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BMRB: 51034

WT Pin1 with pCDC25c ligand

Authors

Born, A., Soetbeer, J., Henen, M., Breitgoff, F., Nichols, P., Jeschke, G., Vogeli, B.

Assembly

Pin1 + pCDC25c

Entity

1. Pin1 + pCDC25c, entity 1 (polymer, Thiol state: all free), 163 monomers, 18243.07 Da Detail

MADEEKLPPG WEKRMSRSSG RVYYFNHITN ASQWERPSGN SSSGGKNGQG EPARVRCSHL LVKHSQSRRP SSWRQEKITR TKEEALELIN GYIQKIKSGE EDFESLASQF SDCSSAKARG DLGAFSRGQM QKPFEDASFA LRTGEMSGPV FTDSGIHIIL RTE

2. Pin1 + pCDC25c, entity 2 (polymer, Thiol state: not present), 12 monomers, 1216.254 Da Detail

XEQPLXPVTD LX

Total weight

19459.324 Da

Max. entity weight

18243.07 Da

Source organism

Exptl. method

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 93.1 %, Completeness: 83.3 %, Completeness (bb): 78.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	83.3 % (1660 of 1993)	92.4 % (966 of 1045)	69.8 % (526 of 754)	86.6 % (168 of 194)
Backbone	78.3 % (794 of 1014)	94.6 % (331 of 350)	62.1 % (311 of 501)	93.3 % (152 of 163)
Sidechain	89.3 % (1014 of 1136)	91.4 % (635 of 695)	88.5 % (363 of 410)	51.6 % (16 of 31)
Aromatic	83.6 % (122 of 146)	97.3 % (71 of 73)	68.6 % (48 of 70)	100.0 % (3 of 3)
Methyl	89.2 % (116 of 130)	89.2 % (58 of 65)	89.2 % (58 of 65)

1. entity 1

MADEEKLPPG WEKRMSRSSG RVYYFNHITN ASQWERPSGN SSSGGKNGQG EPARVRCSHL LVKHSQSRRP SSWRQEKITR TKEEALELIN GYIQKIKSGE EDFESLASQF SDCSSAKARG DLGAFSRGQM QKPFEDASFA LRTGEMSGPV FTDSGIHIIL RTE

2. entity 2

XEQPLXPVTD LX

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 20mM NaP, 50mM NaCl, 5mM DTT, 0.03% sodium azide, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	[U-99% 13C; U-99% 15N]		750 uM
2	pCDC25c	natural abundance		4 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium chloride	natural abundance		50 mM
5	dithiothreitol	natural abundance		5 mM
6	sodium azide	natural abundance		0.03 %

Release date

2021-07-27

Citation

Ligand-specific conformational change drives interdomain allostery in Pin1
Born, A., Soetbeer, J., Henen, M., Breitgoff, F., Nichols, P., Jeschke, G., Vogeli, B.
Nat. Commun. (2022), 13, 4546-4546, PubMed 35927276 , DOI 10.1038/s41467-022-32340-x , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 51043 released on 2021-07-28
Title WT Pin1 with 5x FFpSPR ligand

Related entities 1. Pin1 + pCDC25c, entity 1, : 1 : 10 entities Detail

Experiments performed 5 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 900 MHz Equipped with cryo-probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 20mM NaP, 50mM NaCl, 5mM DTT, 0.03% sodium azide, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	[U-99% 13C; U-99% 15N]		750 uM
2	pCDC25c	natural abundance		4 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium chloride	natural abundance		50 mM
5	dithiothreitol	natural abundance		5 mM
6	sodium azide	natural abundance		0.03 %

2 2D 1H-13C HSQC aliphatic

Instrument

Varian INOVA - 900 MHz Equipped with cryo-probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 20mM NaP, 50mM NaCl, 5mM DTT, 0.03% sodium azide, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	[U-99% 13C; U-99% 15N]		750 uM
2	pCDC25c	natural abundance		4 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium chloride	natural abundance		50 mM
5	dithiothreitol	natural abundance		5 mM
6	sodium azide	natural abundance		0.03 %

3 2D 1H-13C HSQC aromatic

Instrument

Varian INOVA - 900 MHz Equipped with cryo-probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 20mM NaP, 50mM NaCl, 5mM DTT, 0.03% sodium azide, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	[U-99% 13C; U-99% 15N]		750 uM
2	pCDC25c	natural abundance		4 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium chloride	natural abundance		50 mM
5	dithiothreitol	natural abundance		5 mM
6	sodium azide	natural abundance		0.03 %

4 3D 15N-separated NOESY

Instrument

Varian INOVA - 900 MHz Equipped with cryo-probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 20mM NaP, 50mM NaCl, 5mM DTT, 0.03% sodium azide, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	[U-99% 13C; U-99% 15N]		750 uM
2	pCDC25c	natural abundance		4 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium chloride	natural abundance		50 mM
5	dithiothreitol	natural abundance		5 mM
6	sodium azide	natural abundance		0.03 %

5 3D 13C-separated NOESY

Instrument

Varian INOVA - 900 MHz Equipped with cryo-probe

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5, Details 20mM NaP, 50mM NaCl, 5mM DTT, 0.03% sodium azide, pH 6.5

#	Name	Isotope labeling	Type	Concentration
1	Pin1	[U-99% 13C; U-99% 15N]		750 uM
2	pCDC25c	natural abundance		4 mM
3	sodium phosphate	natural abundance		20 mM
4	sodium chloride	natural abundance		50 mM
5	dithiothreitol	natural abundance		5 mM
6	sodium azide	natural abundance		0.03 %

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr51034_3.str
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

Content subtype: bmr51034_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1782		100.0 (chain: 1, length: 163)
1	Chemical shift references	chem_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 163, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 1090
  - ¹³C chemical shifts: 524
  - ¹⁵N chemical shifts: 168
- Completeness of assignments
  - Entity_assemble_ID: 1
- Redox state of CYS
- 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: 1