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BMRB: 36097

5XR1

Structure of FLN IG21 domain in complex with C-terminal peptide of beta-2

Authors

Chatterjee, D., Lu, L.Z., Bhattacharjya, S.

Assembly

FLN IG21 domain

Entity

1. FLN IG21 domain (polymer, Thiol state: all free), 116 monomers, 11705.77 Da Detail

PLFKSATTTV MNGASGSGAS GSGGAHKVRA GGPGLERAEA GVPAEFSIWT REAGAGGLAI AVEGPSKAEI SFEDRKDGSC GVAYVVQEPG DYEVSVKFNE EHIPDSPFVV PVASPS

Formula weight

11705.77 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 78.4 %, Completeness: 46.5 %, Completeness (bb): 65.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	46.5 % (561 of 1206)	48.4 % (299 of 618)	36.5 % (174 of 477)	79.3 % (88 of 111)
Backbone	65.3 % (443 of 678)	76.7 % (184 of 240)	51.7 % (171 of 331)	82.2 % (88 of 107)
Sidechain	30.6 % (192 of 627)	30.4 % (115 of 378)	31.4 % (77 of 245)	0.0 % (0 of 4)
Aromatic	7.0 % (6 of 86)	14.0 % (6 of 43)	0.0 % (0 of 42)	0.0 % (0 of 1)
Methyl	43.0 % (49 of 114)	59.6 % (34 of 57)	26.3 % (15 of 57)

1. FLN IG21 domain

PLFKSATTTV MNGASGSGAS GSGGAHKVRA GGPGLERAEA GVPAEFSIWT REAGAGGLAI AVEGPSKAEI SFEDRKDGSC GVAYVVQEPG DYEVSVKFNE EHIPDSPFVV PVASPS

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 300 uM [U-13C; U-15N] FLN IG21 domain, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FLN IG21 domain	[U-13C; U-15N]	protein	300 uM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %

LACS Plot; CA

Referencing offset: -0.5 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.5 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.06 ppm, Outliers: 5 Detail

Release date

2017-08-22

Citation

Structure of FLN IG21 domain in complex with C-terminal peptide of beta-2
Chatterjee, D., Lu, L.Z., Bhattachrjya, S.

Related entities 1. FLN IG21 domain, : 1 : 14 : 77 entities Detail

Interaction partners 1. FLN IG21 domain, : 147 interactors Detail

More details for 147 interactors identified by 58 citations

Experiments performed 6 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 300 uM [U-13C; U-15N] FLN IG21 domain, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FLN IG21 domain	[U-13C; U-15N]	protein	300 uM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %

2 3D CBCA(CO)NH

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 300 uM [U-13C; U-15N] FLN IG21 domain, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FLN IG21 domain	[U-13C; U-15N]	protein	300 uM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %

3 3D HNCACB

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 300 uM [U-13C; U-15N] FLN IG21 domain, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FLN IG21 domain	[U-13C; U-15N]	protein	300 uM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %

4 3D 1H-15N NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 300 uM [U-13C; U-15N] FLN IG21 domain, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FLN IG21 domain	[U-13C; U-15N]	protein	300 uM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %

5 3D 1H-13C NOESY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 300 uM [U-13C; U-15N] FLN IG21 domain, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FLN IG21 domain	[U-13C; U-15N]	protein	300 uM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %

6 3D 1H-15N TOCSY

Instrument

Bruker AvanceIII - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.2, Details 300 uM [U-13C; U-15N] FLN IG21 domain, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	FLN IG21 domain	[U-13C; U-15N]	protein	300 uM
2	H2O	natural abundance	solvent	90 %
3	D2O	[U-2H]	solvent	10 %

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_36097_5xr1.nef
Input source #2: Coordindates	5xr1.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--------70--------80-
GSSHHHHHHSSGLVPRGSHPLFKSATTTVMNGASGSGASGSGGAHKVRAGGPGLERAEAGVPAEFSIWTREAGAGGLAIAVEGPSKAEISFEDRKDGSCG
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSSHHHHHHSSGLVPRGSHPLFKSATTTVMNGASGSGASGSGGAHKVRAGGPGLERAEAGVPAEFSIWTREAGAGGLAIAVEGPSKAEISFEDRKDGSCG
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------90-------100-------110------
VAYVVQEPGDYEVSVKFNEEHIPDSPFVVPVASPS
|||||||||||||||||||||||||||||||||||
VAYVVQEPGDYEVSVKFNEEHIPDSPFVVPVASPS
-------110-------120-------130-----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	135	0	0	100.0

Content subtype: combined_36097_5xr1.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	539		64.4 (chain: A, length: 135)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	Warning	1556 (1)	noe	72.6 (chain: A, length: 135)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 135, Sequence coverage: 64.4%
- Total number of assignments
  - ¹H chemical shifts: 293
  - ¹³C chemical shifts: 159
  - ¹⁵N chemical shifts: 87
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 135, Sequence coverage: 72.6%
- Total number of restraints: 1552
- Weight of restraints: 1.0 (1552)
- Potential type of restraints: upper-bound-parabolic (1552)
- Range of distance target values: 2.33, 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

Keywords Integrin, SIGNALING PROTEIN, cytosolic tail