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BMRB: 25081

2MRJ

Fyn SH2 bound

Authors

Huculeci, R., Buts, L., Lenaerts, T., van Nuland, N.AJ.

Assembly

Fyn SH2 bound

Entity

1. Fyn SH2 bound (polymer), 112 monomers, 12907.54 Da Detail

SSGLVPRGSH MEWYFGKLGR KDAERQLLSF GNPRGTFLIR ESETTKGAYS LSIRDWDDMK GDHVKHYKIR KLDNGGYYIT TRAQFETLQQ LVQHYSERAA GLCCRLVVPC HK

Formula weight

12907.54 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 96.2 %, Completeness (bb): 98.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.2 % (1279 of 1330)	95.4 % (665 of 697)	96.7 % (498 of 515)	98.3 % (116 of 118)
Backbone	98.3 % (655 of 666)	98.3 % (228 of 232)	98.5 % (320 of 325)	98.2 % (107 of 109)
Sidechain	94.8 % (725 of 765)	94.0 % (437 of 465)	95.9 % (279 of 291)	100.0 % (9 of 9)
Aromatic	87.9 % (116 of 132)	87.9 % (58 of 66)	87.5 % (56 of 64)	100.0 % (2 of 2)
Methyl	100.0 % (102 of 102)	100.0 % (51 of 51)	100.0 % (51 of 51)

1. FynSH2 bound

SSGLVPRGSH MEWYFGKLGR KDAERQLLSF GNPRGTFLIR ESETTKGAYS LSIRDWDDMK GDHVKHYKIR KLDNGGYYIT TRAQFETLQQ LVQHYSERAA GLCCRLVVPC HK

Show sample condition

Sample

Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

LACS Plot; CA

Referencing offset: -0.38 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.38 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.01 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: 0.32 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 18 models in PDB: 2MRJ, Strand ID: A Detail

Release date

2015-07-12

Citation

Dynamically coupled residues within the SH2 domain of FYN are key to unlock its activity
Huculeci, R., Cilia, E., Buts, L., Houben, K., van Nuland, N.AJ., Lenaerts, T.
Not known

Related entities 1. Fyn SH2 bound, : 1 : 1 : 14 : 293 entities Detail

Interaction partners 1. Fyn SH2 bound, : 102 interactors Detail

More details for 102 interactors identified by 56 citations

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

2 2D 1H-13C HSQC

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

3 2D 1H-1H TOCSY

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

4 2D 1H-1H NOESY

Instrument

Varian Varian NMR Systems - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

5 3D CBCA(CO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

6 3D C(CO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

7 3D HNCO

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

8 3D HNCACB

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

9 3D HBHA(CO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

10 3D H(CCO)NH

Instrument

Varian Varian NMR Systems - 600 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

11 3D 1H-15N NOESY

Instrument

Varian Varian NMR Systems - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

12 3D 1H-13C NOESY

Instrument

Varian Varian NMR Systems - 800 MHz

Sample

State isotropic, Solvent system 93% H2O/7% D2O, Pressure 1 atm, Temperature 298 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	FynSH2 bound	[U-99% 13C; U-99% 15N]		1 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_25081_2mrj.nef
Input source #2: Coordindates	2mrj.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

---140-----150-------160-------170-------180-------190-------200-------210-------220-------230------
SSGLVPRGSHMEWYFGKLGRKDAERQLLSFGNPRGTFLIRESETTKGAYSLSIRDWDDMKGDHVKHYKIRKLDNGGYYITTRAQFETLQQLVQHYSERAA
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SSGLVPRGSHMEWYFGKLGRKDAERQLLSFGNPRGTFLIRESETTKGAYSLSIRDWDDMKGDHVKHYKIRKLDNGGYYITTRAQFETLQQLVQHYSERAA
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-240--------
GLCCRLVVPCHK
||||||||||||
GLCCRLVVPCHK
-------110--

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	112	0	0	100.0

Content subtype: combined_25081_2mrj.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1280		100.0 (chain: A, length: 112)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	2934 (1)	noe	89.3 (chain: A, length: 112)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	163 (163)	.	88.4 (chain: A, length: 112)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 668
  - ¹³C chemical shifts: 497
  - ¹⁵N chemical shifts: 115
- 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 89.3%
- Total number of restraints: 2917
- Weight of restraints: 1.0 (2917)
- Potential type of restraints: square-well-parabolic (2917)
- Range of distance target values: 2.03, 3.65 (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: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 112, Sequence coverage: 88.4%
- Total number of restraints: 163
- Total number of restraints per polymer type: 163
- Weight of restraints: 1.0 (163)
- Potential type of restraints: square-well-parabolic (163)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords Fyn kinase, SH2 domian, Src kinase