BMRB

Biological Magnetic Resonance Data Bank


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BMRB Entry 50519

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR50519

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Title: hTS diligand backbone assignments   PubMed: 33486616

Deposition date: 2020-10-19 Original release date: 2021-06-30

Authors: Bonin, Jeffrey; Lee, Andrew

Citation: Bonin, Jeffrey; Lee, Andrew. "Backbone and ILVM methyl resonance assignments of human thymidylate synthase in apo and substrate bound forms."  Biomol. NMR Assign. 15, 197-202 (2021).

Assembly members:
entity_1, polymer, 313 residues, Formula weight is not available
entity_UFP, non-polymer, 326.172 Da.
entity_MEF, non-polymer, 457.440 Da.

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

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: pET21a

Entity Sequences (FASTA):
entity_1: MPVAGSELPRRPLPPAAQER DAEPRPPHGELQYLGQIQHI LRCGVRKDDRTGTGTLSVFG MQARYSLRDEFPLLTTKRVF WKGVLEELLWFIKGSTNAKE LSSKGVKIWDANGSRDFLDS LGFSTREEGDLGPVYGFQWR HFGAEYRDMESDYSGQGVDQ LQRVIDTIKTNPDDRRIIMC AWNPRDLPLMALPPCHALCQ FYVVNSELSCQLYQRSGDMG LGVPFNIASYALLTYMIAHI TGLKPGDFIHTLGDAHIYLN HIEPLKIQLQREPRPFPKLR ILRKVEKIDDFKAEDFQIEG YNPHPTIKMEMAV

Data typeCount
..

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1hTS monomer, 11
2hTS monomer, 21
35F-dUMP, 12
45F-dUMP, 22
5mTHF, 13
6mTHF, 23

Entities:

Entity 1, hTS monomer, 1 313 residues - Formula weight is not available

1   METPROVALALAGLYSERGLULEUPROARG
2   ARGPROLEUPROPROALAALAGLNGLUARG
3   ASPALAGLUPROARGPROPROHISGLYGLU
4   LEUGLNTYRLEUGLYGLNILEGLNHISILE
5   LEUARGCYSGLYVALARGLYSASPASPARG
6   THRGLYTHRGLYTHRLEUSERVALPHEGLY
7   METGLNALAARGTYRSERLEUARGASPGLU
8   PHEPROLEULEUTHRTHRLYSARGVALPHE
9   TRPLYSGLYVALLEUGLUGLULEULEUTRP
10   PHEILELYSGLYSERTHRASNALALYSGLU
11   LEUSERSERLYSGLYVALLYSILETRPASP
12   ALAASNGLYSERARGASPPHELEUASPSER
13   LEUGLYPHESERTHRARGGLUGLUGLYASP
14   LEUGLYPROVALTYRGLYPHEGLNTRPARG
15   HISPHEGLYALAGLUTYRARGASPMETGLU
16   SERASPTYRSERGLYGLNGLYVALASPGLN
17   LEUGLNARGVALILEASPTHRILELYSTHR
18   ASNPROASPASPARGARGILEILEMETCYS
19   ALATRPASNPROARGASPLEUPROLEUMET
20   ALALEUPROPROCYSHISALALEUCYSGLN
21   PHETYRVALVALASNSERGLULEUSERCYS
22   GLNLEUTYRGLNARGSERGLYASPMETGLY
23   LEUGLYVALPROPHEASNILEALASERTYR
24   ALALEULEUTHRTYRMETILEALAHISILE
25   THRGLYLEULYSPROGLYASPPHEILEHIS
26   THRLEUGLYASPALAHISILETYRLEUASN
27   HISILEGLUPROLEULYSILEGLNLEUGLN
28   ARGGLUPROARGPROPHEPROLYSLEUARG
29   ILELEUARGLYSVALGLULYSILEASPASP
30   PHELYSALAGLUASPPHEGLNILEGLUGLY
31   TYRASNPROHISPROTHRILELYSMETGLU
32   METALAVAL

Entity 2, 5F-dUMP, 1 - C9 H12 F N2 O8 P - 326.172 Da.

1   UFP

Entity 3, mTHF, 1 - C20 H23 N7 O6 - 457.440 Da.

1   MEF

Samples:

sample_1: Human Thymidylate Synthase Apo Dimer, [U-13C; U-15N; U-2H], 0.3 mM; 5-Fluoro-2'-deoxyuridine-5'-monophosphate 0.6 mM; N5,N10-methylene-5,6,7,8-tetrahydrofolate 0.6 mM; PO4 25 mM; NaCl 20 mM; NaN3 0.01%

sample_conditions_1: pH: 7.5; temperature: 298.1 K

Experiments:

NameSampleSample stateSample conditions
dilig_hnco_SW.nvsample_1isotropicsample_conditions_1
dilig_hncoca_SW.nvsample_1isotropicsample_conditions_1
dilig_hsqc3.nvsample_1isotropicsample_conditions_1
dilig_hncocacb_SW.nvsample_1isotropicsample_conditions_1
dilig_hnca_SW.nvsample_1isotropicsample_conditions_1
dilig_hncacb_SW.nvsample_1isotropicsample_conditions_1
dilig_hncaco_SW.nvsample_1isotropicsample_conditions_1

Software:

NMRViewJ - chemical shift assignment, peak picking

NMRPipe - processing

NMR spectrometers:

  • Bruker AVANCE III 850 MHz
  • Bruker AVANCE III 600 MHz