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BMRB: 25569

2N1O

PIN1 WW domain in complex with a phosphorylated CPEB1 derived peptide

Authors

Schelhorn, C., Macias, M., Martin-Malpartida, P.

Assembly

PIN1 WW domain in complex with a phosphorylated CPEB1 derived peptide

Entity

1. Pin1 (polymer, Thiol state: not present), 33 monomers, 3895.282 Da Detail

LPPGWEKRMS RSSGRVYYFN HITNASQWER PSG

2. CPEB1 (polymer, Thiol state: not present), 8 monomers, 1006.091 Da Detail

RIXPPLPF

Total weight

4901.373 Da

Max. entity weight

3895.282 Da

Source organism

Homo sapiens , Xenopus laevis

Exptl. method

solution NMR

Refine. method

DGSA-distance geometry simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 95.1 %, Completeness: 77.4 %, Completeness (bb): 58.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H
All	77.4 % (205 of 265)	77.4 % (205 of 265)
Backbone	58.4 % (45 of 77)	58.4 % (45 of 77)
Sidechain	85.1 % (160 of 188)	85.1 % (160 of 188)
Aromatic	65.6 % (21 of 32)	65.6 % (21 of 32)
Methyl	100.0 % (12 of 12)	100.0 % (12 of 12)

1. Pin1

LPPGWEKRMS RSSGRVYYFN HITNASQWER PSG

2. CPEB1

RIXPPLPF

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 285 K, pH 7

#	Name	Isotope labeling	Concentration
1	Pin1	natural abundance	1 mM
2	CPEB1	natural abundance	3 mM
3	D2O	[U-100% 2H]	10 %
4	TRIS	[U-100% 2H]	20 mM
5	sodium chloride	natural abundance	130 mM

Protein Blocks Logo

Calculated from 19 models in PDB: 2N1O, Strand ID: A, B Detail

Release date

2015-10-25

Citation

Structural Analysis of the Pin1-CPEB1 interaction and its potential role in CPEB1 degradation
Schelhorn, C., Martin-Malpartida, P., Sunol, D., Macias, M.
Sci. Rep. (2015), 5, 14990-14990, PubMed 26456073 , DOI 10.1038/srep14990 , Abstract

Related entities 1. Pin1, : 5 : 4 : 366 entities Detail

Experiments performed 2 experiments Detail

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_25569_2n1o.nef
Input source #2: Coordindates	2n1o.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
2:2:ILE:C	2:3:SEP:N	unknown	unknown	n/a
2:3:SEP:C	2:4:PRO:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	210	SEP	PHOSPHOSERINE	Assigned chemical shifts, Coordinates

Sequence alignments

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

--10--------20--------30---------
LPPGWEKRMSRSSGRVYYFNHITNASQWERPSG
|||||||||||||||||||||||||||||||||
LPPGWEKRMSRSSGRVYYFNHITNASQWERPSG
--------10--------20--------30---

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

--210---
RIXPPLPF
||||||||
RIXPPLPF
--------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	33	0	0	100.0
B	B	8	0	0	100.0

Content subtype: combined_25569_2n1o.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	2		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	211		97.0 (chain: A, length: 33), 100.0 (chain: B, length: 8)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	219 (1)	noe	93.9 (chain: A, length: 33), 75.0 (chain: B, length: 8)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 97.0%
  - Entity_assembly_ID: B, Chain length: 8, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 211
- 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)
14	ARG	HH21	6.213
21	ARG	HH22	6.899
29	THR	HG1	1.287

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	212	162	76.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	66	38	57.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	146	124	84.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	8	88.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	19	70.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	57	46	80.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	13	8	61.5

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	44	38	86.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	4	4	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	5	2	40.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 33, Sequence coverage: 93.9%
  - Entity_assembly_ID: B, Chain length: 8, Sequence coverage: 75.0%
- Total number of restraints: 219
- Weight of restraints: 1.0 (219)
- Potential type of restraints: square-well-parabolic (219)
- Range of distance target values: 1.75, 5.67 (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 CPEB1, PIN1, Phosphorylation, WW

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Found 1 Document (0.805 seconds)

BMRB: 25569

Sample

Related entities 1. Pin1, : 5 : 4 : 366 entities Detail

Experiments performed 2 experiments Detail

Instrument

Sample

Instrument

Sample

NMR combined restraints 3 contents Detail