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BMRB: 16467

2KNH

The Solution structure of the eTAFH domain of AML1-ETO complexed with HEB peptide

Authors

Park, S., Cierpicki, T., Tonelli, M., Bushweller, J.H.

Assembly

AML1-ETO/HEB peptide complex

Entity

1. AML1-ETO/HEB peptide complex, entity 1 (polymer, Thiol state: all free), 103 monomers, 11608.33 Da Detail

GAMGSGARQL SKLKRFLTTL QQFGNDISPE IGERVRTLVL GLVNSTLTIE EFHSKLQEAT NFPLRPFVIP FLKANLPLLQ RELLHCARLA KQNPAQYLAQ HEQ

2. AML1-ETO/HEB peptide complex, entity 2 (polymer, Thiol state: not present), 18 monomers, 1989.204 Da Detail

IGTDKELSDL LDFSAMFS

Total weight

13597.534 Da

Max. entity weight

11608.33 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.3 %, Completeness: 83.2 %, Completeness (bb): 94.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.2 % (1206 of 1450)	83.6 % (633 of 757)	81.7 % (461 of 564)	86.8 % (112 of 129)
Backbone	94.7 % (676 of 714)	96.3 % (234 of 243)	93.3 % (332 of 356)	95.7 % (110 of 115)
Sidechain	73.9 % (628 of 850)	76.7 % (394 of 514)	72.0 % (232 of 322)	14.3 % (2 of 14)
Aromatic	30.0 % (30 of 100)	60.0 % (30 of 50)	0.0 % (0 of 50)
Methyl	92.8 % (141 of 152)	92.1 % (70 of 76)	93.4 % (71 of 76)

1. entity 1

GAMGSGARQL SKLKRFLTTL QQFGNDISPE IGERVRTLVL GLVNSTLTIE EFHSKLQEAT NFPLRPFVIP FLKANLPLLQ RELLHCARLA KQNPAQYLAQ HEQ

2. entity 2

IGTDKELSDL LDFSAMFS

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

Protein Blocks Logo

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

Release date

2009-12-10

Citation

Structure of the AML1-ETO eTAFH domain-HEB peptide complex and its contribution to AML1-ETO activity
Park, S., Chen, W., Cierpicki, T., Tonelli, M., Cai, X., Speck, N.A., Bushweller, J.H.
Blood (2009), 113, 3558-3567, PubMed 19204326 , DOI 10.1182/blood-2008-06-161307 , Abstract

Related entities 1. AML1-ETO/HEB peptide complex, entity 1, : 1 : 6 : 20 entities Detail

Related entities 2. AML1-ETO/HEB peptide complex, entity 2, : 1 : 7 : 5 : 1 : 11 entities Detail

Interaction partners 1. AML1-ETO/HEB peptide complex, entity 1, : 2 interactors Detail

More details for 2 interactors identified by 1 citations

Interaction partners 2. AML1-ETO/HEB peptide complex, entity 2, : 164 interactors Detail

More details for 164 interactors identified by 21 citations

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

3 3D CBCA(CO)NH

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

4 3D HNCACB

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

5 3D HCCH-TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

6 3D HNHA

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

7 3D HNCO

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

8 3D 1H-15N NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

9 3D 1H-13C NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 303 K, pH 6

#	Name	Isotope labeling	Type	Concentration
1	Bis-Tris	natural abundance		25 mM
2	EDTA	natural abundance		1 mM
3	sodium chloride	natural abundance		350 mM
4	H2O	natural abundance		95 %
5	D2O	natural abundance		5 %

NMR combined restraints 5 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_16467_2knh.nef
Input source #2: Coordindates	2knh.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

------270-------280-------290-------300-------310-------320-------330-------340-------350-------360-
GAMGSGARQLSKLKRFLTTLQQFGNDISPEIGERVRTLVLGLVNSTLTIEEFHSKLQEATNFPLRPFVIPFLKANLPLLQRELLHCARLAKQNPAQYLAQ
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GAMGSGARQLSKLKRFLTTLQQFGNDISPEIGERVRTLVLGLVNSTLTIEEFHSKLQEATNFPLRPFVIPFLKANLPLLQRELLHCARLAKQNPAQYLAQ
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

---
HEQ
|||
HEQ
---

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

--------20--------
IGTDKELSDLLDFSAMFS
||||||||||||||||||
IGTDKELSDLLDFSAMFS
--------10--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	103	0	0	100.0
B	B	18	0	0	100.0

Content subtype: combined_16467_2knh.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1180		98.1 (chain: A, length: 103), 100.0 (chain: B, length: 18)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	2851 (1)	noe	99.0 (chain: A, length: 103), 100.0 (chain: B, length: 18)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	157 (157)	.	78.6 (chain: A, length: 103), 72.2 (chain: B, length: 18)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_5	OK	170 (170)	.	62.1 (chain: A, length: 103), 72.2 (chain: B, length: 18)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 98.1%
  - Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 616
  - ¹³C chemical shifts: 456
  - ¹⁵N chemical shifts: 108
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Redox state of CYS
- Peptide bond of PRO
- 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: 103, Sequence coverage: 99.0%
  - Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 100.0%
- Total number of restraints: 2660
- Weight of restraints: 1.0 (2660)
- Potential type of restraints: square-well-parabolic (2660)
- Range of distance target values: 2.3, 3.65 (Å)
- Histogram of distance target values
- Histogram of discrepancy in 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: 103, Sequence coverage: 78.6%
  - Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 72.2%
- Total number of restraints: 157
- Total number of restraints per polymer type: 157
- Weight of restraints: 1.0 (157)
- Potential type of restraints: square-well-parabolic (157)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_5

Status: OK
Experiment type: .

Sequence coverage of experimental data

Entity_assembly_ID: A, Chain length: 103, Sequence coverage: 62.1%

------270-------280-------290-------300-------310-------320-------330-------340-------350-------360-
GAMGSGARQLSKLKRFLTTLQQFGNDISPEIGERVRTLVLGLVNSTLTIEEFHSKLQEATNFPLRPFVIPFLKANLPLLQRELLHCARLAKQNPAQYLAQ
     |||||||||||||||||        ||||||||||||||   ||||||||||||         |||||||||||||||||||||           
.....GARQLSKLKRFLTTLQQ........IGERVRTLVLGLVN...TIEEFHSKLQEA.........IPFLKANLPLLQRELLHCARL           
------270-------280-------290-------300-------310-------320-------330-------340-------350           

---
HEQ

Entity_assembly_ID: B, Chain length: 18, Sequence coverage: 72.2%

--------20--------
IGTDKELSDLLDFSAMFS
   |||||||||||||  
...DKELSDLLDFSAM  
--------20------

Total number of restraints: 170
Potential type of restraints: undefined (170)
Range of observed RDC values: 100.0, -100.0 (Hz)
RDC restraints per residue
- Chain_ID: A
  None
- Chain_ID: B
  None

Keywords AML1-ETO, eTAFH, HEB