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Backbone 1H, 15N, 13CO and 13CA resonance assignment of ABL kinase domain in complex with imatinib
Authors
Vajpai, N., Strauss, A., Fendrich, G., Cowan-Jacob, S.W., Manley, P.W., Jahnke, W., Grzesiek, S.
Assembly
ABL kinase domain with imatinib
Entity
1. ABL kinase domain GAMDP-S229-S500 (polymer, Thiol state: not reported), 277 monomers, 32014.34 Da Detail

GAMDPSPNYD KWEMERTDIT MKHKLGGGQY GEVYEGVWKK YSLTVAVKTL KEDTMEVEEF LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL LDYLRECNRQ EVNAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHLVKVADFG LSRLMTGDTY TAHAGAKFPI KWTAPESLAY NKFSIKSDVW AFGVLLWEIA TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR ACWQWNPSDR PSFAEIHQAF ETMFQES


2. 4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-2-YLAMINO)-PHENYL]-BENZAMIDE (non-polymer), 493.603 Da
Total weight
32507.943 Da
Max. entity weight
32014.34 Da
Source organism
Homo sapiens
Exptl. method
SOLUTION NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 97.8 %, Completeness: 38.7 %, Completeness (bb): 67.2 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All38.7 % (1290 of 3333)25.3 % (436 of 1726)45.7 % (597 of 1307)85.7 % (257 of 300)
Backbone67.2 % (1088 of 1620)52.1 % (282 of 541)67.6 % (551 of 815)96.6 % (255 of 264)
Sidechain11.9 % (235 of 1974)13.1 % (155 of 1185)10.4 % (78 of 753) 5.6 % (2 of 36)
Aromatic 9.0 % (31 of 346)12.7 % (22 of 173) 5.4 % (9 of 166) 0.0 % (0 of 7)
Methyl13.3 % (38 of 286)14.0 % (20 of 143)12.6 % (18 of 143)

1. ABL kinase domain GAMDP-S229-S500

GAMDPSPNYD KWEMERTDIT MKHKLGGGQY GEVYEGVWKK YSLTVAVKTL KEDTMEVEEF LKEAAVMKEI KHPNLVQLLG VCTREPPFYI ITEFMTYGNL LDYLRECNRQ EVNAVVLLYM ATQISSAMEY LEKKNFIHRD LAARNCLVGE NHLVKVADFG LSRLMTGDTY TAHAGAKFPI KWTAPESLAY NKFSIKSDVW AFGVLLWEIA TYGMSPYPGI DLSQVYELLE KDYRMERPEG CPEKVYELMR ACWQWNPSDR PSFAEIHQAF ETMFQES

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 295.5 (±2.5) K, pH 6.5 (±0.1)


#NameIsotope labelingTypeConcentration
1ABL kinase domain GAMDP-S229-S500[U-100% 13C; U-100% 15N]0.45 mM
2BisTrisnatural abundance20 mM
3sodium chloridenatural abundance100 mM
4DTTnatural abundance3 mM
5EDTAnatural abundance2 mM
6Imatinibnatural abundance0.45 mM
7TCEPnatural abundance3 mM
Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 295.5 (±2.5) K, pH 6.5 (±0.1), Details Identical conditions were used in the preparation of selectively labeled ABL-imatinib samples.Following 15N labeled samples were produced: Ala, Gly, Ile, Leu, Met, Phe, Thr, Trp , Tyr , Val to overcome ambiguity.


#NameIsotope labelingTypeConcentration
8ABL kinase domain GAMDP-S229-S500[U-100% 15N]0.45 mM
9BisTrisnatural abundance20 mM
10sodium chloridenatural abundance100 mM
11DTTnatural abundance3 mM
12EDTAnatural abundance2 mM
13TCEPnatural abundance3 mM
14Imatinibnatural abundance0.45 mM

Release date
2008-03-30
Citation
Backbone NMR resonance assignment of the Abelson kinase domain in complex with imatinib
Vajpai, N., Strauss, A., Fendrich, G., Cowan-Jacob, S.W., Manley, P.W., Jahnke, W., Grzesiek, S.
Biomol. NMR Assign. (2008), 2, 41-42, PubMed 19636920 , DOI 10.1007/s12104-008-9079-7 ,
Related entities 1. ABL kinase domain GAMDP-S229-S500, : 1 : 1 : 21 : 177 entities Detail
Interaction partners 1. ABL kinase domain GAMDP-S229-S500, : 66 interactors Detail
Experiments performed 6 experiments Detail