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BMRB: 18502

2LTZ

Smurf2 WW3 domain in complex with a Smad7 derived peptide.

Authors

Macias, M.J., Aragon, E., Goerner, N., Xi, Q., Lopes, T., Gao, S., Massague, J.

Assembly

Smurf2 WW3 domain in complex with a Smad7 derived peptide

Entity

1. SMURF2WW3 (polymer, Thiol state: not present), 37 monomers, 4199.557 Da Detail

GPLPPGWEIR NTATGRVYFV DHNNRTTQFT DPRLSAN

2. SMAD7 (polymer, Thiol state: not present), 15 monomers, 1777.946 Da Detail

ELESPPPPYS RYPMD

Total weight

5977.503 Da

Max. entity weight

4199.557 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete1

Sequence coverage: 71.2 %, Completeness: 61.9 %, Completeness (bb): 69.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	61.9 % (198 of 320)	61.9 % (198 of 320)
Backbone	69.4 % (68 of 98)	69.4 % (68 of 98)
Sidechain	58.6 % (130 of 222)	58.6 % (130 of 222)
Aromatic	46.7 % (14 of 30)	46.7 % (14 of 30)
Methyl	84.2 % (16 of 19)	84.2 % (16 of 19)

1. SMURF2WW3

GPLPPGWEIR NTATGRVYFV DHNNRTTQFT DPRLSAN

2. SMAD7

ELESPPPPYS RYPMD

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	SMURF2WW3	natural abundance	1 mM
2	SMAD7	natural abundance	2 mM
3	TRIS	[U-100% 2H]	20 mM
4	sodium chloride	natural abundance	100 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	SMURF2WW3	[U-100% 13C; U-100% 15N]	1 mM
8	SMAD7	natural abundance	3 mM
9	TRIS	[U-100% 2H]	20 mM
10	sodium chloride	natural abundance	100 mM
11	H2O	natural abundance	100 mM
12	D2O	natural abundance	100 mM

Chem. Shift Complete2

Sequence coverage: 30.8 %, Completeness: 42.5 %, Completeness (bb): 45.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	42.5 % (272 of 640)	42.5 % (272 of 640)
Backbone	45.4 % (89 of 196)	45.4 % (89 of 196)
Sidechain	41.2 % (183 of 444)	41.2 % (183 of 444)
Aromatic	36.7 % (22 of 60)	36.7 % (22 of 60)
Methyl	44.7 % (17 of 38)	44.7 % (17 of 38)

1. SMURF2WW3

GPLPPGWEIR NTATGRVYFV DHNNRTTQFT DPRLSAN

2. SMAD7

ELESPPPPYS RYPMD

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 7.2

#	Name	Isotope labeling	Concentration
1	SMURF2WW3	natural abundance	1 mM
2	SMAD7	natural abundance	2 mM
3	TRIS	[U-100% 2H]	20 mM
4	sodium chloride	natural abundance	100 mM
5	H2O	natural abundance	90 %
6	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 7.2

#	Name	Isotope labeling	Concentration
7	SMURF2WW3	[U-100% 13C; U-100% 15N]	1 mM
8	SMAD7	natural abundance	3 mM
9	TRIS	[U-100% 2H]	20 mM
10	sodium chloride	natural abundance	100 mM
11	H2O	natural abundance	100 mM
12	D2O	natural abundance	100 mM

Protein Blocks Logo

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

Release date

2012-11-18

Citation

Structural basis for the versatile interactions of Smad7 with regulator WW domains in TGF-β Pathways
Aragon, E., Goerner, N., Xi, Q., Gomes, T., Gao, S., Massague, J., Macias, M.J.
Structure (2012), 20, 1726-1736, PubMed 22921829 , DOI 10.1016/j.str.2012.07.014 , Abstract

Entries sharing articles BMRB: 4 entries Detail

  BMRB: 18498 released on 2012-11-18
    Title YAP WW2 in complex with a Smad7 derived peptide.
  BMRB: 18499 released on 2012-11-18
    Title YAP WW1 in complex with a Smad7 derived peptide.
  BMRB: 18500 released on 2012-11-18
    Title Smurf1 WW2 domain in complex with a Smad7 derived peptide.
  BMRB: 18501 released on 2012-11-18
    Title NEDD4L WW2 domain in complex with a Smad7 derived peptide.

Related entities 1. SMURF2WW3, : 8 : 419 entities Detail

Related entities 2. SMAD7, : 1 : 10 entities Detail

Interaction partners 1. SMURF2WW3, : 75 : 1 interactors Detail

More details for 76 interactors identified by 13 citations

Interaction partners 2. SMAD7, : 11 interactors Detail

More details for 11 interactors identified by 7 citations

Experiments performed 5 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18502_2ltz.nef
Input source #2: Coordindates	2ltz.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

---300-----310-------320-------330---
GPLPPGWEIRNTATGRVYFVDHNNRTTQFTDPRLSAN
|||||||||||||||||||||||||||||||||||||
GPLPPGWEIRNTATGRVYFVDHNNRTTQFTDPRLSAN
--------10--------20--------30-------

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

-----210-------
ELESPPPPYSRYPMD
|||||||||||||||
ELESPPPPYSRYPMD
--------10-----

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	37	0	0	100.0
B	B	15	0	0	100.0

Content subtype: combined_18502_2ltz.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	SMURF2WW31	Warning	199		100.0 (chain: A, length: 37)
2	Assigned chemical shifts	SMAD71	Warning	57		86.7 (chain: B, length: 15)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	282 (1)	noe	97.3 (chain: A, length: 37), 73.3 (chain: B, length: 15)

Assigned chemical shifts

Saveframe: SMURF2WW31
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 199
- Completeness of assignments
  - Entity_assemble_ID: A
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A
Saveframe: SMAD71
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: B, Chain length: 15, Sequence coverage: 86.7%
- Total number of assignments
  - ¹H chemical shifts: 57
- Completeness of assignments
  - Entity_assemble_ID: B
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: B

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
318	HIS	HD1	6.637
323	THR	HG1	4.854

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	222	196	88.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	67	91.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	149	129	86.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	16	94.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	22	14	63.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	98	57	58.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	15	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	42	57.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	8	8	100.0

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 37, Sequence coverage: 97.3%
  - Entity_assembly_ID: B, Chain length: 15, Sequence coverage: 73.3%
- Total number of restraints: 282
- Weight of restraints: 1.0 (282)
- Potential type of restraints: square-well-parabolic (282)
- Range of distance target values: 1.75, 6.0 (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

Keywords SMAD7, SMURF2, WW

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Found 1 Document (1.32 seconds)

BMRB: 18502

Sample #1

Sample #2

Sample #1

Sample #2

Entries sharing articles BMRB: 4 entries Detail

Related entities 1. SMURF2WW3, : 8 : 419 entities Detail

Related entities 2. SMAD7, : 1 : 10 entities Detail

Interaction partners 1. SMURF2WW3, : 75 : 1 interactors Detail

Interaction partners 2. SMAD7, : 11 interactors Detail

Experiments performed 5 experiments Detail

Instrument

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Sample

Instrument

Sample

Instrument

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Sample

NMR combined restraints 4 contents Detail