BMRB Entry 51692

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR51692

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Title:
Sidechain Ile, Leu, and Val methyl Chemical Shift Assignments for Penicillin Binding Protein 5
Deposition date:
2022-11-09
Original release date:
2023-06-27
Authors:
Hunashal, Yamanappa; Peti, Wolfgang
Citation:

Citation: Hunashal, Yamanappa; Kumar, Ganesan Senthil; Choy, Meng; D'Andrea, Everton; Da Silva Santiago, Andre; Schoenle, Marta; Desbonnet, Charlene; Arthur, Michel; Rice, Louis; Page, Rebecca; Peti, Wolfgang. "Molecular basis of b-lactam antibiotic resistance of ESKAPE bacterium E. faecium Penicillin Binding Protein PBP5"  Nat. Commun. 14, 4268-4268 (2023).
PubMed: 37460557

Assembly members:

Assembly members:
entity_1, polymer, 645 residues, 70045.36 Da.

Natural source:

Natural source:   Common Name: Enterococcus faecium   Taxonomy ID: 1352   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Enterococcus faecium

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pRP1b

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GHMQETQAVEAGEKTVEQFV QALNKGDYNKAAEMTSKKAA NKSALSEKEILDKYQNIYGA ADVKGLQISNLKVDKKDDST YSFSYKAKMNTSLGELKDLS YKGTLDRNDGQTTINWQPNL VFPEMEGNDKVSLTTQEAAR GNIIDRNGEPLATTGKLKQL GVVPSKLGDGGEKTANIKAI ASSFDLTEDAINQAISQSWV QPDYFVPLKIIDGATPELPA GATIQEVDGRYYPLGEAAAQ LIGYVGDITAEDIDKNPELS SNGKIGRSGLEMAFDKDLRG TTGGKLSITDADGVEKKVLI EHEVQNGKDIKLTIDAKAQK TAFDSLGGKAGSTVATTPKT GDLLALASSPSYDPNKMTNG ISQEDYKAYEENPEQPFISR FATGYAPGSTFKMITAAIGL DNGTIDPNEVLTINGLKWQK DSSWGSYQVTRVSDVSQVDL KTALIYSDNIYTAQETLKMG EKKFRTGLDKFIFGEDLDLP ISMNPAQISNEDSFNSDILL ADTGYGQGELLINPIQQAAM YSVFANNGTLVYPKLIADKE TKDKKNVIGETAVQTIVPDL REVVQDVNGTAHSLSALGIP LAAKTGTAEIKEKQDVKGKE NSFLFAFNPDNQGYMMVSML ENKEDDDSATKRASELLQYL NQNYQ

Data sets:
Data typeCount
13C chemical shifts182
1H chemical shifts546

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
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Assembly:

Entity Assembly IDEntity NameEntity ID
1Penicillin Binding Protein 51

Entities:

Entity 1, Penicillin Binding Protein 5 645 residues - 70045.36 Da.

GHM are cloning artifacts; PBP5 sequence starts at Q (PBP5 residue 37)

1   GLYHISMETGLNGLUTHRGLNALAVALGLU
2   ALAGLYGLULYSTHRVALGLUGLNPHEVAL
3   GLNALALEUASNLYSGLYASPTYRASNLYS
4   ALAALAGLUMETTHRSERLYSLYSALAALA
5   ASNLYSSERALALEUSERGLULYSGLUILE
6   LEUASPLYSTYRGLNASNILETYRGLYALA
7   ALAASPVALLYSGLYLEUGLNILESERASN
8   LEULYSVALASPLYSLYSASPASPSERTHR
9   TYRSERPHESERTYRLYSALALYSMETASN
10   THRSERLEUGLYGLULEULYSASPLEUSER
11   TYRLYSGLYTHRLEUASPARGASNASPGLY
12   GLNTHRTHRILEASNTRPGLNPROASNLEU
13   VALPHEPROGLUMETGLUGLYASNASPLYS
14   VALSERLEUTHRTHRGLNGLUALAALAARG
15   GLYASNILEILEASPARGASNGLYGLUPRO
16   LEUALATHRTHRGLYLYSLEULYSGLNLEU
17   GLYVALVALPROSERLYSLEUGLYASPGLY
18   GLYGLULYSTHRALAASNILELYSALAILE
19   ALASERSERPHEASPLEUTHRGLUASPALA
20   ILEASNGLNALAILESERGLNSERTRPVAL
21   GLNPROASPTYRPHEVALPROLEULYSILE
22   ILEASPGLYALATHRPROGLULEUPROALA
23   GLYALATHRILEGLNGLUVALASPGLYARG
24   TYRTYRPROLEUGLYGLUALAALAALAGLN
25   LEUILEGLYTYRVALGLYASPILETHRALA
26   GLUASPILEASPLYSASNPROGLULEUSER
27   SERASNGLYLYSILEGLYARGSERGLYLEU
28   GLUMETALAPHEASPLYSASPLEUARGGLY
29   THRTHRGLYGLYLYSLEUSERILETHRASP
30   ALAASPGLYVALGLULYSLYSVALLEUILE
31   GLUHISGLUVALGLNASNGLYLYSASPILE
32   LYSLEUTHRILEASPALALYSALAGLNLYS
33   THRALAPHEASPSERLEUGLYGLYLYSALA
34   GLYSERTHRVALALATHRTHRPROLYSTHR
35   GLYASPLEULEUALALEUALASERSERPRO
36   SERTYRASPPROASNLYSMETTHRASNGLY
37   ILESERGLNGLUASPTYRLYSALATYRGLU
38   GLUASNPROGLUGLNPROPHEILESERARG
39   PHEALATHRGLYTYRALAPROGLYSERTHR
40   PHELYSMETILETHRALAALAILEGLYLEU
41   ASPASNGLYTHRILEASPPROASNGLUVAL
42   LEUTHRILEASNGLYLEULYSTRPGLNLYS
43   ASPSERSERTRPGLYSERTYRGLNVALTHR
44   ARGVALSERASPVALSERGLNVALASPLEU
45   LYSTHRALALEUILETYRSERASPASNILE
46   TYRTHRALAGLNGLUTHRLEULYSMETGLY
47   GLULYSLYSPHEARGTHRGLYLEUASPLYS
48   PHEILEPHEGLYGLUASPLEUASPLEUPRO
49   ILESERMETASNPROALAGLNILESERASN
50   GLUASPSERPHEASNSERASPILELEULEU
51   ALAASPTHRGLYTYRGLYGLNGLYGLULEU
52   LEUILEASNPROILEGLNGLNALAALAMET
53   TYRSERVALPHEALAASNASNGLYTHRLEU
54   VALTYRPROLYSLEUILEALAASPLYSGLU
55   THRLYSASPLYSLYSASNVALILEGLYGLU
56   THRALAVALGLNTHRILEVALPROASPLEU
57   ARGGLUVALVALGLNASPVALASNGLYTHR
58   ALAHISSERLEUSERALALEUGLYILEPRO
59   LEUALAALALYSTHRGLYTHRALAGLUILE
60   LYSGLULYSGLNASPVALLYSGLYLYSGLU
61   ASNSERPHELEUPHEALAPHEASNPROASP
62   ASNGLNGLYTYRMETMETVALSERMETLEU
63   GLUASNLYSGLUASPASPASPSERALATHR
64   LYSARGALASERGLULEULEUGLNTYRLEU
65   ASNGLNASNTYRGLN

Samples:

sample_1: Penicillin Binding Protein-5, [U- 99% 2H; U- 99% 15N], 200 uM; Penicillin Binding Protein-5, [U-15N; U-2H; 1HD-Ile,Leu; 1HG-Val; 13CD-Ile,Leu; 13CG-Val ], 1000 uM; MES 10 mM; NaCl 25 mM

sample_conditions_1: ionic strength: 25 mM; pH: 5.8; pressure: 1 atm; temperature: 308 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HMQCsample_1isotropicsample_conditions_1
3D 1H-15N NOESYsample_1isotropicsample_conditions_1
3D (13C) HSQC-NOESY-(15N) HMQCsample_1isotropicsample_conditions_1
3D (1H-13C) HMQC- (1H-1H) NOESY-(1H-13C) HMQCsample_1isotropicsample_conditions_1
3D (1H-1H) NOESY-13C HMQCsample_1isotropicsample_conditions_1

Software:

TOPSPIN - collection, processing

NMRFAM-SPARKY - chemical shift assignment, data analysis

NMR spectrometers:

  • Bruker AVANCE NEO 800 MHz