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BMRB: 15488

2HZI

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: 98.2 %, Completeness: 35.8 %, Completeness (bb): 65.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	35.8 % (1189 of 3322)	20.9 % (360 of 1726)	43.8 % (573 of 1307)	88.6 % (256 of 289)
Backbone	65.8 % (1077 of 1636)	49.6 % (276 of 557)	67.0 % (546 of 815)	96.6 % (255 of 264)
Sidechain	7.1 % (138 of 1947)	7.1 % (83 of 1169)	7.2 % (54 of 753)	4.0 % (1 of 25)
Aromatic	0.6 % (2 of 346)	1.2 % (2 of 173)	0.0 % (0 of 166)	0.0 % (0 of 7)
Methyl	9.4 % (27 of 286)	9.8 % (14 of 143)	9.1 % (13 of 143)

1. ABL kinase domain GAMDP-S229-S500

Show sample condition

Sample #1

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

#	Name	Isotope labeling	Concentration
1	ABL kinase domain GAMDP-S229-S500	[U-100% 13C; U-100% 15N]	0.45 mM
2	BisTris	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	3 mM
5	EDTA	natural abundance	2 mM
6	Imatinib	natural abundance	0.45 mM
7	TCEP	natural abundance	3 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.

#	Name	Isotope labeling	Concentration
8	ABL kinase domain GAMDP-S229-S500	[U-100% 15N]	0.45 mM
9	BisTris	natural abundance	20 mM
10	sodium chloride	natural abundance	100 mM
11	DTT	natural abundance	3 mM
12	EDTA	natural abundance	2 mM
13	TCEP	natural abundance	3 mM
14	Imatinib	natural abundance	0.45 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 , Abstract

Related entities 1. ABL kinase domain GAMDP-S229-S500, : 1 : 1 : 32 : 266 entities Detail

Interaction partners 1. ABL kinase domain GAMDP-S229-S500, : 65 interactors Detail

More details for 65 interactors identified by 45 citations

Experiments performed 6 experiments Detail

1 3D HNCO

Instrument

Bruker DRX - 600 MHz Equipped with triple resonance, tripe-axis pulsed field gradient probes

Sample

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

#	Name	Isotope labeling	Concentration
1	ABL kinase domain GAMDP-S229-S500	[U-100% 13C; U-100% 15N]	0.45 mM
2	BisTris	natural abundance	20 mM
3	sodium chloride	natural abundance	100 mM
4	DTT	natural abundance	3 mM
5	EDTA	natural abundance	2 mM
6	Imatinib	natural abundance	0.45 mM
7	TCEP	natural abundance	3 mM

2 3D HNCA