BMRBj - BMREntryMaster

Found 1 Document (0.953 seconds)

BMRB: 18500

2LTX

Smurf1 WW2 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

Smurf1 WW2 domain in complex with a Smad7 derived peptide

Entity

1. SMURF1WW2 (polymer, Thiol state: not present), 35 monomers, 4051.440 Da Detail

GPLPPGWEVR STVSGRIYFV DHNNRTTQFT DPRLH

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

ELESPPPPYS RYPMD

Total weight

5829.3857 Da

Max. entity weight

4051.44 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.0 %, Completeness: 79.2 %, Completeness (bb): 91.5 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	79.2 % (248 of 313)	79.2 % (248 of 313)
Backbone	91.5 % (86 of 94)	91.5 % (86 of 94)
Sidechain	74.0 % (162 of 219)	74.0 % (162 of 219)
Aromatic	71.9 % (23 of 32)	71.9 % (23 of 32)
Methyl	88.9 % (16 of 18)	88.9 % (16 of 18)

1. SMURF1WW2

GPLPPGWEVR STVSGRIYFV DHNNRTTQFT DPRLH

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	SMURF1WW2	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	SMURF1WW2	[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	90 %
12	D2O	natural abundance	10 %

Protein Blocks Logo

Calculated from 25 models in PDB: 2LTX, 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

Related entities 1. SMURF1WW2, : 5 : 1 : 429 entities Detail

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

Interaction partners 1. SMURF1WW2, : 5 interactors Detail

More details for 5 interactors identified by 4 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 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_18500_2ltx.nef
Input source #2: Coordindates	2ltx.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

280-----290-------300-------310----
GPLPPGWEVRSTVSGRIYFVDHNNRTTQFTDPRLH
|||||||||||||||||||||||||||||||||||
GPLPPGWEVRSTVSGRIYFVDHNNRTTQFTDPRLH
--------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	35	0	0	100.0
B	B	15	0	0	100.0

Content subtype: combined_18500_2ltx.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	249		100.0 (chain: A, length: 35), 86.7 (chain: B, length: 15)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	OK	253 (1)	noe	97.1 (chain: A, length: 35)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 100.0%
  - Entity_assembly_ID: B, Chain length: 15, Sequence coverage: 86.7%
- Total number of assignments
  - ¹H chemical shifts: 249
- Completeness of assignments
  - Entity_assemble_ID: A
  - Entity_assemble_ID: B
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A
  - Chain_ID: B

Comp_index_ID	Comp_ID	Atom_ID	CS value (ppm)
301	HIS	HD1	7.144

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	215	188	87.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	69	68	98.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	146	120	82.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	16	16	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	24	15	62.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	98	58	59.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	25	16	64.0

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: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 35, Sequence coverage: 97.1%
- Total number of restraints: 253
- Weight of restraints: 1.0 (253)
- Potential type of restraints: square-well-parabolic (253)
- Range of distance target values: 1.75, 5.12 (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

Keywords SMAD7, SMURF1, WW

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Found 1 Document (0.953 seconds)

BMRB: 18500

Sample #1

Sample #2

Related entities 1. SMURF1WW2, : 5 : 1 : 429 entities Detail

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

Interaction partners 1. SMURF1WW2, : 5 interactors Detail

Interaction partners 2. SMAD7, : 11 interactors Detail

Experiments performed 5 experiments Detail

Instrument

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NMR combined restraints 3 contents Detail