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BMRB: 18694

2LXS

Allosteric communication in the KIX domain proceeds through dynamic re-packing of the hydrophobic core

Authors

Bruschweiler, S., Schanda, P., Konrat, R., Tollinger, M.

Assembly

KIX domain complex

Entity

1. KIX 1 (polymer, Thiol state: not present), 87 monomers, 10331.68 Da Detail

GVRKGWHEHV TQDLRSHLVH KLVQAIFPTP DPAALKDRRM ENLVAYAKKV EGDMYESANS RDEYYHLLAE KIYKIQKELE EKRRSRL

2. KIX 2 (polymer, Thiol state: not present), 19 monomers, 2060.327 Da Detail

DAGNILPSDI MDFVLKNTP

Total weight

12392.007 Da

Max. entity weight

10331.68 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 99.1 %, Completeness: 86.6 %, Completeness (bb): 97.0 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	86.6 % (1110 of 1282)	83.6 % (564 of 675)	88.0 % (438 of 498)	99.1 % (108 of 109)
Backbone	97.0 % (607 of 626)	98.1 % (207 of 211)	95.2 % (299 of 314)	100.0 % (101 of 101)
Sidechain	78.6 % (596 of 758)	76.9 % (357 of 464)	81.1 % (232 of 286)	87.5 % (7 of 8)
Aromatic	73.9 % (68 of 92)	78.3 % (36 of 46)	68.9 % (31 of 45)	100.0 % (1 of 1)
Methyl	96.5 % (110 of 114)	96.5 % (55 of 57)	96.5 % (55 of 57)

1. KIX 1

GVRKGWHEHV TQDLRSHLVH KLVQAIFPTP DPAALKDRRM ENLVAYAKKV EGDMYESANS RDEYYHLLAE KIYKIQKELE EKRRSRL

2. KIX 2

DAGNILPSDI MDFVLKNTP

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

Protein Blocks Logo

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

Release date

2013-06-03

Citation

Allosteric communication in the KIX domain proceeds through dynamic repacking of the hydrophobic core
Bruschweiler, S., Konrat, R., Tollinger, M.
ACS Chem. Biol. (2013), 8, 1600-1610, PubMed 23651431 , DOI 10.1021/cb4002188 , Abstract

Related entities 1. KIX 1, : 6 : 23 entities Detail

Related entities 2. KIX 2, : 1 : 1 : 3 : 2 entities Detail

Interaction partners 1. KIX 1, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Interaction partners 2. KIX 2, : 3 interactors Detail

More details for 3 interactors identified by 3 citations

Experiments performed 9 experiments Detail

1 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

2 3D 1H-15N NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

3 3D 1H-15N TOCSY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

4 3D HNCO

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

5 3D HNCA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

6 3D HNCACB

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

7 3D HN(CO)CA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

8 3D CBCA(CO)NH

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

9 2D 1H-15N HSQC

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 300 K, pH 5.8

#	Name	Isotope labeling	Type	Concentration
1	KIX_1	[U-100% 13C; U-100% 15N]		1 mM
2	KIX_2	[U-100% 13C; U-100% 15N]		2 mM
3	sodium chloride	natural abundance		25 mM
4	potassium phosphate	natural abundance		50 mM
5	sodium azide	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O	natural abundance		10 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18694_2lxs.nef
Input source #2: Coordindates	2lxs.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

--590-------600-------610-------620-------630-------640-------650-------660-------670--
GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GVRKGWHEHVTQDLRSHLVHKLVQAIFPTPDPAALKDRRMENLVAYAKKVEGDMYESANSRDEYYHLLAEKIYKIQKELEEKRRSRL
--------10--------20--------30--------40--------50--------60--------70--------80-------

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

840-----850--------
DAGNILPSDIMDFVLKNTP
|||||||||||||||||||
DAGNILPSDIMDFVLKNTP
--------10---------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	87	0	0	100.0
B	B	19	0	0	100.0

Content subtype: combined_18694_2lxs.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1100		100.0 (chain: A, length: 87), 94.7 (chain: B, length: 19)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1138 (1)	noe	98.9 (chain: A, length: 87), 89.5 (chain: B, length: 19)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	184 (184)	.	96.6 (chain: A, length: 87), 84.2 (chain: B, length: 19)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_4	OK	79 (79)	.	89.7 (chain: A, length: 87)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 19, Sequence coverage: 94.7%
- Total number of assignments
  - ¹H chemical shifts: 555
  - ¹³C chemical shifts: 437
  - ¹⁵N chemical shifts: 108
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- 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
  - Chain_ID: B

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 98.9%
  - Entity_assembly_ID: B, Chain length: 19, Sequence coverage: 89.5%
- Total number of restraints: 1137
- Weight of restraints: 1.0 (1137)
- Potential type of restraints: square-well-parabolic (1137)
- Range of distance target values: 1.46, 5.96 (Å)
- Histogram of distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 96.6%
  - Entity_assembly_ID: B, Chain length: 19, Sequence coverage: 84.2%
- Total number of restraints: 184
- Total number of restraints per polymer type: 184
- Weight of restraints: 1.0 (184)
- Potential type of restraints: square-well-parabolic (184)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_4
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 87, Sequence coverage: 89.7%
- Total number of restraints: 79
- Potential type of restraints: undefined (79)
- Range of observed RDC values: 100.0, -100.0 (Hz)
- RDC restraints per residue
  - Chain_ID: A
    None

Keywords binary complex, CREB binding protein, mixed-lineage leukemia activation domain