BMRB Entry 17384

Chem Shift validation: AVS_anomalous, AVS_full, LACS
BMRB Entry DOI: doi:10.13018/BMR17384

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Title:
Backbone Assignment of the Tyrosine Kinase Src Catalytic Domain in Complex with Imatinib.
Deposition date:
2010-12-28
Original release date:
2011-05-04
Authors:
Campos-Olivas, Ramon; Marenchino, Marco; Gervasio, Francesco
Citation:

Citation: Campos-Olivas, Ramon; Marenchino, Marco; Scapozza, Leonardo; Gervasio, Francesco. "Backbone assignment of the tyrosine kinase Src catalytic domain in complex with imatinib."  Biomol. NMR Assignments 5, 221-224 (2011).
PubMed: 21523440

Assembly members:

Assembly members:
SrcKD, polymer, 286 residues, Formula weight is not available
STI, non-polymer, 493.603 Da.

Natural source:

Natural source:   Common Name: chicken   Taxonomy ID: 9031   Superkingdom: Eukaryota   Kingdom: Metazoa   Genus/species: Gallus gallus

Experimental source:

Experimental source:   Production method: recombinant technology   Host organism: Escherichia coli   Vector: modifyed pET28

Entity Sequences (FASTA):

Entity Sequences (FASTA):
SrcKD: GHMQTQGLAKDAWEIPRESL RLEVKLGQGCFGEVWMGTWN GTTRVAIKTLKPGTMSPEAF LQEAQVMKKLRHEKLVQLYA VVSEEPIYIVTEYMSKGSLL DFLKGEMGKYLRLPQLVDMA AQIASGMAYVERMNYVHRDL RAANILVGENLVCKVADFGL ARLIEDNEYTARQGAKFPIK WTAPEAALYGRFTIKSDVWS FGILLTELTTKGRVPYPGMV NREVLDQVERGYRMPCPPEC PESLHDLMCQCWRKDPEERP TFEYLQAFLEDYFTSTEPQY QPGENL

Data sets:
Data typeCount
13C chemical shifts685
15N chemical shifts215
1H chemical shifts215

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Src Kinase Domain1
2Imatinib/Gleevec2

Entities:

Entity 1, Src Kinase Domain 286 residues - Formula weight is not available

Residues -3 to -1 represent a non-native tag. Residues 251 to 533 correspond to the Src kinase catalytic domain

1   GLYHISMETGLNTHRGLNGLYLEUALALYS
2   ASPALATRPGLUILEPROARGGLUSERLEU
3   ARGLEUGLUVALLYSLEUGLYGLNGLYCYS
4   PHEGLYGLUVALTRPMETGLYTHRTRPASN
5   GLYTHRTHRARGVALALAILELYSTHRLEU
6   LYSPROGLYTHRMETSERPROGLUALAPHE
7   LEUGLNGLUALAGLNVALMETLYSLYSLEU
8   ARGHISGLULYSLEUVALGLNLEUTYRALA
9   VALVALSERGLUGLUPROILETYRILEVAL
10   THRGLUTYRMETSERLYSGLYSERLEULEU
11   ASPPHELEULYSGLYGLUMETGLYLYSTYR
12   LEUARGLEUPROGLNLEUVALASPMETALA
13   ALAGLNILEALASERGLYMETALATYRVAL
14   GLUARGMETASNTYRVALHISARGASPLEU
15   ARGALAALAASNILELEUVALGLYGLUASN
16   LEUVALCYSLYSVALALAASPPHEGLYLEU
17   ALAARGLEUILEGLUASPASNGLUTYRTHR
18   ALAARGGLNGLYALALYSPHEPROILELYS
19   TRPTHRALAPROGLUALAALALEUTYRGLY
20   ARGPHETHRILELYSSERASPVALTRPSER
21   PHEGLYILELEULEUTHRGLULEUTHRTHR
22   LYSGLYARGVALPROTYRPROGLYMETVAL
23   ASNARGGLUVALLEUASPGLNVALGLUARG
24   GLYTYRARGMETPROCYSPROPROGLUCYS
25   PROGLUSERLEUHISASPLEUMETCYSGLN
26   CYSTRPARGLYSASPPROGLUGLUARGPRO
27   THRPHEGLUTYRLEUGLNALAPHELEUGLU
28   ASPTYRPHETHRSERTHRGLUPROGLNTYR
29   GLNPROGLYGLUASNLEU

Entity 2, Imatinib/Gleevec - C29 H31 N7 O - 493.603 Da.

1   STI

Samples:

sample_1: SrcKD, [U-15N]-Leu, 0.2-0.4 mM; Imatinib/Gleevec 0.3-0.6 mM; TRIS 20 mM; sodium choride 0.5 M; sodium azide 0.03%; magnesium chloride 1 mM; TCEP 1 mM; D2O 7%

sample_2: SrcKD, [U-15N]-Ile, 0.2-0.4 mM; Imatinib/Gleevec 0.3-0.6 mM; TRIS 20 mM; sodium choride 0.5 M; sodium azide 0.03%; magnesium chloride 1 mM; TCEP 1 mM; D2O 7%

sample_3: SrcKD, [U-15N]-Met, 0.2-0.4 mM; Imatinib/Gleevec 0.3-0.6 mM; TRIS 20 mM; sodium choride 0.5 M; sodium azide 0.03%; magnesium chloride 1 mM; TCEP 1 mM; D2O 7%

sample_4: SrcKD, [U-15N]-Phe, 0.2-0.4 mM; Imatinib/Gleevec 0.3-0.6 mM; TRIS 20 mM; sodium choride 0.5 M; sodium azide 0.03%; magnesium chloride 1 mM; TCEP 1 mM; D2O 7%

sample_5: SrcKD, [U-15N]-Val, [U-15N]-Leu, 0.2-0.4 mM; Imatinib/Gleevec 0.3-0.6 mM; TRIS 20 mM; sodium choride 0.5 M; sodium azide 0.03%; magnesium chloride 1 mM; TCEP 1 mM; D2O 7%

sample_6: SrcKD, [U-15N]-Tyr, [U-15N]-Leu, 0.2-0.4 mM; Imatinib/Gleevec 0.3-0.6 mM; TRIS 20 mM; sodium choride 0.5 M; sodium azide 0.03%; magnesium chloride 1 mM; TCEP 1 mM; D2O 7%

sample_7: SrcKD, U-98% 15N; U-60% 2H], 0.3-0.6 mM; Imatinib/Gleevec 0.45-0.9 mM; TRIS 20 mM; sodium choride 0.5 M; sodium azide 0.03%; magnesium chloride 1 mM; TCEP 1 mM; D2O 7%

sample_8: SrcKD, [U-99% 13C; U-98% 15N; U-92% 2H], 0.3-0.6 mM; Imatinib/Gleevec 0.45-0.9 mM; TRIS 20 mM; sodium choride 0.5 M; sodium azide 0.03%; magnesium chloride 1 mM; TCEP 1 mM; D2O 7%

sample_9: SrcKD, [U-99% 13C; U-98% 15N; U-92% 2H], 0.3-0.6 mM; Imatinib/Gleevec 0.45-0.9 mM; sodium phosphate 20 mM; sodium choride 0.5 M; sodium azide 0.03%; TCEP 1 mM; D2O 7%

sample_conditions_1: ionic strength: 0.541 M; pH: 8.0; pressure: 1 atm; temperature: 293 K

sample_conditions_2: ionic strength: 0.62 M; pH: 6.3; pressure: 1 atm; temperature: 293 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQCsample_1isotropicsample_conditions_1
2D 1H-15N HSQCsample_2isotropicsample_conditions_1
2D 1H-15N HSQCsample_3isotropicsample_conditions_1
2D 1H-15N HSQCsample_4isotropicsample_conditions_1
2D 1H-15N HSQCsample_5isotropicsample_conditions_1
2D 1H-15N HSQCsample_6isotropicsample_conditions_1
2D 1H-15N HSQCsample_7isotropicsample_conditions_1
3D 1H-15N NOESYsample_7isotropicsample_conditions_1
4D 1H-15N-1H-15N NOESYsample_7isotropicsample_conditions_1
4D 1H-15N-1H-15N NOESYsample_7isotropicsample_conditions_1
4D 1H-15N-1H-15N NOESYsample_7isotropicsample_conditions_1
2D 1H-15N HSQCsample_8isotropicsample_conditions_1
2D 1H-15N HSQC NH2 onlysample_8isotropicsample_conditions_1
3D HNCOsample_8isotropicsample_conditions_1
3D HNCAsample_8isotropicsample_conditions_1
3D HN(CO)CAsample_8isotropicsample_conditions_1
3D HNCACBsample_8isotropicsample_conditions_1
3D HN(CA)CBsample_8isotropicsample_conditions_1
3D HN(CO)CACBsample_8isotropicsample_conditions_1
3D HN(COCA)CBsample_8isotropicsample_conditions_1
3D HN(CA)COsample_8isotropicsample_conditions_1
3D HNCOsample_8isotropicsample_conditions_1
3D HNCAsample_8isotropicsample_conditions_1
3D HN(CO)CAsample_8isotropicsample_conditions_1
3D HNCACBsample_8isotropicsample_conditions_1
3D HN(CA)COsample_8isotropicsample_conditions_1
3D HNCACBsample_8isotropicsample_conditions_1
2D 1H-15N HSQCsample_9isotropicsample_conditions_2
3D HNCOsample_9isotropicsample_conditions_2
3D HNCAsample_9isotropicsample_conditions_2

Software:

TOPSPIN, Bruker Biospin - collection

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

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

NMRView vJava 8.0.rc13, Johnson, One Moon Scientific - chemical shift assignment

NMR spectrometers:

  • Bruker Avance 700 MHz
  • Bruker Avance 600 MHz
  • Bruker DRX 800 MHz

Related Database Links:

PDB
DBJ BAB14871 BAE26865 BAI47379
EMBL CAA23696 CAA24495 CAA26485 CAA32012 CAA33404
GB AAA40135 AAA42563 AAA42565 AAA42583 AAA49961
PRF 0903255A
REF NP_001011413 NP_001020566 NP_001080738 NP_001104274 NP_001248263
SP P00523 P00524 P00525 P00526 P05480
TPG DAA23281
AlphaFold P00525 P00524 P00523 P05480 P00526

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