BMRBj - BMREntryMaster

Found 1 Document (0.563 seconds)

BMRB: 51043

WT Pin1 with 5x FFpSPR ligand

Authors

Born, A., Henen, M., Vogeli, B.

Assembly

Pin1 with FFpSPR

Entity

1. Pin1 with FFpSPR, 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 with FFpSPR, entity 2 (polymer, Thiol state: not available), 5 monomers, 732.7199 Da Detail

FFXPR

Total weight

18975.791 Da

Max. entity weight

18243.07 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 96.4 %, Completeness: 82.0 %, Completeness (bb): 77.3 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.0 % (1601 of 1952)	92.0 % (942 of 1024)	66.5 % (491 of 738)	88.4 % (168 of 190)
Backbone	77.3 % (762 of 986)	95.9 % (327 of 341)	58.2 % (283 of 486)	95.6 % (152 of 159)
Sidechain	87.3 % (976 of 1118)	90.0 % (615 of 683)	85.4 % (345 of 404)	51.6 % (16 of 31)
Aromatic	75.3 % (125 of 166)	85.5 % (71 of 83)	63.7 % (51 of 80)	100.0 % (3 of 3)
Methyl	100.0 % (116 of 116)	100.0 % (58 of 58)	100.0 % (58 of 58)

1. entity 1

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

2. entity 2

FFXPR

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 6.5

#	Name	Isotope labeling	Concentration
1	Pin1	[U-99% 13C; U-99% 15N]	600 uM
2	FFpSPR	natural abundance	3.6 mM
3	DTT	natural abundance	5 mM
4	sodium phosphate	natural abundance	20 mM
5	sodium chloride	natural abundance	50 mM
6	sodium azide	natural abundance	0.03 %

Release date

2021-07-28

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: 51034 released on 2021-07-27
Title WT Pin1 with pCDC25c ligand

Related entities 1. Pin1 with FFpSPR, entity 1, : 1 : 10 entities Detail

Experiments performed 5 experiments Detail

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr51043_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: bmr51043_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	1711		99.4 (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: 99.4%
- Total number of assignments
  - ¹H chemical shifts: 1068
  - ¹³C chemical shifts: 475
  - 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	990	946	95.6
¹³C chemical shifts	712	475	66.7
¹⁵N chemical shifts	186	168	90.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	334	329	98.5
¹³C chemical shifts	326	136	41.7
¹⁵N chemical shifts	156	152	97.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	656	617	94.1
¹³C chemical shifts	386	339	87.8
¹⁵N chemical shifts	30	16	53.3

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Found 1 Document (0.563 seconds)

BMRB: 51043

Sample

Entries sharing articles BMRB: 1 entries Detail

Related entities 1. Pin1 with FFpSPR, entity 1, : 1 : 10 entities Detail

Experiments performed 5 experiments Detail

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 4 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	73	71	97.3
¹³C chemical shifts	70	48	68.6
¹⁵N chemical shifts	3	3	100.0