BMRB Entry 50676

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50676

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Title:
PPACK-Thrombin
Deposition date:
2020-12-21
Original release date:
2021-02-22
Authors:
Fuglestad, Brian; Tonelli, Marco; Komives, Elizabeth
Citation:

Citation: Fuglestad, Brian; Gasper, Paul; Tonelli, Marco; McCammon, J Andrew; Markwick, Phineus; Komives, Elizabeth. "The dynamic structure of thrombin in solution."  Biophys. J. 103, 79-88 (2012).
PubMed: 22828334

Assembly members:

Assembly members:
entity_1, polymer, 295 residues, Formula weight is not available

Natural source:

Natural source:   Common Name: Human   Taxonomy ID: 9606   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Homo sapiens

Experimental source:

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

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: TFGSGEADCGLRPLFEKKSL EDKTERELLESYIDGRIVEG SDAEIGMSPWQVMLFRKSPQ ELLCGASLISDRWVLTAAHC LLYPPWDKNFTENDLLVRIG KHSRTRYERNIEKISMLEKI YIHPRYNWRENLDRDIALMK LKKPVAFSDYIHPVCLPDRE TAASLLQAGYKGRVTGWGNL KETWTANVGKGQPSVLQVVN LPIVERPVCKDSTRIRITDN MFCAGYKPDEGKRGDACEGD SGGPFVMKSPFNNRWYQMGI VSWGEGCDRDGKYGFYTHVF RLKKWIQKVIDQFGE

Data sets:
Data typeCount
13C chemical shifts750
15N chemical shifts244
1H chemical shifts244

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1PPACK-thrombin1

Entities:

Entity 1, PPACK-thrombin 295 residues - Formula weight is not available

1   THRPHEGLYSERGLYGLUALAASPCYSGLY
2   LEUARGPROLEUPHEGLULYSLYSSERLEU
3   GLUASPLYSTHRGLUARGGLULEULEUGLU
4   SERTYRILEASPGLYARGILEVALGLUGLY
5   SERASPALAGLUILEGLYMETSERPROTRP
6   GLNVALMETLEUPHEARGLYSSERPROGLN
7   GLULEULEUCYSGLYALASERLEUILESER
8   ASPARGTRPVALLEUTHRALAALAHISCYS
9   LEULEUTYRPROPROTRPASPLYSASNPHE
10   THRGLUASNASPLEULEUVALARGILEGLY
11   LYSHISSERARGTHRARGTYRGLUARGASN
12   ILEGLULYSILESERMETLEUGLULYSILE
13   TYRILEHISPROARGTYRASNTRPARGGLU
14   ASNLEUASPARGASPILEALALEUMETLYS
15   LEULYSLYSPROVALALAPHESERASPTYR
16   ILEHISPROVALCYSLEUPROASPARGGLU
17   THRALAALASERLEULEUGLNALAGLYTYR
18   LYSGLYARGVALTHRGLYTRPGLYASNLEU
19   LYSGLUTHRTRPTHRALAASNVALGLYLYS
20   GLYGLNPROSERVALLEUGLNVALVALASN
21   LEUPROILEVALGLUARGPROVALCYSLYS
22   ASPSERTHRARGILEARGILETHRASPASN
23   METPHECYSALAGLYTYRLYSPROASPGLU
24   GLYLYSARGGLYASPALACYSGLUGLYASP
25   SERGLYGLYPROPHEVALMETLYSSERPRO
26   PHEASNASNARGTRPTYRGLNMETGLYILE
27   VALSERTRPGLYGLUGLYCYSASPARGASP
28   GLYLYSTYRGLYPHETYRTHRHISVALPHE
29   ARGLEULYSLYSTRPILEGLNLYSVALILE
30   ASPGLNPHEGLYGLU

Samples:

sample_1: thrombin, [U-100% 13C; U-100% 15N; U-80% 2H], 0.12 M; D-Phe-Pro-Arg-chloromethylketone 0.12 M; NaCl 100 mM

sample_conditions_1: ionic strength: 0.15 M; pH: 6.5; pressure: 1 atm; temperature: 298 K

Experiments:

NameSampleSample stateSample conditions
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D HN(COCA)CBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CA)CBsample_1isotropicsample_conditions_1
3D 15N-separated NOESYsample_1isotropicsample_conditions_1

Software:

NMRFAM-SPARKY - chemical shift assignment

NMR spectrometers:

  • Bruker AVANCE III 600 MHz
  • Varian VXRS 800 MHz

Related Database Links:

PDB

Download HSQC peak lists in one of the following formats:
CSV: Backbone or all simulated peaks
SPARKY: Backbone or all simulated peaks