, Zhou, Wiesner, Bai and Kay - data analysis
NMR spectrometers:
- Bruker Avance 850 MHz
Download HSQC peak lists in one of the following formats:
CSV: Backbone
or all simulated shifts
SPARKY: Backbone
or all simulated shifts