BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	97.0 % (746 of 769)	98.8 % (396 of 401)	94.3 % (282 of 299)	98.6 % (68 of 69)
Backbone	96.1 % (371 of 386)	100.0 % (131 of 131)	92.3 % (179 of 194)	100.0 % (61 of 61)
Sidechain	98.2 % (437 of 445)	98.1 % (265 of 270)	98.8 % (165 of 167)	87.5 % (7 of 8)
Aromatic	98.6 % (71 of 72)	100.0 % (36 of 36)	97.1 % (33 of 34)	100.0 % (2 of 2)
Methyl	98.4 % (63 of 64)	100.0 % (32 of 32)	96.9 % (31 of 32)

1. entity

GPLGSPEETV VIALYDYQTN DPQELALRRN EEYCLLDSSE IHWWRVQDRN GHEGYVPSSY LVEKSP

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

Sample #2

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
6	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
7	D2O	[U-99.98% 2H]	100 %
8	DSS	natural abundance	0.2 (±0.02) mM
9	potassium phosphate	natural abundance	20 (±1.0) mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.17 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.17 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: -0.03 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.4 ppm, Outliers: 2 Detail

Protein Blocks Logo

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

Release date

2011-12-15

Citation

The SH3 domains of the protein kinases ITK and LCK compete for adjacent sites on T cell-specific adapter protein
Andersen, T., Kristiansen, P.E., Huszenicza, Z., Johansson, M.U., Gopalakrishnan, R.P., Kjelstrup, H., Boyken, S., Sundvold-Gjerstad, V., Granum, S., Sorli, M., Backe, P.H., Fulton, D.B., Karlsson, B.G., Andreotti, A.H., Spurkland, A.
J. Biol. Chem. (2019), 294, 15480-15494, PubMed 31484725 , DOI 10.1074/jbc.RA119.008318 , Abstract

Related entities 1. ITK-SH3, : 1 : 3 : 243 entities Detail

Interaction partners 1. ITK-SH3, : 12 interactors Detail

More details for 12 interactors identified by 11 citations

Experiments performed 25 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

3 3D 1H-15N NOESY

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

4 3D HNCO

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

5 3D CBCA(CO)NH

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

6 3D HNCA

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

7 3D HNCACB

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

8 3D HBHA(CO)NH

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

9 3D HN(CO)CA

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

10 3D HBHANH

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

11 3D HN(CA)CO

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

12 3D C(CO)NH

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

13 3D H(CCO)NH

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

14 2D 1H-13C HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

15 2D 1H-13C HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
6	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
7	D2O	[U-99.98% 2H]	100 %
8	DSS	natural abundance	0.2 (±0.02) mM
9	potassium phosphate	natural abundance	20 (±1.0) mM

16 3D HCCH-TOCSY

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
6	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
7	D2O	[U-99.98% 2H]	100 %
8	DSS	natural abundance	0.2 (±0.02) mM
9	potassium phosphate	natural abundance	20 (±1.0) mM

17 3D CCH-TOCSY

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
6	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
7	D2O	[U-99.98% 2H]	100 %
8	DSS	natural abundance	0.2 (±0.02) mM
9	potassium phosphate	natural abundance	20 (±1.0) mM

18 3D 1H-13C NOESY

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
6	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
7	D2O	[U-99.98% 2H]	100 %
8	DSS	natural abundance	0.2 (±0.02) mM
9	potassium phosphate	natural abundance	20 (±1.0) mM

19 2D 1H-15N HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 293 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

20 2D 1H-15N HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 288 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

21 2D 1H-15N HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

22 2D 1H-15N HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

23 2D 1H-15N HSQC

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 308 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

24 1H

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
1	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
2	H2O	natural abundance	95 %
3	D2O	[U-98% 2H]	5 %
4	DSS	natural abundance	0.2 (±0.02) mM
5	potassium phosphate	natural abundance	20 (±1.0) mM

25 1H

Instrument

Bruker Avance II - 600 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5 (±0.05)

#	Name	Isotope labeling	Concentration
6	ITK-SH3	[U-98% 13C; U-98% 15N]	1.0 (±0.1) mM
7	D2O	[U-99.98% 2H]	100 %
8	DSS	natural abundance	0.2 (±0.02) mM
9	potassium phosphate	natural abundance	20 (±1.0) mM

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_18119_2lmj.nef
Input source #2: Coordindates	2lmj.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	None
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

None

Non-standard residues

None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60------
GPLGSPEETVVIALYDYQTNDPQELALRRNEEYCLLDSSEIHWWRVQDRNGHEGYVPSSYLVEKSP
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GPLGSPEETVVIALYDYQTNDPQELALRRNEEYCLLDSSEIHWWRVQDRNGHEGYVPSSYLVEKSP

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	66	0	0	100.0

Content subtype: combined_18119_2lmj.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	738		100.0 (chain: A, length: 66)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	1652 (1)	noe	98.5 (chain: A, length: 66)
2	Distance restraints	DYANA/DIANA_distance_constraints_4	Warning	80 (1)	hbond	42.4 (chain: A, length: 66)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	80 (80)	.	90.9 (chain: A, length: 66)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 66, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 395
  - ¹³C chemical shifts: 276
  - ¹⁵N chemical shifts: 67
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	401	395	98.5
¹³C chemical shifts	299	276	92.3
¹⁵N chemical shifts	73	67	91.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	131	130	99.2
¹³C chemical shifts	132	111	84.1
¹⁵N chemical shifts	61	60	98.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	270	265	98.1
¹³C chemical shifts	167	165	98.8
¹⁵N chemical shifts	12	7	58.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	32	100.0
¹³C chemical shifts	32	31	96.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	36	36	100.0
¹³C chemical shifts	34	33	97.1
¹⁵N chemical shifts	2	2	100.0

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 66, Sequence coverage: 98.5%
- Total number of restraints: 1652
- Weight of restraints: 1.0 (1652)
- Potential type of restraints: upper-bound-parabolic (1652)
- Range of distance target values: 2.37, 5.5 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map
- Saveframe: DYANA/DIANA_distance_constraints_4
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 66, Sequence coverage: 42.4%
  - Total number of restraints: 80
  - Weight of restraints: 1.0 (80)
  - Potential type of restraints: upper-bound-parabolic (80)
  - Range of distance target values: 1.8, 3.0 (Å)
  - Histogram of distance target values
  - Histogram of discrepancy in distance target values
  - Distance restraints per residue
    - Chain_ID: A
  - Distance restraints on contact map

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 66, Sequence coverage: 90.9%
- Total number of restraints: 80
- Total number of restraints per polymer type: 80
- Weight of restraints: 1.0 (80)
- Potential type of restraints: square-well-parabolic (80)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords ITK-SH3

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Found 1 Document (0.666 seconds)

BMRB: 18119

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. ITK-SH3, : 1 : 3 : 243 entities Detail

Interaction partners 1. ITK-SH3, : 12 interactors Detail

Experiments performed 25 experiments Detail

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