BMRB Entry 15488

Chem Shift validation: AVS_anomalous, AVS_full
BMRB Entry DOI: doi:10.13018/BMR15488

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Title:
Backbone 1H, 15N, 13CO and 13CA resonance assignment of ABL kinase domain in complex with imatinib
Deposition date:
2007-09-25
Original release date:
2008-03-31
Authors:
Vajpai, Navratna; Strauss, Andre; Fendrich, Gabriele; Cowan-Jacob, Sandra; Manley, Paul; Jahnke, Wolfgang; Grzesiek, Stephan
Citation:

Citation: Vajpai, Navratna; Strauss, Andre; Fendrich, Gabriele; Cowan-Jacob, Sandra; Manley, Paul; Jahnke, Wolfgang; Grzesiek, Stephan. "Backbone NMR resonance assignment of the Abelson kinase domain in complex with imatinib"  Biomol. NMR Assignments 2, 41-42 (2008).
PubMed: 19636920

Assembly members:

Assembly members:
ABL_kinase_domain_GAMDP-S229-S500, polymer, 277 residues, 32014.7 Da.
4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE, non-polymer, 493.603 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: Baculovirus-infected insect cells   Vector: Sf9

Entity Sequences (FASTA):

Entity Sequences (FASTA):
ABL_kinase_domain_GAMDP-S229-S500: GAMDPSPNYDKWEMERTDIT MKHKLGGGQYGEVYEGVWKK YSLTVAVKTLKEDTMEVEEF LKEAAVMKEIKHPNLVQLLG VCTREPPFYIITEFMTYGNL LDYLRECNRQEVNAVVLLYM ATQISSAMEYLEKKNFIHRD LAARNCLVGENHLVKVADFG LSRLMTGDTYTAHAGAKFPI KWTAPESLAYNKFSIKSDVW AFGVLLWEIATYGMSPYPGI DLSQVYELLEKDYRMERPEG CPEKVYELMRACWQWNPSDR PSFAEIHQAFETMFQES

Data sets:
Data typeCount
13C chemical shifts516
1H chemical shifts254
15N chemical shifts254

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1ABL kinase domain1
2imatinib2

Entities:

Entity 1, ABL kinase domain 277 residues - 32014.7 Da.

GAMDP comes as cloning artifact. Real sequence starts from S229 to S500.

1   GLYALAMETASPPROSERPROASNTYRASP
2   LYSTRPGLUMETGLUARGTHRASPILETHR
3   METLYSHISLYSLEUGLYGLYGLYGLNTYR
4   GLYGLUVALTYRGLUGLYVALTRPLYSLYS
5   TYRSERLEUTHRVALALAVALLYSTHRLEU
6   LYSGLUASPTHRMETGLUVALGLUGLUPHE
7   LEULYSGLUALAALAVALMETLYSGLUILE
8   LYSHISPROASNLEUVALGLNLEULEUGLY
9   VALCYSTHRARGGLUPROPROPHETYRILE
10   ILETHRGLUPHEMETTHRTYRGLYASNLEU
11   LEUASPTYRLEUARGGLUCYSASNARGGLN
12   GLUVALASNALAVALVALLEULEUTYRMET
13   ALATHRGLNILESERSERALAMETGLUTYR
14   LEUGLULYSLYSASNPHEILEHISARGASP
15   LEUALAALAARGASNCYSLEUVALGLYGLU
16   ASNHISLEUVALLYSVALALAASPPHEGLY
17   LEUSERARGLEUMETTHRGLYASPTHRTYR
18   THRALAHISALAGLYALALYSPHEPROILE
19   LYSTRPTHRALAPROGLUSERLEUALATYR
20   ASNLYSPHESERILELYSSERASPVALTRP
21   ALAPHEGLYVALLEULEUTRPGLUILEALA
22   THRTYRGLYMETSERPROTYRPROGLYILE
23   ASPLEUSERGLNVALTYRGLULEULEUGLU
24   LYSASPTYRARGMETGLUARGPROGLUGLY
25   CYSPROGLULYSVALTYRGLULEUMETARG
26   ALACYSTRPGLNTRPASNPROSERASPARG
27   PROSERPHEALAGLUILEHISGLNALAPHE
28   GLUTHRMETPHEGLNGLUSER

Entity 2, imatinib - C29 H31 N7 O - 493.603 Da.

1   STI

Samples:

sample_1: ABL kinase domain GAMDP-S229-S500, [U-100% 13C; U-100% 15N], 0.45 mM; BisTris 20 mM; sodium chloride 100 mM; DTT 3 mM; EDTA 2 mM; Imatinib 0.45 mM; TCEP 3 mM

sample_2: ABL kinase domain GAMDP-S229-S500, [U-100% 15N], 0.45 mM; BisTris 20 mM; sodium chloride 100 mM; DTT 3 mM; EDTA 2 mM; TCEP 3 mM; Imatinib 0.45 mM

sample_conditions_1: temperature: 295.5 K; pH: 6.5; pressure: 1 atm; ionic strength: 100 mM

Experiments:

NameSampleSample stateSample conditions
3D HNCOsample_1isotropicsample_conditions_1
3D HNCAsample_1isotropicsample_conditions_1
3D HN(CO)CAsample_1isotropicsample_conditions_1
3D 15N-edited 1H-1H NOESYsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1

Software:

NMRPipe, Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax - processing

NMRView v5.2.2_01, Johnson, One Moon Scientific - data analysis

PIPP, Garrett - peak picking

NMR spectrometers:

  • Bruker DRX 800 MHz
  • Bruker DRX 600 MHz
  • Varian UnityPlus 600 MHz
  • Bruker Avance 600 MHz

Related Database Links:

PDB
DBJ BAC41088 BAD92693 BAD92879 BAE38629 BAE43394
EMBL CAA24781 CAA34438 CAB56204 CDQ98411
GB AAA51561 AAA88241 AAB60393 AAB60394 AAC82569
REF NP_001094320 NP_001106174 NP_001193789 NP_001269974 NP_001269975
SP P00519 P00520 P00521 P10447
TPG DAA24240
AlphaFold P00519 P00520 P00521 P10447

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