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BMRB: 19259

2M8J

Pin1 WW domain phospho-mimic S16E

Authors

Luh, L.M., Kirchner, D.K., Loehr, F., Haensel, R., Doetsch, V.

Assembly

Pin1

Entity

1. Pin1 (polymer, Thiol state: not present), 43 monomers, 5077.541 Da Detail

GLEHMADEEK LPPGWEKRME RSSGRVYYFN HITNASQWER PSG

Formula weight

5077.541 Da

Source organism

Exptl. method

Refine. method

torsion angle dynamics

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 97.7 %, Completeness: 92.8 %, Completeness (bb): 95.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	92.8 % (475 of 512)	93.0 % (253 of 272)	93.8 % (183 of 195)	86.7 % (39 of 45)
Backbone	95.6 % (241 of 252)	94.3 % (82 of 87)	97.6 % (122 of 125)	92.5 % (37 of 40)
Sidechain	91.3 % (273 of 299)	92.4 % (171 of 185)	91.7 % (100 of 109)	40.0 % (2 of 5)
Aromatic	87.9 % (51 of 58)	100.0 % (29 of 29)	74.1 % (20 of 27)	100.0 % (2 of 2)
Methyl	100.0 % (22 of 22)	100.0 % (11 of 11)	100.0 % (11 of 11)

1. Pin1

GLEHMADEEK LPPGWEKRME RSSGRVYYFN HITNASQWER PSG

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

LACS Plot; CA

Referencing offset: -0.25 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: -0.25 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.02 ppm, Outliers: 1 Detail

LACS Plot; CO

Referencing offset: 0.01 ppm, Outliers: 2 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2M8J, Strand ID: A Detail

Release date

2014-04-06

Citation

Molecular crowding drives active Pin1 into nonspecific complexes with endogenous proteins prior to substrate recognition
Luh, L.M., Hansel, R., Lohr, F., Kirchner, D.K., Krauskopf, K., Pitzius, S., Schafer, B., Tufar, P., Corbeski, I., Guntert, P., Dotsch, V.
J. Am. Chem. Soc. (2013), 135, 13796-13803, PubMed 23968199 , DOI 10.1021/ja405244v , Abstract

Related entities 1. Pin1, : 1 : 49 : 154 entities Detail

Interaction partners 1. Pin1, : 141 interactors Detail

More details for 141 interactors identified by 38 citations

Experiments performed 10 experiments Detail

1 3D H(CCO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

2 3D C(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

3 3D HNCACB

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

4 3D HCACO

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

5 3D HBHA(CO)NH

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

6 2D 1H-15N HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

7 2D 1H-13C HSQC

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

8 2D 1H-13C HSQC aromatic

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

9 3D 1H-15N NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

10 3D 1H-13C NOESY

Instrument

Bruker Avance - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 291 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	natural abundance		0.0 ~ 0.0 mM
2	HEPES	natural abundance		25 mM
3	sodium chloride	natural abundance		50 mM
4	DTT	natural abundance		1 mM
5	H2O	natural abundance		90 %
6	D2O	natural abundance		10 %

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_19259_2m8j.nef
Input source #2: Coordindates	2m8j.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---
GLEHMADEEKLPPGWEKRMERSSGRVYYFNHITNASQWERPSG
|||||||||||||||||||||||||||||||||||||||||||
GLEHMADEEKLPPGWEKRMERSSGRVYYFNHITNASQWERPSG

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	43	0	0	100.0

Content subtype: combined_19259_2m8j.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	474		97.7 (chain: A, length: 43)
1	Distance restraints	DYANA/DIANA_distance_constraints_3	OK	1097 (1)	noe	95.3 (chain: A, length: 43)
1	Dihedral angle restraints	DYANA/DIANA_dihedral_2	OK	56 (56)	.	90.7 (chain: A, length: 43)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 97.7%
- Total number of assignments
  - ¹H chemical shifts: 253
  - ¹³C chemical shifts: 182
  - ¹⁵N chemical shifts: 39
- Completeness of assignments
  - Entity_assemble_ID: A
- Peptide bond of PRO
- Tautomeric state of HIS
- 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: DYANA/DIANA_distance_constraints_3
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 95.3%
- Total number of restraints: 1097
- Weight of restraints: 1.0 (1097)
- Potential type of restraints: upper-bound-parabolic (1097)
- Range of distance target values: 2.35, 5.5 (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: DYANA/DIANA_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 43, Sequence coverage: 90.7%
- Total number of restraints: 56
- Total number of restraints per polymer type: 56
- Weight of restraints: 1.0 (56)
- Potential type of restraints: square-well-parabolic (56)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords phospho mimic, Pin1, WW domain