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BMRB: 18876

2MPS

Backbone 1H, 13C, and 15N Chemical Shift Assignments for Complex of MDM2(3-109) and p73 TAD(10-25)

Authors

Shin, J., Ha, J., Chi, S.

Assembly

Complex of MDM2(3-109) and p73 TAD(10-25)

Entity

1. Complex of MDM2(3-109) and p73 TAD(10-25), entity 1 (polymer), 107 monomers, 12260.12 Da Detail

NTNMSVPTDG AVTTSQIPAS EQETLVRPKP LLLKLLKSVG AQKDTYTMKE VLFYLGQYIM TKRLYDEKQQ HIVYCSNDLL GDLFGVPSFS VKEHRKIYTM IYRNLVV

2. Complex of MDM2(3-109) and p73 TAD(10-25), entity 2 (polymer, Thiol state: not present), 16 monomers, 1790.837 Da Detail

DGGTTFEHLW SSLEPD

Total weight

14050.957 Da

Max. entity weight

12260.12 Da

Source organism

Exptl. method

Refine. method

Simulated Annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.6 %, Completeness: 78.6 %, Completeness (bb): 81.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	78.6 % (1155 of 1470)	82.7 % (630 of 762)	70.9 % (411 of 580)	89.1 % (114 of 128)
Backbone	81.3 % (590 of 726)	92.3 % (228 of 247)	69.6 % (252 of 362)	94.0 % (110 of 117)
Sidechain	78.7 % (677 of 860)	78.1 % (402 of 515)	81.1 % (271 of 334)	36.4 % (4 of 11)
Aromatic	45.8 % (55 of 120)	61.7 % (37 of 60)	28.8 % (17 of 59)	100.0 % (1 of 1)
Methyl	96.6 % (143 of 148)	97.3 % (72 of 74)	95.9 % (71 of 74)

1. entity 1

NTNMSVPTDG AVTTSQIPAS EQETLVRPKP LLLKLLKSVG AQKDTYTMKE VLFYLGQYIM TKRLYDEKQQ HIVYCSNDLL GDLFGVPSFS VKEHRKIYTM IYRNLVV

2. entity 2

DGGTTFEHLW SSLEPD

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

Protein Blocks Logo

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

Release date

2015-05-31

Citation

Structural convergence of unstructured p53 family transactivation domains in MDM2 recognition
Shin, J., Ha, J., Lee, D., Ryu, K., Bae, K., Park, B., Park, S., Yi, G., Chi, S.
Cell Cycle (2015), 14, 533-543, PubMed 25591003 , DOI 10.1080/15384101.2014.998056 , Abstract

Related entities 1. Complex of MDM2(3-109) and p73 TAD(10-25), entity 1, : 1 : 7 entities Detail

Related entities 2. Complex of MDM2(3-109) and p73 TAD(10-25), entity 2, : 3 : 2 entities Detail

Interaction partners 2. Complex of MDM2(3-109) and p73 TAD(10-25), entity 2, : 31 interactors Detail

More details for 31 interactors identified by 21 citations

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 3D HNCO

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 3D HNCACB

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

6 3D HBHA(CO)NH

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

7 3D HCCH-TOCSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

8 3D HCCH-COSY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

10 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

11 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 283 K, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	MDM2(3-109)	[U-95% 13C; U-95% 15N]		0.9 mM
2	p73 TAD(10-25)	[U-95% 13C; U-95% 15N]		0.9 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

NMR combined restraints 6 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints, RDC restraints	combined_18876_2mps.nef
Input source #2: Coordindates	2mps.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--------90-------100--
NTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTM
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NTNMSVPTDGAVTTSQIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTM
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100

-------
IYRNLVV
|||||||
IYRNLVV
-------

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

-------310------
DGGTTFEHLWSSLEPD
||||||||||||||||
DGGTTFEHLWSSLEPD
--------10------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	107	0	0	100.0
B	B	16	0	0	100.0

Content subtype: combined_18876_2mps.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	nef_chemical_shift_list_assigned_chem_shift_list_1	Warning	1061		96.3 (chain: A, length: 107), 100.0 (chain: B, length: 16)
1	Distance restraints	CNS/XPLOR_distance_constraints_4	Warning	2314 (1)	noe	91.6 (chain: A, length: 107), 100.0 (chain: B, length: 16)
2	Distance restraints	CNS/XPLOR_distance_constraints_5	OK	56 (1)	hbond	40.2 (chain: A, length: 107)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	155 (155)	.	75.7 (chain: A, length: 107), 87.5 (chain: B, length: 16)
1	RDC restraints	CNS/XPLOR_dipolar_coupling_3	Warning	12 (12)	.	11.2 (chain: A, length: 107)

Assigned chemical shifts

Saveframe: nef_chemical_shift_list_assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 107, Sequence coverage: 96.3%
  - Entity_assembly_ID: B, Chain length: 16, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 566
  - ¹³C chemical shifts: 384
  - ¹⁵N chemical shifts: 111
- 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_4
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 107, Sequence coverage: 91.6%
  - Entity_assembly_ID: B, Chain length: 16, Sequence coverage: 100.0%
- Total number of restraints: 2311
- Weight of restraints: 1.0 (2311)
- Potential type of restraints: square-well-parabolic (2311)
- Range of distance target values: 1.18, 2.5 (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
- Saveframe: CNS/XPLOR_distance_constraints_5
  - Status: OK
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 107, Sequence coverage: 40.2%
  - Total number of restraints: 56
  - Weight of restraints: 1.0 (56)
  - Potential type of restraints: square-well-parabolic (56)
  - Range of distance target values: 1.2, 1.7 (Å)
  - Histogram of distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
  - 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: 107, Sequence coverage: 75.7%
  - Entity_assembly_ID: B, Chain length: 16, Sequence coverage: 87.5%
- Total number of restraints: 155
- Total number of restraints per polymer type: 155
- Weight of restraints: 1.0 (155)
- Potential type of restraints: square-well-parabolic (155)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A
  - Chain_ID: B

RDC restraints

Saveframe: CNS/XPLOR_dipolar_coupling_3
- Status: Warning
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 107, Sequence coverage: 11.2%
- Total number of restraints: 12
- Potential type of restraints: square-well-parabolic (12)
- Range of observed RDC values: -0.46, 0.58 (Hz)
- Histogram of observed RDC values
- RDC restraints per residue

Keywords Complex structure, MDM2, p53, p73 TAD