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BMRB: 19483

2MDC

Solution structure of the WW domain of HYPB

Authors

Assembly

WW domain of HYPB

Entity

1. WW domain of HYPB (polymer, Thiol state: not present), 48 monomers, 5528.059 Da Detail

GSKPKTIVLP PNWKTARDPE GKIYYYHVIT RQTQWDPPTW ESPGDDAS

Formula weight

5528.059 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.8 %, Completeness: 66.7 %, Completeness (bb): 89.1 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	66.7 % (383 of 574)	62.9 % (190 of 302)	65.8 % (148 of 225)	95.7 % (45 of 47)
Backbone	89.1 % (244 of 274)	89.1 % (82 of 92)	86.5 % (122 of 141)	97.6 % (40 of 41)
Sidechain	51.9 % (179 of 345)	51.4 % (108 of 210)	51.2 % (66 of 129)	83.3 % (5 of 6)
Aromatic	6.3 % (4 of 64)	6.3 % (2 of 32)	0.0 % (0 of 29)	66.7 % (2 of 3)
Methyl	76.3 % (29 of 38)	68.4 % (13 of 19)	84.2 % (16 of 19)

1. WW HYPB

GSKPKTIVLP PNWKTARDPE GKIYYYHVIT RQTQWDPPTW ESPGDDAS

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

LACS Plot; CA

Referencing offset: -0.13 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.13 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: 0.05 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.37 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 2MDC, Strand ID: A Detail

Release date

2014-02-11

Citation

Autoinhibitory structure of the WW domain of HYPB/SETD2 regulates its interaction with the proline-rich region of huntingtin
Gao, Y., Yang, H., Zhao, J., Jiang, Y., Hu, H.
Structure (2014), 22, 378-386, PubMed 24412394 , DOI 10.1016/j.str.2013.12.005 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 19488 released on 2014-03-20
    Title Solution structure of WW domain with polyproline stretch (PP2WW) of HYPB
  BMRB: 19487 released on 2014-02-11
    Title Solution structure of the PP2WW mutant (KPP2WW) of HYPB

Related entities 1. WW domain of HYPB, : 1 : 7 : 41 entities Detail

Interaction partners 1. WW domain of HYPB, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 9 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

2 3D HNHA

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

3 3D 1H-15N NOESY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

4 3D CBCA(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

5 3D HNCACB

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

6 3D HCCH-COSY

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

7 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

8 3D HNCO

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

9 3D C(CO)NH

Instrument

Bruker Avance - 600 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.0

#	Name	Isotope labeling	Type	Concentration
1	WW domain of HYPB	[U-99% 13C; U-99% 15N]		500 mM
2	H2O	natural abundance		95 %
3	D2O	natural abundance		5 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19483_2mdc.nef
Input source #2: Coordindates	2mdc.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------
GSKPKTIVLPPNWKTARDPEGKIYYYHVITRQTQWDPPTWESPGDDAS
||||||||||||||||||||||||||||||||||||||||||||||||
GSKPKTIVLPPNWKTARDPEGKIYYYHVITRQTQWDPPTWESPGDDAS
--------10--------20--------30--------40--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	48	0	0	100.0

Content subtype: combined_19483_2mdc.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	381		93.8 (chain: A, length: 48)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	Warning	674 (1)	noe	91.7 (chain: A, length: 48)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	52 (52)	.	66.7 (chain: A, length: 48)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 48, Sequence coverage: 93.8%
- Total number of assignments
  - ¹H chemical shifts: 190
  - ¹³C chemical shifts: 147
  - ¹⁵N chemical shifts: 44
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 48, Sequence coverage: 91.7%
- Total number of restraints: 674
- Weight of restraints: 1.0 (674)
- Potential type of restraints: square-well-parabolic (674)
- Range of distance target values: 1.58, 14.94 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 48, Sequence coverage: 66.7%
- Total number of restraints: 52
- Total number of restraints per polymer type: 52
- Weight of restraints: 1.0 (52)
- Potential type of restraints: square-well-parabolic (52)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords HYPB, WW domain