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BMRB: 19966

2N34

Structure and function of the JAK interaction region in the intrinsically disordered N-terminus of SOCS5

Authors

Chandrashekaran, I.R., Mohanty, B., Linossi, E.M., Dagley, L.F., Murphy, J.M., Nicholson, S.E., Babon, J.J., Norton, R.S.

Assembly

N-terminus of SOCS5

Entity

1. N-terminus of SOCS5 (polymer, Thiol state: all free), 70 monomers, 8100.387 Da Detail

RSLRQRLQDT VGLCFPMRTY SKQSKPLFSN KRKIHLSELM LEKCPFPAGS DLAQKWHLIK QHTAPVSPHS

Formula weight

8100.387 Da

Source organism

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 80.1 %, Completeness (bb): 82.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	80.1 % (693 of 865)	84.8 % (390 of 460)	71.3 % (238 of 334)	91.5 % (65 of 71)
Backbone	82.8 % (338 of 408)	96.3 % (131 of 136)	69.2 % (144 of 208)	98.4 % (63 of 64)
Sidechain	80.6 % (423 of 525)	79.9 % (259 of 324)	83.5 % (162 of 194)	28.6 % (2 of 7)
Aromatic	51.5 % (34 of 66)	51.5 % (17 of 33)	50.0 % (16 of 32)	100.0 % (1 of 1)
Methyl	90.6 % (58 of 64)	87.5 % (28 of 32)	93.8 % (30 of 32)

1. entity

RSLRQRLQDT VGLCFPMRTY SKQSKPLFSN KRKIHLSELM LEKCPFPAGS DLAQKWHLIK QHTAPVSPHS

Show sample condition

Sample

Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

LACS Plot; CA

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.04 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.08 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2N34, Strand ID: A Detail

Release date

2015-05-17

Citation

Structure and Functional Characterization of the Conserved JAK Interaction Region in the Intrinsically Disordered N-Terminus of SOCS5
Chandrashekaran, I.R., Mohanty, B., Linossi, E.M., Dagley, L.F., Murphy, J.M., Nicholson, S.E., Babon, J.J., Norton, R.S.
Biochemistry (2015), 54, 4672-4682, PubMed 26173083 , DOI 10.1021/acs.biochem.5b00619 , Abstract

Related entities 1. N-terminus of SOCS5, : 6 : 12 entities Detail

Interaction partners 1. N-terminus of SOCS5, : 6 interactors Detail

More details for 6 interactors identified by 5 citations

Experiments performed 12 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

3 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

4 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

5 3D HN(CO)CA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

6 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

7 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

8 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

10 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

11 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

12 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 94% H2O/6% D2O, Pressure 1 atm, Temperature 303 K, pH 4.5

#	Name	Isotope labeling	Type	Concentration
1	SOCS5 JIR	[U-100% 13C; U-100% 15N]		0.3 mM
2	TCEP	natural abundance		5 mM
3	Sodium Citrate	natural abundance		20 mM
4	sodium azide	natural abundance		0.02 %
5	D2O	[U-100% 2H]		6 %
6	H2O	natural abundance		94 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19966_2n34.nef
Input source #2: Coordindates	2n34.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

---180-------190-------200-------210-------220-------230-------240----
RSLRQRLQDTVGLCFPMRTYSKQSKPLFSNKRKIHLSELMLEKCPFPAGSDLAQKWHLIKQHTAPVSPHS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
RSLRQRLQDTVGLCFPMRTYSKQSKPLFSNKRKIHLSELMLEKCPFPAGSDLAQKWHLIKQHTAPVSPHS
--------10--------20--------30--------40--------50--------60--------70

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	70	0	0	100.0

Content subtype: combined_19966_2n34.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	687		100.0 (chain: A, length: 70)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	563 (1)	noe	97.1 (chain: A, length: 70)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	285 (285)	.	100.0 (chain: A, length: 70)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 100.0%
- Total number of assignments
  - ¹³C chemical shifts: 232
  - ¹H chemical shifts: 392
  - ¹⁵N chemical shifts: 63
- 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: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 97.1%
- Total number of restraints: 563
- Weight of restraints: 1.0 (563)
- Potential type of restraints: upper-bound-parabolic (563)
- Range of distance target values: 2.4, 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

Dihedral angle restraints

Saveframe: DYANA/DIANA_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 70, Sequence coverage: 100.0%
- Total number of restraints: 285
- Total number of restraints per polymer type: 285
- Weight of restraints: 1.0 (285)
- Potential type of restraints: square-well-parabolic (285)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords IUP, JAK interaction region, Suppressors of cytokine signalling