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 27373

Title: Backbone assignment of activation loop autophosphorylated Src Kinase domain in complex with dasatinib   PubMed: 29255153

Deposition date: 2018-01-21 Original release date: 2018-01-25

Authors: Tong, Michael; Pelton, Jeff; Seeliger, Markus

Citation: Tong, Michael; Pelton, Jeff; Gill, Michelle; Zhang, Weibing; Picart, Francis; Seeliger, Markus. "Survey of solution dynamics in Src kinase reveals allosteric cross talk between the ligand binding and regulatory sites"  Nat. Commun. 2160, 1-15 (2017).

Assembly members:
Src_kinase_domain, polymer, 286 residues, 32688.5875 Da.
entity_1N1, non-polymer, 488.006 Da.

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

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

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

Data sets:
Data typeCount
13C chemical shifts719
15N chemical shifts239
1H chemical shifts239

Additional metadata:

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

Assembly:

Entity Assembly IDEntity NameEntity ID
1Src kinase domain1
2dasatinib2

Entities:

Entity 1, Src kinase domain 286 residues - 32688.5875 Da.

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, dasatinib - C22 H26 Cl N7 O2 S - 488.006 Da.

1   1N1

Samples:

pSrcKD_15N-Phe-dasatinib: Src kinase domain, [U-15N]-Phe, 0.2 mM; dasatinib 0.5 mM; Tris 20.0 mM; MES 100.0 mM; NaCl 250.0 mM; DTT 10.0 mM

pSrcKD_15N-Tyr-dasatinib: Src kinase domain, [U-15N]-Tyr, 0.2 mM; dasatinib 0.5 mM; Tris 20.0 mM; MES 100.0 mM; NaCl 250.0 mM; DTT 10.0 mM

pSrcKD_15N-Val-dasatinib: Src kinase domain, [U-15N]-Val, 0.2 mM; dasatinib 0.5 mM; Tris 20.0 mM; MES 100.0 mM; NaCl 250.0 mM; DTT 10.0 mM

pSrcKD_2H_15N_13C_dasatinib: Src kinase domain, [U-100% 13C; U-100% 15N; U-80% 2H], 0.2 mM; dasatinib 0.5 mM; Tris 20.0 mM; MES 100.0 mM; NaCl 250.0 mM; DTT 10.0 mM

CondSet1: ionic strength: 0.250 M; pH: 5.800; pressure: 1.000 atm; temperature: 303.000 K

Experiments:

NameSampleSample stateSample conditions
2D 1H-15N HSQC/HMQCpSrcKD_2H_15N_13C_dasatinibisotropicCondSet1
3D HN(CO)CApSrcKD_2H_15N_13C_dasatinibisotropicCondSet1
3D HNCOpSrcKD_2H_15N_13C_dasatinibisotropicCondSet1
HNcaCOpSrcKD_2H_15N_13C_dasatinibisotropicCondSet1
3D HNCApSrcKD_2H_15N_13C_dasatinibisotropicCondSet1
3D HNCACBpSrcKD_2H_15N_13C_dasatinibisotropicCondSet1
H[N[co[{CA|ca[C]}]]]pSrcKD_2H_15N_13C_dasatinibisotropicCondSet1
3D 1H-15N NOESYpSrcKD_2H_15N_13C_dasatinibisotropicCondSet1
2D 1H-15N HSQC/HMQCpSrcKD_15N-Phe-dasatinibisotropicCondSet1
2D 1H-15N HSQC/HMQCpSrcKD_15N-Tyr-dasatinibisotropicCondSet1
2D 1H-15N HSQC/HMQCpSrcKD_15N-Val-dasatinibisotropicCondSet1

Software:

CcpNmr_Analysis v2.4.2, CCPN - chemical shift assignment

NMRpipe vunknown, Delaglio et al - data processing

TOPSPIN vunknown, Bruker - data aqcuisition, processing

NMR spectrometers:

  • Bruker Avance 900 MHz
  • Bruker Avance 600 MHz
  • Bruker Avance 800 MHz

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