BMRB Entry 52652

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52652

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Title:
1H and 13C chemical-shift assignments for the Ile, Leu, Val and Met methyl-groups of the BN-BC of the Tomaymycin non-ribosomal peptide synthetase
Deposition date:
2024-10-23
Original release date:
2025-06-16
Authors:
Kirkpatrick, John; Karanth, Megha; Carlomagno, Teresa
Citation:

Citation: Kirkpatrick, John; Karanth, Megha; Carlomagno, Teresa. "NMR chemical shift assignment of the IMLV methyl groups of a di-domain of the Tomaymycin non-ribosomal peptide synthetase"  Biomol. NMR Assignments 19, 153-164 (2025).
PubMed: 40278976

Assembly members:

Assembly members:
entity_1, polymer, 537 residues, 59212.13 Da.

Natural source:

Natural source:   Common Name: Streptomyces regensis   Taxonomy ID: 68263   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Streptomyces regensis

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pETM44

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GPMLMNSPLRTTVLDLARTT LGSADLTAHEPLADRCEHPA LLDDLATTLTAVFAVEITGA DLAAGATVADVAARMDDRRD APRIPELRAGLAPRDGRAVE ASFGQSGIWLIDQYLPNPAA YNGPFFVRLPFSADPDRLHA AVRGVLRRQEVLRTTYALSD GTLRQNVSRDDDAVVFEVAR YGDDKELDALVHRVANLRLD LARGPVIAVTCALGPANRSA VICNIHHIASDAASAGVFLR ELLDAYDRLGRGLPVEADPL RPTYGDFSQWYRELMNPEAL TRSLDHFAARLAGELPVLDL PTDRPRPPVKQHRGGTLPLH LPAAAADDFEALARTEGVTL FMALVAAYAVFLSRHTGQRR VLIGSPVSLRDDPATHELIG YFVNLVVLQQEIDDRMTVRD VLRRAREEVSEALRHKWAPF DKVVERLQPPRSSGYTPLVQ TMLVLTQGDAGRISHDDTEL RIERGAAHGAKYDLSLVFER DSEGLHGLIEYDADLFDEPT VRAMGDRLRHLMEQFARRPD APLHELEALGAQERRSV

Data sets:
Data typeCount
13C chemical shifts226
1H chemical shifts678

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1BN-BC1

Entities:

Entity 1, BN-BC 537 residues - 59212.13 Da.

The first four residues (GPML) in the protein are cloning artifacts. Therefore, the appropriate residue numbering has the first residue (G) designated as residue-number '-3', so that the fifth residue (M) has residue-number '1'.

1   GLYPROMETLEUMETASNSERPROLEUARG
2   THRTHRVALLEUASPLEUALAARGTHRTHR
3   LEUGLYSERALAASPLEUTHRALAHISGLU
4   PROLEUALAASPARGCYSGLUHISPROALA
5   LEULEUASPASPLEUALATHRTHRLEUTHR
6   ALAVALPHEALAVALGLUILETHRGLYALA
7   ASPLEUALAALAGLYALATHRVALALAASP
8   VALALAALAARGMETASPASPARGARGASP
9   ALAPROARGILEPROGLULEUARGALAGLY
10   LEUALAPROARGASPGLYARGALAVALGLU
11   ALASERPHEGLYGLNSERGLYILETRPLEU
12   ILEASPGLNTYRLEUPROASNPROALAALA
13   TYRASNGLYPROPHEPHEVALARGLEUPRO
14   PHESERALAASPPROASPARGLEUHISALA
15   ALAVALARGGLYVALLEUARGARGGLNGLU
16   VALLEUARGTHRTHRTYRALALEUSERASP
17   GLYTHRLEUARGGLNASNVALSERARGASP
18   ASPASPALAVALVALPHEGLUVALALAARG
19   TYRGLYASPASPLYSGLULEUASPALALEU
20   VALHISARGVALALAASNLEUARGLEUASP
21   LEUALAARGGLYPROVALILEALAVALTHR
22   CYSALALEUGLYPROALAASNARGSERALA
23   VALILECYSASNILEHISHISILEALASER
24   ASPALAALASERALAGLYVALPHELEUARG
25   GLULEULEUASPALATYRASPARGLEUGLY
26   ARGGLYLEUPROVALGLUALAASPPROLEU
27   ARGPROTHRTYRGLYASPPHESERGLNTRP
28   TYRARGGLULEUMETASNPROGLUALALEU
29   THRARGSERLEUASPHISPHEALAALAARG
30   LEUALAGLYGLULEUPROVALLEUASPLEU
31   PROTHRASPARGPROARGPROPROVALLYS
32   GLNHISARGGLYGLYTHRLEUPROLEUHIS
33   LEUPROALAALAALAALAASPASPPHEGLU
34   ALALEUALAARGTHRGLUGLYVALTHRLEU
35   PHEMETALALEUVALALAALATYRALAVAL
36   PHELEUSERARGHISTHRGLYGLNARGARG
37   VALLEUILEGLYSERPROVALSERLEUARG
38   ASPASPPROALATHRHISGLULEUILEGLY
39   TYRPHEVALASNLEUVALVALLEUGLNGLN
40   GLUILEASPASPARGMETTHRVALARGASP
41   VALLEUARGARGALAARGGLUGLUVALSER
42   GLUALALEUARGHISLYSTRPALAPROPHE
43   ASPLYSVALVALGLUARGLEUGLNPROPRO
44   ARGSERSERGLYTYRTHRPROLEUVALGLN
45   THRMETLEUVALLEUTHRGLNGLYASPALA
46   GLYARGILESERHISASPASPTHRGLULEU
47   ARGILEGLUARGGLYALAALAHISGLYALA
48   LYSTYRASPLEUSERLEUVALPHEGLUARG
49   ASPSERGLUGLYLEUHISGLYLEUILEGLU
50   TYRASPALAASPLEUPHEASPGLUPROTHR
51   VALARGALAMETGLYASPARGLEUARGHIS
52   LEUMETGLUGLNPHEALAARGARGPROASP
53   ALAPROLEUHISGLULEUGLUALALEUGLY
54   ALAGLNGLUARGARGSERVAL

Samples:

sample_1: BN-BC, [U-12C; U-2H; 50% (racemic) 1H,13C-Leu-D1/D2; 50% (racemic) 1H,13C-Val-G1/G2, 550 uM; sodium phosphate 50 mM; sodium chloride 150 mM; TCEP 0.75 mM; EDTA 0.5 mM; sodium azide 0.02%

sample_2: BN-BC, [U-12C; U-2H; 100% 1H,13C-Ile-D1, 100% 1H,13C-Met-E, 50% (racemic) 1H,13C-Leu-D1/D2; 50% (racemic) 1H,13C-Val-G1/G2, 800 uM; sodium phosphate 50 mM; sodium chloride 150 mM; TCEP 0.75 mM; EDTA 0.5 mM; sodium azide 0.02%

sample_3: BN-BC, [U-12C; U-2H; 100% 1H,13C-Ile-D1, 100% 1H,13C-Met-E, 50% (racemic) 1H,13C-Leu-D1/D2; 50% (racemic) 1H,13C-Val-G1/G2, 800 uM; sodium phosphate 50 mM; sodium chloride 150 mM; TCEP 0.75 mM; EDTA 0.5 mM; sodium azide 0.02%

sample_4: BN-BC, [U-12C; U-2H; 100% 1H,13C-Met-E, 100% 1H,13C-Val-G2, 250 uM; sodium phosphate 50 mM; sodium chloride 150 mM; TCEP 0.75 mM; EDTA 0.5 mM; sodium azide 0.02%

sample_5: BN-BC, [U-12C; U-2H; 50% (racemic) 1H,13C-Leu-D1/D2; 50% (racemic) 1H,13C-Val-G1/G2, 100 uM; sodium phosphate 50 mM; sodium chloride 150 mM; TCEP 0.75 mM; EDTA 0.5 mM; sodium azide 0.02%

sample_6: BN-BC, [U-12C; U-2H; 100% 13C-Leu-CB,CG; 50% (racemic) 1H,13C-Leu-D1/D2; 100% 13C-Val-C,CA,CB; 50% (racemic) 1H,13C-Val-CG1/CG2, 100 uM; sodium phosphate 50 mM; sodium chloride 150 mM; TCEP 0.75 mM; EDTA 0.5 mM; sodium azide 0.02%

sample_conditions_1: pH: 7.0; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-13C HMQCsample_1isotropicsample_conditions_1
2D 1H-13C HMQCsample_2isotropicsample_conditions_1
2D 1H-13C HMQCsample_3isotropicsample_conditions_1
2D 1H-13C HMQCsample_4isotropicsample_conditions_1
2D 1H-13C HMQCsample_5isotropicsample_conditions_1
4D 13C-HMQC-NOESY-13C-HMQCsample_1isotropicsample_conditions_1
4D 13C-HMQC-NOESY-13C-HMQCsample_2isotropicsample_conditions_1
3D (H)CCH 13C-HMQC-NOESY-13C-HMQCsample_3isotropicsample_conditions_1
3D HCH 13C-HMQC-NOESYsample_3isotropicsample_conditions_1
3D HmCmCG/CBsample_6isotropicsample_conditions_1

Software:

TOPSPIN v3.2 - collection

NMRPipe - processing

CcpNMR v2.4 - chemical shift assignment, data analysis

istHMS - processing

FuDA - data analysis

NMR spectrometers:

  • Bruker AVANCE III HD 850 MHz

Related Database Links:

PDB