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Biological Magnetic Resonance Data Bank


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BMRB Entry 25731

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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/BMR25731
MolProbity Validation Chart

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Title: Ensemble Solution structure of the phosphoenolpyruvate-Enzyme I complex from the bacterial hosphotransferase system

Deposition date: 2015-07-28 Original release date: 2015-08-31

Authors: Venditti, Vincenzo; Schwieters, Charles; Grishaev, Alexander; Clore, G. Marius

Citation: Venditti, Vincenzo; Schwieters, Charles; Grishaev, Alexander; Clore, G. Marius. "Dynamic equilibrium between closed and partially-closed states of the Enzyme I-phosphoenolpyruvate complex from the bacterial phosphotransferase system uncovered by NMR residual dipolar couplings and solution X-ray scattering"  Proc. Natl. Acad. Sci. U.S.A. ., .-..

Assembly members:
entity, polymer, 573 residues, 63419.953 Da.

Natural source:   Common Name: enterobacteria   Taxonomy ID: 562   Superkingdom: Bacteria   Kingdom: not available   Genus/species: Escherichia coli

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

Entity Sequences (FASTA):
entity: MISGILASPGIAFGKALLLK EDEIVIDRKKISADQVDQEV ERFLSGRAKASAQLETIKTK AGETFGEEKEAIFEGHIMLL EDEELEQEIIALIKDKHMTA DAAAHEVIEGQASALEELDD EYLKERAADVRDIGKRLLRN ILGLKIIDLSAIQDEVILVA ADLTPSETAQLNLKKVLGFI TDAGGRTSHTSIMARSLELP AIVGTGSVTSQVKNDDYLIL DAVNNQVYVNPTNEVIDKMR AVQEQVASEKAELAKLKDLP AITLDGHQVEVCANIGTVRD VEGAERNGAEGVGLYRTEFL FMDRDALPTEEEQFAAYKAV AEACGSQAVIVRTMDIGGDK ELPYMNFPKEENPFLGWRAI RIAMDRREILRDQLRAILRA SAFGKLRIMFPMIISVEEVR ALRKEIEIYKQELRDEGKAF DESIEIGVMVETPAAATIAR HLAKEVDFFSIGTNDLTQYT LAVDRGNDMISHLYQPMSPS VLNLIKQVIDASHAEGKWTG MCGELAGDERATLLLLGMGL DEFSMSAISIPRIKKIIRNT NFEDAKVLAEQALAQPTTDE LMTLVNKFIEEKT

Data sets:
Data typeCount
15N chemical shifts95
1H chemical shifts95

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1entity_11
2entity_21

Entities:

Entity 1, entity_1 573 residues - 63419.953 Da.

1   METILESERGLYILELEUALASERPROGLY
2   ILEALAPHEGLYLYSALALEULEULEULYS
3   GLUASPGLUILEVALILEASPARGLYSLYS
4   ILESERALAASPGLNVALASPGLNGLUVAL
5   GLUARGPHELEUSERGLYARGALALYSALA
6   SERALAGLNLEUGLUTHRILELYSTHRLYS
7   ALAGLYGLUTHRPHEGLYGLUGLULYSGLU
8   ALAILEPHEGLUGLYHISILEMETLEULEU
9   GLUASPGLUGLULEUGLUGLNGLUILEILE
10   ALALEUILELYSASPLYSHISMETTHRALA
11   ASPALAALAALAHISGLUVALILEGLUGLY
12   GLNALASERALALEUGLUGLULEUASPASP
13   GLUTYRLEULYSGLUARGALAALAASPVAL
14   ARGASPILEGLYLYSARGLEULEUARGASN
15   ILELEUGLYLEULYSILEILEASPLEUSER
16   ALAILEGLNASPGLUVALILELEUVALALA
17   ALAASPLEUTHRPROSERGLUTHRALAGLN
18   LEUASNLEULYSLYSVALLEUGLYPHEILE
19   THRASPALAGLYGLYARGTHRSERHISTHR
20   SERILEMETALAARGSERLEUGLULEUPRO
21   ALAILEVALGLYTHRGLYSERVALTHRSER
22   GLNVALLYSASNASPASPTYRLEUILELEU
23   ASPALAVALASNASNGLNVALTYRVALASN
24   PROTHRASNGLUVALILEASPLYSMETARG
25   ALAVALGLNGLUGLNVALALASERGLULYS
26   ALAGLULEUALALYSLEULYSASPLEUPRO
27   ALAILETHRLEUASPGLYHISGLNVALGLU
28   VALCYSALAASNILEGLYTHRVALARGASP
29   VALGLUGLYALAGLUARGASNGLYALAGLU
30   GLYVALGLYLEUTYRARGTHRGLUPHELEU
31   PHEMETASPARGASPALALEUPROTHRGLU
32   GLUGLUGLNPHEALAALATYRLYSALAVAL
33   ALAGLUALACYSGLYSERGLNALAVALILE
34   VALARGTHRMETASPILEGLYGLYASPLYS
35   GLULEUPROTYRMETASNPHEPROLYSGLU
36   GLUASNPROPHELEUGLYTRPARGALAILE
37   ARGILEALAMETASPARGARGGLUILELEU
38   ARGASPGLNLEUARGALAILELEUARGALA
39   SERALAPHEGLYLYSLEUARGILEMETPHE
40   PROMETILEILESERVALGLUGLUVALARG
41   ALALEUARGLYSGLUILEGLUILETYRLYS
42   GLNGLULEUARGASPGLUGLYLYSALAPHE
43   ASPGLUSERILEGLUILEGLYVALMETVAL
44   GLUTHRPROALAALAALATHRILEALAARG
45   HISLEUALALYSGLUVALASPPHEPHESER
46   ILEGLYTHRASNASPLEUTHRGLNTYRTHR
47   LEUALAVALASPARGGLYASNASPMETILE
48   SERHISLEUTYRGLNPROMETSERPROSER
49   VALLEUASNLEUILELYSGLNVALILEASP
50   ALASERHISALAGLUGLYLYSTRPTHRGLY
51   METCYSGLYGLULEUALAGLYASPGLUARG
52   ALATHRLEULEULEULEUGLYMETGLYLEU
53   ASPGLUPHESERMETSERALAILESERILE
54   PROARGILELYSLYSILEILEARGASNTHR
55   ASNPHEGLUASPALALYSVALLEUALAGLU
56   GLNALALEUALAGLNPROTHRTHRASPGLU
57   LEUMETTHRLEUVALASNLYSPHEILEGLU
58   GLULYSTHR

Samples:

sample_1: EIA, [U-13C; U-15N; U-2H], 0.4 mM; TRIS 20 mM; EDTA 1 mM; sodium chloride 100 mM; DTT 2 mM; D2O 10%; H2O 90%

sample_conditions_1: ionic strength: 0.1 M; pH: 7.4; pressure: 1 atm; temperature: 273 K

Experiments:

NameSampleSample stateSample conditions
ARTSYsample_1anisotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1

Software:

SPARKY, Goddard - chemical shift assignment

Xplor-NIH, Schwieters, Kuszewski, Tjandra and Clore - refinement

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

TOPSPIN, Bruker Biospin - collection

NMR spectrometers:

  • Bruker Avance 800 MHz

Related Database Links:

BMRB 18392
PDB
DBJ BAA16290 BAB36711 BAG78231 BAI26669 BAI31701
EMBL CAP76888 CAQ32794 CAQ88296 CAQ99314 CAR03878
GB AAA24385 AAA24441 AAA27060 AAC75469 AAG57535
REF NP_311315 NP_416911 NP_461367 NP_708271 WP_000112669
SP P08839 P0A249 P0A250

Download simulated HSQC data in one of the following formats:
CSV: Backbone or all simulated shifts
SPARKY: Backbone or all simulated shifts