BMRB Entry 16584

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR16584

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Title:
2J coupling constants in DFPase from Loligo vulgaris
Deposition date:
2009-10-25
Original release date:
2010-02-08
Authors:
Schmidt, Jurgen; Lohr, Frank
Citation:

Citation: Schmidt, Jurgen; Hua, Yixun; Lohr, Frank. "Correlation of (2)J couplings with protein secondary structure."  Proteins 78, 1544-1562 (2010).
PubMed: 20131375

Assembly members:

Assembly members:
DFPase, polymer, 316 residues, 35081.3 Da.
CA, non-polymer, 40.078 Da.

Natural source:

Natural source:   Common Name: Loligo vulgaris   Taxonomy ID: 6622   Superkingdom: Eukaryota   Kingdom: Fungi   Genus/species: Loligo vulgaris

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
DFPase: GSMEIPVIEPLFTKVTEDIP GAEGPVFDKNGDFYIVAPEV EVNGKPAGEILRIDLKTGKK TVICKPEVNGYGGIPAGCQC DRDANQLFVADMRLGLLVVQ TDGTFEEIAKKDSEGRRMQG CNDCAFDYEGNLWITAPAGE VAPADYTRSMQEKFGSIYCF TTDGQMIQVDTAFQFPNGIA VRHMNDGRPYQLIVAETPTK KLWSYDIKGPAKIENKKVWG HIPGTHEGGADGMDFDEDNN LLVANWGSSHIEVFGPDGGQ PKMRIRCPFEKPSNLHFKPQ TKTIFVTEHENNAVWKFEWQ RNGKKQYCETLKFGIF

Data sets:
Data typeCount
coupling constants796

Additional metadata:

  • Assembly
  • Samples and Experiments
  • Software
  • Spectrometers
  • Hide all

Assembly:

Entity Assembly IDEntity NameEntity ID
1protein1
2ion, 12
3ion, 22

Entities:

Entity 1, protein 316 residues - 35081.3 Da.

Leading residues Gly(-1) and Ser(0) are cloning artefacts and do not give NMR signals.

1   GLYSERMETGLUILEPROVALILEGLUPRO
2   LEUPHETHRLYSVALTHRGLUASPILEPRO
3   GLYALAGLUGLYPROVALPHEASPLYSASN
4   GLYASPPHETYRILEVALALAPROGLUVAL
5   GLUVALASNGLYLYSPROALAGLYGLUILE
6   LEUARGILEASPLEULYSTHRGLYLYSLYS
7   THRVALILECYSLYSPROGLUVALASNGLY
8   TYRGLYGLYILEPROALAGLYCYSGLNCYS
9   ASPARGASPALAASNGLNLEUPHEVALALA
10   ASPMETARGLEUGLYLEULEUVALVALGLN
11   THRASPGLYTHRPHEGLUGLUILEALALYS
12   LYSASPSERGLUGLYARGARGMETGLNGLY
13   CYSASNASPCYSALAPHEASPTYRGLUGLY
14   ASNLEUTRPILETHRALAPROALAGLYGLU
15   VALALAPROALAASPTYRTHRARGSERMET
16   GLNGLULYSPHEGLYSERILETYRCYSPHE
17   THRTHRASPGLYGLNMETILEGLNVALASP
18   THRALAPHEGLNPHEPROASNGLYILEALA
19   VALARGHISMETASNASPGLYARGPROTYR
20   GLNLEUILEVALALAGLUTHRPROTHRLYS
21   LYSLEUTRPSERTYRASPILELYSGLYPRO
22   ALALYSILEGLUASNLYSLYSVALTRPGLY
23   HISILEPROGLYTHRHISGLUGLYGLYALA
24   ASPGLYMETASPPHEASPGLUASPASNASN
25   LEULEUVALALAASNTRPGLYSERSERHIS
26   ILEGLUVALPHEGLYPROASPGLYGLYGLN
27   PROLYSMETARGILEARGCYSPROPHEGLU
28   LYSPROSERASNLEUHISPHELYSPROGLN
29   THRLYSTHRILEPHEVALTHRGLUHISGLU
30   ASNASNALAVALTRPLYSPHEGLUTRPGLN
31   ARGASNGLYLYSLYSGLNTYRCYSGLUTHR
32   LEULYSPHEGLYILEPHE

Entity 2, ion, 1 - Ca - 40.078 Da.

1   CA

Samples:

sample_1: DFPase, [U-95% 13C; U-95% 15N], 1.6 mM; calcium chloride 5 mM; sodium azide 0.03%; Pefabloc protease inhibitor 50 ug/ml; D2O, [U-2H], 5%; H2O 95%

sample_2: DFPase, [U-95% 13C; U-95% 15N; 90% 2H], 0.75 mM; calcium chloride 5 mM; sodium azide 0.03%; Pefabloc protease inhibitor 50 ug/ml; D2O, [U-2H], 5%; H2O 95%

sample_conditions_1: pH: 6.5; pressure: 1 atm; temperature: 301 K

Experiments:

NameSampleSample stateSample conditions
3D Ca-coupled [15N,1H]-TROSY-HNCOsample_2isotropicsample_conditions_1
2D IPAP-type HN(CO-a/b-NCa-J)-TROSYsample_2isotropicsample_conditions_1
2D IPAP-type HN(a/b-NCO-J)-TROSYsample_2isotropicsample_conditions_1
3D Ha-coupled [15N,1H]-TROSY-iHNCAsample_1isotropicsample_conditions_1
3D quantitative J-correlated [15N,1H]-TROSY-HNCsample_2isotropicsample_conditions_1

Software:

xwinnmr, Bruker Biospin - collection, processing

jeval, JM Schmidt - coupling constant extraction, data analysis, multiplet simulation

NMR spectrometers:

  • Bruker DRX 500 MHz
  • Bruker DMX 600 MHz
  • Bruker Avance 800 MHz

Related Database Links:

BMRB 15909
PDB
SP Q7SIG4
AlphaFold Q7SIG4