BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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BMRB Entry 51815

Title: Chemical shifts of HLA-B*0702 in complex with acute myeloid leukemia phosphoneoantigen pMLL747-755   PubMed: 37353482

Deposition date: 2023-01-31 Original release date: 2023-02-03

Authors: Natarajan, Aswin; Patskovsky, Yury; Underwood, Dennis; Krogsgaard, Michelle

Citation: Patskovsky, Yury; Natarajan, Aswin; Patskovska, Larysa; Nyovanie, Samantha; Joshi, Bishnu; Morin, Benjamin; Brittsan, Christine; Huber, Olivia; Gordon, Samuel; Michelet, Xavier; Schmitzberger, Florian; Stein, Robert; Findeis, Mark; Hurwitz, Andy; Van Dijk, Marc; Buell, Jennifer; Underwood, Dennis; Krogsgaard, Michelle. "Molecular mechanism of phosphopeptide neoantigen immunogenicity"  Nat. Commun. 14, 3763-3763 (2023).

Assembly members:
entity_1, polymer, 303 residues, Formula weight is not available
entity_2, polymer, 9 residues, Formula weight is not available
entity_3, polymer, 100 residues, Formula weight is not available

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: pET-30a

Entity Sequences (FASTA):
entity_1: MGSHSMRYFYTSVSRPGRGE PRFISVGYVDDTQFVRFDSD AASPREEPRAPWIEQEGPEY WDRNTQIYKAQAQTDRESLR NLRGYYNQSEAGSHTLQSMY GCDVGPDGRLLRGHDQYAYD GKDYIALNEDLRSWTAADTA AQITQRKWEAAREAEQRRAY LEGECVEWLRRYLENGKDKL ERADPPKTHVTHHPISDHEA TLRCWALGFYPAEITLTWQR DGEDQTQDTELVETRPAGDR TFQKWAAVVVPSGEEQRYTC HVQHEGLPKPLTLRWEPSSQ STVPIVGTGLNDIFEAQKIE WHE
entity_2: EPRXPSHSM
entity_3: MIQRTPKIQVYSRHPAENGK SNFLNCYVSGFHPSDIEVDL LKNGERIEKVEHSDLSFSKD WSFYLLYYTEFTPTEKDEYA CRVNHVTLSQPKIVKWDRDM

Data sets:
Data typeCount
13C chemical shifts683
15N chemical shifts246
1H chemical shifts246

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1HLA-B*07021
2phospho-MLL2
3beta-2 microglobulin3

Entities:

Entity 1, HLA-B*0702 303 residues - Formula weight is not available

1   METGLYSERHISSERMETARGTYRPHETYR
2   THRSERVALSERARGPROGLYARGGLYGLU
3   PROARGPHEILESERVALGLYTYRVALASP
4   ASPTHRGLNPHEVALARGPHEASPSERASP
5   ALAALASERPROARGGLUGLUPROARGALA
6   PROTRPILEGLUGLNGLUGLYPROGLUTYR
7   TRPASPARGASNTHRGLNILETYRLYSALA
8   GLNALAGLNTHRASPARGGLUSERLEUARG
9   ASNLEUARGGLYTYRTYRASNGLNSERGLU
10   ALAGLYSERHISTHRLEUGLNSERMETTYR
11   GLYCYSASPVALGLYPROASPGLYARGLEU
12   LEUARGGLYHISASPGLNTYRALATYRASP
13   GLYLYSASPTYRILEALALEUASNGLUASP
14   LEUARGSERTRPTHRALAALAASPTHRALA
15   ALAGLNILETHRGLNARGLYSTRPGLUALA
16   ALAARGGLUALAGLUGLNARGARGALATYR
17   LEUGLUGLYGLUCYSVALGLUTRPLEUARG
18   ARGTYRLEUGLUASNGLYLYSASPLYSLEU
19   GLUARGALAASPPROPROLYSTHRHISVAL
20   THRHISHISPROILESERASPHISGLUALA
21   THRLEUARGCYSTRPALALEUGLYPHETYR
22   PROALAGLUILETHRLEUTHRTRPGLNARG
23   ASPGLYGLUASPGLNTHRGLNASPTHRGLU
24   LEUVALGLUTHRARGPROALAGLYASPARG
25   THRPHEGLNLYSTRPALAALAVALVALVAL
26   PROSERGLYGLUGLUGLNARGTYRTHRCYS
27   HISVALGLNHISGLUGLYLEUPROLYSPRO
28   LEUTHRLEUARGTRPGLUPROSERSERGLN
29   SERTHRVALPROILEVALGLYTHRGLYLEU
30   ASNASPILEPHEGLUALAGLNLYSILEGLU
31   TRPHISGLU

Entity 2, phospho-MLL 9 residues - Formula weight is not available

1   GLUPROARGSEPPROSERHISSERMET

Entity 3, beta-2 microglobulin 100 residues - Formula weight is not available

1   METILEGLNARGTHRPROLYSILEGLNVAL
2   TYRSERARGHISPROALAGLUASNGLYLYS
3   SERASNPHELEUASNCYSTYRVALSERGLY
4   PHEHISPROSERASPILEGLUVALASPLEU
5   LEULYSASNGLYGLUARGILEGLULYSVAL
6   GLUHISSERASPLEUSERPHESERLYSASP
7   TRPSERPHETYRLEULEUTYRTYRTHRGLU
8   PHETHRPROTHRGLULYSASPGLUTYRALA
9   CYSARGVALASNHISVALTHRLEUSERGLN
10   PROLYSILEVALLYSTRPASPARGASPMET

Samples:

sample_1: HLA-B*0702, [U-100% 13C; U-100% 15N; U-80% 2H], 200 uM; pMLL peptide 200 uM; beta-2M 200 uM; MES 25 mM; NaCl 150 mM

sample_conditions_1: ionic strength: 150 mM; pH: 6.5; pressure: 1 atm; temperature: 303.15 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1
3D HNCOsample_1isotropicsample_conditions_1
3D HN(CA)COsample_1isotropicsample_conditions_1
3D HNCACBsample_1isotropicsample_conditions_1
3D HN(CO)CACBsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1

Software:

NMRPipe - processing

NMRView - chemical shift assignment, data analysis

NMR spectrometers:

  • Bruker AVANCE III 800 MHz
  • Bruker AVANCE III 600 MHz

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