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Backbone Assignment of the Tyrosine Kinase Src Catalytic Domain in Complex with Imatinib.
Authors
Campos-Olivas, R., Marenchino, M., Gervasio, F.L.
Assembly
Complex SrcKD with Imatinib
Entity
1. SrcKD (polymer, Thiol state: all free), 286 monomers, 32689.31 Da Detail

GHMQTQGLAK DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGSLL DFLKGEMGKY LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL ARLIEDNEYT ARQGAKFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP TFEYLQAFLE DYFTSTEPQY QPGENL


2. STI (non-polymer), 493.603 Da
Total weight
33182.914 Da
Max. entity weight
32689.31 Da
Source organism
Gallus gallus
Exptl. method
solution NMR
Data set
assigned_chemical_shifts
Chem. Shift Complete
Sequence coverage: 86.0 %, Completeness: 36.6 %, Completeness (bb): 68.2 % Detail

Polymer type: polypeptide(L)

Total1H13C15N
All36.6 % (1255 of 3425)17.9 % (319 of 1780)53.8 % (717 of 1332)70.0 % (219 of 313)
Backbone68.2 % (1132 of 1661)40.7 % (226 of 555)82.1 % (687 of 837)81.4 % (219 of 269)
Sidechain16.6 % (337 of 2029) 7.6 % (93 of 1225)32.1 % (244 of 760) 0.0 % (0 of 44)
Aromatic 3.4 % (10 of 292) 3.4 % (5 of 146) 3.6 % (5 of 140) 0.0 % (0 of 6)
Methyl13.6 % (42 of 308) 9.7 % (15 of 154)17.5 % (27 of 154)

1. SrcKD

GHMQTQGLAK DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGSLL DFLKGEMGKY LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL ARLIEDNEYT ARQGAKFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP TFEYLQAFLE DYFTSTEPQY QPGENL

Sample #1

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
1SrcKD[U-15N]-Leu0.2-0.4 mM
2Imatinib/Gleevecnatural abundance0.3-0.6 mM
3TRISnatural abundance20 mM
4sodium choridenatural abundance0.5 M
5sodium azidenatural abundance0.03 %
6magnesium chloridenatural abundance1 mM
7TCEPnatural abundance1 mM
8D2Onatural abundance7 %
Sample #2

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
9SrcKD[U-15N]-Ile0.2-0.4 mM
10Imatinib/Gleevecnatural abundance0.3-0.6 mM
11TRISnatural abundance20 mM
12sodium choridenatural abundance0.5 M
13sodium azidenatural abundance0.03 %
14magnesium chloridenatural abundance1 mM
15TCEPnatural abundance1 mM
16D2Onatural abundance7 %
Sample #3

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
17SrcKD[U-15N]-Met0.2-0.4 mM
18Imatinib/Gleevecnatural abundance0.3-0.6 mM
19TRISnatural abundance20 mM
20sodium choridenatural abundance0.5 M
21sodium azidenatural abundance0.03 %
22magnesium chloridenatural abundance1 mM
23TCEPnatural abundance1 mM
24D2Onatural abundance7 %
Sample #4

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
25SrcKD[U-15N]-Phe0.2-0.4 mM
26Imatinib/Gleevecnatural abundance0.3-0.6 mM
27TRISnatural abundance20 mM
28sodium choridenatural abundance0.5 M
29sodium azidenatural abundance0.03 %
30magnesium chloridenatural abundance1 mM
31TCEPnatural abundance1 mM
32D2Onatural abundance7 %
Sample #5

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
33SrcKD[U-15N]-Val, [U-15N]-Leu0.2-0.4 mM
34Imatinib/Gleevecnatural abundance0.3-0.6 mM
35TRISnatural abundance20 mM
36sodium choridenatural abundance0.5 M
37sodium azidenatural abundance0.03 %
38magnesium chloridenatural abundance1 mM
39TCEPnatural abundance1 mM
40D2Onatural abundance7 %
Sample #6

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
41SrcKD[U-15N]-Tyr, [U-15N]-Leu0.2-0.4 mM
42Imatinib/Gleevecnatural abundance0.3-0.6 mM
43TRISnatural abundance20 mM
44sodium choridenatural abundance0.5 M
45sodium azidenatural abundance0.03 %
46magnesium chloridenatural abundance1 mM
47TCEPnatural abundance1 mM
48D2Onatural abundance7 %
Sample #7

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
49SrcKDU-98% 15N; U-60% 2H]0.3-0.6 mM
50Imatinib/Gleevecnatural abundance0.45-0.9 mM
51TRISnatural abundance20 mM
52sodium choridenatural abundance0.5 M
53sodium azidenatural abundance0.03 %
54magnesium chloridenatural abundance1 mM
55TCEPnatural abundance1 mM
56D2Onatural abundance7 %
Sample #8

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
57SrcKD[U-99% 13C; U-98% 15N; U-92% 2H]0.3-0.6 mM
58Imatinib/Gleevecnatural abundance0.45-0.9 mM
59TRISnatural abundance20 mM
60sodium choridenatural abundance0.5 M
61sodium azidenatural abundance0.03 %
62magnesium chloridenatural abundance1 mM
63TCEPnatural abundance1 mM
64D2Onatural abundance7 %
Sample #9

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 293 (±0.1) K, pH 8.0 (±0.1)


#NameIsotope labelingTypeConcentration
65SrcKD[U-99% 13C; U-98% 15N; U-92% 2H]0.3-0.6 mM
66Imatinib/Gleevecnatural abundance0.45-0.9 mM
67sodium phosphatenatural abundance20 mM
68sodium choridenatural abundance0.5 M
69sodium azidenatural abundance0.03 %
70TCEPnatural abundance1 mM
71D2Onatural abundance7 %

LACS Plot; CA
Referencing offset: 0.32 ppm, Outliers: 2 Detail
LACS Plot; CB
Referencing offset: 0.32 ppm, Outliers: 2 Detail
LACS Plot; CO
Referencing offset: 0.03 ppm, Outliers: 1 Detail
Release date
2011-05-03
Citation
Backbone assignment of the tyrosine kinase Src catalytic domain in complex with imatinib
Campos-Olivas, R., Marenchino, M., Scapozza, L., Gervasio, F.L.
Biomol. NMR Assign. (2011), 5, 221-224, PubMed 21523440 , DOI 10.1007/s12104-011-9304-7 ,
Related entities 1. SrcKD, : 1 : 24 : 4 : 35 : 137 entities Detail
Interaction partners 1. SrcKD, : 17 interactors Detail
Keywords Src NMR Assignment