BMRB: 11093

Solution structure of the BTK motif of tyrosine-protein kinase ITK from human

Authors

Kigawa, T., Li, H., Tochio, N., Koshiba, S., Watanabe, S., Harada, T., Yokoyama, S.

Assembly

Tyrosine-protein kinase ITK/TSK (E.C.2.7.10.2)

Entity

1. BTK motif (polymer, Thiol state: all other bound), 64 monomers, 7148.962 Da Detail

GSSGSSGNNS LVPKYHPNFW MDGKWRCCSQ LEKLATGCAQ YDPTKNASKK PLPPTPEDNR RPLW

2. ZN (non-polymer), 65.409 Da

Total weight

7214.371 Da

Max. entity weight

7148.962 Da

Entity Connection

na 4 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	na	sing	1:HIS16:ND1	2:ZN1:ZN
2	na	sing	1:CYS27:SG	2:ZN1:ZN
3	na	sing	1:CYS28:SG	2:ZN1:ZN
4	na	sing	1:CYS38:SG	2:ZN1:ZN

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 87.5 %, Completeness: 86.6 %, Completeness (bb): 82.9 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C	15N
All	86.6 % (646 of 746)	87.4 % (347 of 397)	88.0 % (249 of 283)	75.8 % (50 of 66)
Backbone	82.9 % (305 of 368)	81.6 % (102 of 125)	84.5 % (158 of 187)	80.4 % (45 of 56)
Sidechain	90.4 % (395 of 437)	90.1 % (245 of 272)	93.5 % (145 of 155)	50.0 % (5 of 10)
Aromatic	80.3 % (53 of 66)	81.8 % (27 of 33)	83.3 % (25 of 30)	33.3 % (1 of 3)
Methyl	100.0 % (36 of 36)	100.0 % (18 of 18)	100.0 % (18 of 18)

1. BTK motif

GSSGSSGNNS LVPKYHPNFW MDGKWRCCSQ LEKLATGCAQ YDPTKNASKK PLPPTPEDNR RPLW

Show sample condition

Sample

Solvent system 90% H2O, 10% D2O, Pressure 1 (±0.001) atm, Temperature 296 (±0.1) K, pH 7.0 (±0.05), Details 1.12mM BTK motif [U-15N, 13C], 20mM d-Tris-HCl(pH7.0), 100mM NaCl, 1mM d-DTT, 0.02% NaN3, 90% H2O, 10% D2O ZnCl2 50 uM (micro-molar) and IDA 1 mM(mili-molar)

#	Name	Isotope labeling	Type	Concentration
1	BTK motif	[U-13C; U-15N]	protein	1.12 mM
2	TRIS	[U-2H]	buffer	20 mM
3	sodium chloride	natural abundance	salt	100 mM
4	DTT	[U-2H]	salt	1 mM
5	sodium azide	natural abundance	salt	0.02 %
6	ZnCl2	natural abundance	salt	50 uM
7	IDA	natural abundance	salt	1 mM
8	H2O		solvent	90 %
9	D2O		solvent	10 %

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LACS Plot; CA

Referencing offset: -0.08 ppm, Outliers: 2 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	null	indirect	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; CB

Referencing offset: -0.08 ppm, Outliers: 2 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	null	indirect	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; HA

Referencing offset: 0.06 ppm, Outliers: 1 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	null	indirect	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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LACS Plot; CO

Referencing offset: 0.38 ppm, Outliers: 2 Detail

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Chemical shift reference

Atom type	Mol. common name	Atom group	Value	Ref. method	Ref. type	Shift ratio
13C	DSS	methyl protons	0.0 ppm	null	indirect	0.2514495
1H	DSS	methyl protons	0.0 ppm	null	indirect	1.0
15N	DSS	methyl protons	0.0 ppm	null	indirect	0.1013291

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Protein Blocks Logo

Calculated from 20 models in PDB: 2E6I, Strand ID: A Detail

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Release date

2011-01-18

Citation

Dynamics of the Tec-family tyrosine kinase SH3 domains
Li, H., Tochio, N., Koshiba, S., Watanabe, S., Harada, T., Kigawa, T., Yokoyama, S.
Protein Sci. (2016), 25, 852-864, PubMed 26808198 , DOI 10.1002/pro.2887 , Abstract

Related entities 1. BTK motif, : 1 : 30 entities Detail

Interaction partners 1. BTK motif, : 10 interactors Detail

Experiments performed 2 experiments Detail