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BMRB: 25377

2MWY

MDMX-P53

Authors

Assembly

MDMX-P53

Entity

1. MDMX-P53, entity 1 (polymer), 89 monomers, 10148.80 Da Detail

QINQVRPKLP LLKILHAAGA QGEMFTVKEV MHYLGQYIMV KQLYDQQEQH MVYCGGDLLG ELLGRQSFSV KDPSPLYDML RKNLVTLAT

2. MDMX-P53, entity 2 (polymer, Thiol state: not present), 15 monomers, 1806.964 Da Detail

SQETFSDLWK LLPEN

Total weight

11955.764 Da

Max. entity weight

10148.8 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.2 %, Completeness: 70.9 %, Completeness (bb): 13.8 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	70.9 % (471 of 664)	70.9 % (471 of 664)
Backbone	13.8 % (29 of 210)	13.8 % (29 of 210)
Sidechain	97.4 % (442 of 454)	97.4 % (442 of 454)
Aromatic	100.0 % (47 of 47)	100.0 % (47 of 47)
Methyl	100.0 % (62 of 62)	100.0 % (62 of 62)

1. entity 1

QINQVRPKLP LLKILHAAGA QGEMFTVKEV MHYLGQYIMV KQLYDQQEQH MVYCGGDLLG ELLGRQSFSV KDPSPLYDML RKNLVTLAT

2. entity 2

SQETFSDLWK LLPEN

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

Protein Blocks Logo

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

Release date

2016-01-24

Citation

Monitoring ligand-induced protein ordering in drug discovery
Grace, C., Kriwacki, R., Ban, D.
J. Mol. Biol. (2016), PubMed 26812210 , DOI 10.1016/j.jmb.2016.01.016 , Abstract

Related entities 1. MDMX-P53, entity 1, : 2 : 1 : 24 entities Detail

Related entities 2. MDMX-P53, entity 2, : 1 : 2 entities Detail

Interaction partners 1. MDMX-P53, entity 1, : 29 interactors Detail

More details for 29 interactors identified by 12 citations

Experiments performed 14 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

2 2D 1H-15N HSQC

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

3 2D 1H-13C HSQC aliphatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

4 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

6 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

7 3D HNCA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

8 3D HCCH-TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

9 3D H(CCO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 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 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

11 3D 1H-15N NOESY

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

12 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

13 2D 1H-1H TOCSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	D2O	natural abundance		10 %

14 2D 1H-1H NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.0

#	Name	Isotope labeling	Type	Concentration
1	entity_1	[U-100% 13C; U-100% 15N]		1.0 mM
2	entity_2	natural abundance		1.2 mM
3	H2O	natural abundance		90 %
4	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	combined_25377_2mwy.nef
Input source #2: Coordindates	2mwy.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---------
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT

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

---120---------
SQETFSDLWKLLPEN
|||||||||||||||
SQETFSDLWKLLPEN
--------10-----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	89	0	0	100.0
B	B	15	0	0	100.0

Content subtype: combined_25377_2mwy.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	451		92.1 (chain: A, length: 89), 100.0 (chain: B, length: 15)
1	Distance restraints	DYANA/DIANA_distance_constraints_2	OK	1643 (1)	noe	98.9 (chain: A, length: 89), 93.3 (chain: B, length: 15)
2	Distance restraints	DYANA/DIANA_distance_constraints_4	Warning	88 (1)	hbond	44.9 (chain: A, length: 89)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_3	OK	86 (86)	.	73.0 (chain: A, length: 89)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 92.1%
  - Entity_assembly_ID: B, Chain length: 15, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 451
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Histogram of normalized assigned chemical shifts

Distance restraints

Saveframe: DYANA/DIANA_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 98.9%
  - Entity_assembly_ID: B, Chain length: 15, Sequence coverage: 93.3%
- Total number of restraints: 1636
- Weight of restraints: 1.0 (1636)
- Potential type of restraints: upper-bound-parabolic (1636)
- 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
  - Chain_ID: B
- Distance restraints on contact map
- Saveframe: DYANA/DIANA_distance_constraints_4
  - Status: Warning
  - Experiment type: hbond
  - Sequence coverage of experimental data
    - Entity_assembly_ID: A, Chain length: 89, Sequence coverage: 44.9%
  - Total number of restraints: 88
  - Weight of restraints: 1.0 (88)
  - Potential type of restraints: upper-bound-parabolic (88)
  - Range of distance target values: 1.8, 3.0 (Å)
  - Histogram of distance target values
  - Histogram of discrepancy in distance target values
  - Distance restraints per residue
    - Chain_ID: A
    - Chain_ID: B
      None
  - 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: 89, Sequence coverage: 73.0%
- Total number of restraints: 86
- Total number of restraints per polymer type: 86
- Weight of restraints: 1.0 (86)
- Potential type of restraints: square-well-parabolic (86)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords MDMX, P53 peptide