BMRB Entry 52293

Chem Shift validation: AVS_full
BMRB Entry DOI: doi:10.13018/BMR52293

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Title:
Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with asciminib
Deposition date:
2024-01-30
Original release date:
2024-02-19
Authors:
Paladini, Johannes; Maier, Annalena; Habazettl, Judith; Hertel, Ines; Sonti, Rajesh; Grzesiek, Stephan
Citation:

Citation: Paladini, Johannes; Maier, Annalena; Habazettl, Judith; Hertel, Ines; Sonti, Rajesh; Grzesiek, Stephan. "The molecular basis of Abelson kinase regulation by its aI-helix"  eLife 12, 92324-92324 (2024).
PubMed: 38588001

Assembly members:

Assembly members:
entity_1, polymer, 454 residues, 51696.57 Da.
entity_AY7, non-polymer, 449.838 Da.

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: pXI646

Entity Sequences (FASTA):

Entity Sequences (FASTA):
entity_1: GPNLFVALYDFVASGDNTLS ITKGEKLRVLGYNHNGEWCE AQTKNGQGWVPSNYITPVNS LEKHSWYHGPVSRNAAEYLL SSGINGSFLVRESESSPGQR SISLRYEGRVYHYRINTASD GKLYVSSESRFNTLAELVHH HSTVADGLITTLHYPAPKRN KPTVYGVSPNYDKWEMERTD ITMKHKLGGGQYGEVYEGVW KKYSLTVAVKTLKEDTMEVE EFLKEAAVMKEIKHPNLVQL LGVCTREPPFYIITEFMTYG NLLDYLRECNRQEVNAVVLL YMATQISSAMEYLEKKNFIH RDLAARNCLVGENHLVKVAD FGLSRLMTGDTYTAHAGAKF PIKWTAPESLAYNKFSIKSD VWAFGVLLWEIATYGMSPYP GIDLSQVYELLEKDYRMERP EGCPEKVYELMRACWQWNPS DRPSFAEIHQAFETMFQESS ISDEVEKELGKQGV

Data sets:
Data typeCount
15N chemical shifts188
1H chemical shifts188

Additional metadata:

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

Entity Assembly IDEntity NameEntity ID
1SH3SH2KD1
2asciminib2

Entities:

Entity 1, SH3SH2KD 454 residues - 51696.57 Da.

first two amino acids (GP) from cleavage site

1   GLYPROASNLEUPHEVALALALEUTYRASP
2   PHEVALALASERGLYASPASNTHRLEUSER
3   ILETHRLYSGLYGLULYSLEUARGVALLEU
4   GLYTYRASNHISASNGLYGLUTRPCYSGLU
5   ALAGLNTHRLYSASNGLYGLNGLYTRPVAL
6   PROSERASNTYRILETHRPROVALASNSER
7   LEUGLULYSHISSERTRPTYRHISGLYPRO
8   VALSERARGASNALAALAGLUTYRLEULEU
9   SERSERGLYILEASNGLYSERPHELEUVAL
10   ARGGLUSERGLUSERSERPROGLYGLNARG
11   SERILESERLEUARGTYRGLUGLYARGVAL
12   TYRHISTYRARGILEASNTHRALASERASP
13   GLYLYSLEUTYRVALSERSERGLUSERARG
14   PHEASNTHRLEUALAGLULEUVALHISHIS
15   HISSERTHRVALALAASPGLYLEUILETHR
16   THRLEUHISTYRPROALAPROLYSARGASN
17   LYSPROTHRVALTYRGLYVALSERPROASN
18   TYRASPLYSTRPGLUMETGLUARGTHRASP
19   ILETHRMETLYSHISLYSLEUGLYGLYGLY
20   GLNTYRGLYGLUVALTYRGLUGLYVALTRP
21   LYSLYSTYRSERLEUTHRVALALAVALLYS
22   THRLEULYSGLUASPTHRMETGLUVALGLU
23   GLUPHELEULYSGLUALAALAVALMETLYS
24   GLUILELYSHISPROASNLEUVALGLNLEU
25   LEUGLYVALCYSTHRARGGLUPROPROPHE
26   TYRILEILETHRGLUPHEMETTHRTYRGLY
27   ASNLEULEUASPTYRLEUARGGLUCYSASN
28   ARGGLNGLUVALASNALAVALVALLEULEU
29   TYRMETALATHRGLNILESERSERALAMET
30   GLUTYRLEUGLULYSLYSASNPHEILEHIS
31   ARGASPLEUALAALAARGASNCYSLEUVAL
32   GLYGLUASNHISLEUVALLYSVALALAASP
33   PHEGLYLEUSERARGLEUMETTHRGLYASP
34   THRTYRTHRALAHISALAGLYALALYSPHE
35   PROILELYSTRPTHRALAPROGLUSERLEU
36   ALATYRASNLYSPHESERILELYSSERASP
37   VALTRPALAPHEGLYVALLEULEUTRPGLU
38   ILEALATHRTYRGLYMETSERPROTYRPRO
39   GLYILEASPLEUSERGLNVALTYRGLULEU
40   LEUGLULYSASPTYRARGMETGLUARGPRO
41   GLUGLYCYSPROGLULYSVALTYRGLULEU
42   METARGALACYSTRPGLNTRPASNPROSER
43   ASPARGPROSERPHEALAGLUILEHISGLN
44   ALAPHEGLUTHRMETPHEGLNGLUSERSER
45   ILESERASPGLUVALGLULYSGLULEUGLY
46   LYSGLNGLYVAL

Entity 2, asciminib - C20 H18 Cl F2 N5 O3 - 449.838 Da.

1   AY7

Samples:

sample_1: Abl1 SH3-SH2-Kinase Domain (residues 83-534, isoform 1b), [U-99% 15N], 100 ± 5 uM; D2O, [U-2H], 5%; TRIS 10 mM; sodium chloride 100 mM; EDTA 2 mM; TCEP 2 mM; sodium azide 0.02 % w/v; H2O 95%; asciminib 300 ± 15 uM

sample_conditions_1: pH: 8; pressure: 1 atm; temperature: 303 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N TROSYsample_1isotropicsample_conditions_1

Software:

TOPSPIN v3.6.2 - collection

NMRPipe - processing

NMRFAM-SPARKY - data analysis

NMR spectrometers:

  • Bruker AVANCE III 900 MHz

Related Database Links:

UniProt P00519

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