BMRBj - BMREntryMaster

Found 1 Document (1.538 seconds)

BMRB: 50901

SH3-PRR2 peptide complex

Authors

Sokolik, C.G., Chill, J.H.

Assembly

SH3-PRR2 complex

Entity

1. SH3-PRR2 complex, entity 1 (polymer, Thiol state: all free), 57 monomers, 6472.103 Da Detail

GITAIALYDY QAAGDDEISF DPDDIITNIE MIDDGWWRGV CKGRYGLFPA NYVELRQ

2. SH3-PRR2 complex, entity 2 (polymer, Thiol state: not present), 19 monomers, 2190.497 Da Detail

TAFQEPPPKP SRPKYRPPP

Total weight

8662.6 Da

Max. entity weight

6472.103 Da

Source organism

Mus musculus , Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 66.9 %, Completeness (bb): 70.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	66.9 % (603 of 901)	84.3 % (397 of 471)	41.5 % (146 of 352)	76.9 % (60 of 78)
Backbone	70.4 % (307 of 436)	92.6 % (137 of 148)	52.3 % (116 of 222)	81.8 % (54 of 66)
Sidechain	65.2 % (349 of 535)	80.5 % (260 of 323)	41.5 % (83 of 200)	50.0 % (6 of 12)
Aromatic	67.0 % (63 of 94)	89.4 % (42 of 47)	42.2 % (19 of 45)	100.0 % (2 of 2)
Methyl	57.6 % (38 of 66)	78.8 % (26 of 33)	36.4 % (12 of 33)

1. entity 1

GITAIALYDY QAAGDDEISF DPDDIITNIE MIDDGWWRGV CKGRYGLFPA NYVELRQ

2. entity 2

TAFQEPPPKP SRPKYRPPP

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details Unlabeled proteins in complex in H2O

#	Name	Isotope labeling	Concentration
1	Cortactin SH3 domain	natural abundance	0.75 (±0.02) mM
2	Pyk2 PRR2 peptide	natural abundance	0.75 (±0.02) mM
3	D2O	natural abundance	5 (±0.1) %
4	NaPi pH 6.5	natural abundance	30 (±0.06) mM
5	NaN3	natural abundance	0.02 (±0.002) %

Sample #2

Solvent system 100% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details Unlabeled proteins in complex in D2O

#	Name	Isotope labeling	Concentration
6	Cortactin SH3 domain	natural abundance	0.75 (±0.02) mM
7	Pyk2 PRR2 peptide	natural abundance	0.75 (±0.02) mM
8	D2O	natural abundance	100 (±0.1) %
9	NaPi pH 6.5	natural abundance	30 (±0.06) mM
10	NaN3	natural abundance	0.02 (±0.002) %

Sample #3

Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details CN-labeled SH3 complex in H2O

#	Name	Isotope labeling	Concentration
11	Cortactin SH3 domain	[U-98% 13C; U-98% 15N]	0.45 (±0.02) mM
12	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
13	NaPi pH 6.5	natural abundance	30 (±0.06) mM
14	NaN3	natural abundance	0.02 (±0.002) %

Sample #4

Solvent system 100% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details CN-labeled SH3 complex in D2O

#	Name	Isotope labeling	Concentration
15	Cortactin SH3 domain	[U-98% 13C; U-98% 15N]	0.45 (±0.02) mM
16	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
17	NaPi pH 6.5	natural abundance	30 (±0.06) mM
18	NaN3	natural abundance	0.02 (±0.002) %

Sample #5

Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details DN-labeled SH3 complex in H2O

#	Name	Isotope labeling	Concentration
19	Cortactin SH3 domain	[U-98% 2H; U-98% 15N]	0.45 (±0.02) mM
20	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
21	NaPi pH 6.5	natural abundance	30 (±0.06) mM
22	NaN3	natural abundance	0.02 (±0.002) %

Sample #6

Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details free PRR2 peptide

#	Name	Isotope labeling	Concentration
23	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
24	NaPi pH 6.5	natural abundance	30 (±0.06) mM
25	NaN3	natural abundance	0.02 (±0.002) %

Release date

2021-04-18

Citation

Molecular and cellular aspects of cortactin inhibition by a Pyk2-derived peptide
Twafra, S., Sokolik, C.G., Sneh, T., Srikanth, K.D., Genna, A., Samson, A.O., Dessau, M., Chill, J.H., Gil-Henn, H.
Mol. Cell

Related entities 1. SH3-PRR2 complex, entity 1, : 3 : 4 : 299 entities Detail

Related entities 2. SH3-PRR2 complex, entity 2, : 2 : 2 : 5 entities Detail

Interaction partners 1. SH3-PRR2 complex, entity 1, : 2 interactors Detail

More details for 2 interactors identified by 2 citations

Interaction partners 2. SH3-PRR2 complex, entity 2, : 31 interactors Detail

More details for 31 interactors identified by 15 citations

Experiments performed 13 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details CN-labeled SH3 complex in D2O

#	Name	Isotope labeling	Concentration
15	Cortactin SH3 domain	[U-98% 13C; U-98% 15N]	0.45 (±0.02) mM
16	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
17	NaPi pH 6.5	natural abundance	30 (±0.06) mM
18	NaN3	natural abundance	0.02 (±0.002) %

2 2D 1H-1H TOCSY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details Unlabeled proteins in complex in H2O

#	Name	Isotope labeling	Concentration
1	Cortactin SH3 domain	natural abundance	0.75 (±0.02) mM
2	Pyk2 PRR2 peptide	natural abundance	0.75 (±0.02) mM
3	D2O	natural abundance	5 (±0.1) %
4	NaPi pH 6.5	natural abundance	30 (±0.06) mM
5	NaN3	natural abundance	0.02 (±0.002) %

3 2D 1H-1H TOCSY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details Unlabeled proteins in complex in D2O

#	Name	Isotope labeling	Concentration
6	Cortactin SH3 domain	natural abundance	0.75 (±0.02) mM
7	Pyk2 PRR2 peptide	natural abundance	0.75 (±0.02) mM
8	D2O	natural abundance	100 (±0.1) %
9	NaPi pH 6.5	natural abundance	30 (±0.06) mM
10	NaN3	natural abundance	0.02 (±0.002) %

4 2D 1H-1H COSY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details Unlabeled proteins in complex in D2O

#	Name	Isotope labeling	Concentration
6	Cortactin SH3 domain	natural abundance	0.75 (±0.02) mM
7	Pyk2 PRR2 peptide	natural abundance	0.75 (±0.02) mM
8	D2O	natural abundance	100 (±0.1) %
9	NaPi pH 6.5	natural abundance	30 (±0.06) mM
10	NaN3	natural abundance	0.02 (±0.002) %

5 2D 1H-1H NOESY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details Unlabeled proteins in complex in H2O

#	Name	Isotope labeling	Concentration
1	Cortactin SH3 domain	natural abundance	0.75 (±0.02) mM
2	Pyk2 PRR2 peptide	natural abundance	0.75 (±0.02) mM
3	D2O	natural abundance	5 (±0.1) %
4	NaPi pH 6.5	natural abundance	30 (±0.06) mM
5	NaN3	natural abundance	0.02 (±0.002) %

6 2D 1H-1H NOESY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details Unlabeled proteins in complex in D2O

#	Name	Isotope labeling	Concentration
6	Cortactin SH3 domain	natural abundance	0.75 (±0.02) mM
7	Pyk2 PRR2 peptide	natural abundance	0.75 (±0.02) mM
8	D2O	natural abundance	100 (±0.1) %
9	NaPi pH 6.5	natural abundance	30 (±0.06) mM
10	NaN3	natural abundance	0.02 (±0.002) %

7 3D HNCACB

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 100% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details CN-labeled SH3 complex in D2O

#	Name	Isotope labeling	Concentration
15	Cortactin SH3 domain	[U-98% 13C; U-98% 15N]	0.45 (±0.02) mM
16	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
17	NaPi pH 6.5	natural abundance	30 (±0.06) mM
18	NaN3	natural abundance	0.02 (±0.002) %

8 3D 15N-separated NOESY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details free PRR2 peptide

#	Name	Isotope labeling	Concentration
23	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
24	NaPi pH 6.5	natural abundance	30 (±0.06) mM
25	NaN3	natural abundance	0.02 (±0.002) %

9 2D 1H-1H NOESY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details free PRR2 peptide

#	Name	Isotope labeling	Concentration
23	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
24	NaPi pH 6.5	natural abundance	30 (±0.06) mM
25	NaN3	natural abundance	0.02 (±0.002) %

10 3D 1H-13C NOESY aliphatic

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details DN-labeled SH3 complex in H2O

#	Name	Isotope labeling	Concentration
19	Cortactin SH3 domain	[U-98% 2H; U-98% 15N]	0.45 (±0.02) mM
20	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
21	NaPi pH 6.5	natural abundance	30 (±0.06) mM
22	NaN3	natural abundance	0.02 (±0.002) %

11 3D 1H-13C NOESY aromatic

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details DN-labeled SH3 complex in H2O

#	Name	Isotope labeling	Concentration
19	Cortactin SH3 domain	[U-98% 2H; U-98% 15N]	0.45 (±0.02) mM
20	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
21	NaPi pH 6.5	natural abundance	30 (±0.06) mM
22	NaN3	natural abundance	0.02 (±0.002) %

12 2D 1H-1H TOCSY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details free PRR2 peptide

#	Name	Isotope labeling	Concentration
23	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
24	NaPi pH 6.5	natural abundance	30 (±0.06) mM
25	NaN3	natural abundance	0.02 (±0.002) %

13 2D 1H-1H NOESY

Instrument

Bruker DRX - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 (±0) atm, Temperature 296 (±0.5) K, pH 6.5 (±0.1), Details free PRR2 peptide

#	Name	Isotope labeling	Concentration
23	Pyk2 PRR2 peptide	natural abundance	0.45 (±0.02) mM
24	NaPi pH 6.5	natural abundance	30 (±0.06) mM
25	NaN3	natural abundance	0.02 (±0.002) %

Chemical shift validation 4 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr50901_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: bmr50901_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	660		100.0 (chain: 2, length: 19), 100.0 (chain: 1, length: 57)
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: 2, Chain length: 19, Sequence coverage: 100.0%
  - Entity_assembly_ID: 1, Chain length: 57, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 467
  - ¹³C chemical shifts: 133
  - ¹⁵N chemical shifts: 60
- Completeness of assignments
  - Entity_assemble_ID: 2
  - Entity_assemble_ID: 1
- Redox state of CYS
- Peptide bond of PRO
- 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: 2
  - Chain_ID: 1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	136	111	81.6
¹³C chemical shifts	95	0	0.0
¹⁵N chemical shifts	14	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	30	27	90.0
¹³C chemical shifts	38	0	0.0
¹⁵N chemical shifts	11	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	106	84	79.2
¹³C chemical shifts	57	0	0.0
¹⁵N chemical shifts	3	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	2	2	100.0
¹³C chemical shifts	2	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	9	9	100.0
¹³C chemical shifts	9	0	0.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	335	300	89.6
¹³C chemical shifts	257	133	51.8
¹⁵N chemical shifts	64	60	93.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	118	115	97.5
¹³C chemical shifts	114	57	50.0
¹⁵N chemical shifts	55	54	98.2

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	217	185	85.3
¹³C chemical shifts	143	76	53.1
¹⁵N chemical shifts	9	6	66.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	32	26	81.2
¹³C chemical shifts	32	9	28.1

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	38	33	86.8
¹³C chemical shifts	36	19	52.8
¹⁵N chemical shifts	2	2	100.0

Keywords NMR structure deterimation, Pyk2, cancer, cortactin, invadopodia

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Found 1 Document (1.538 seconds)

BMRB: 50901

Sample #1

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Sample #3

Sample #4

Sample #5

Sample #6

Related entities 1. SH3-PRR2 complex, entity 1, : 3 : 4 : 299 entities Detail

Related entities 2. SH3-PRR2 complex, entity 2, : 2 : 2 : 5 entities Detail

Interaction partners 1. SH3-PRR2 complex, entity 1, : 2 interactors Detail

Interaction partners 2. SH3-PRR2 complex, entity 2, : 31 interactors Detail

Experiments performed 13 experiments Detail

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Chemical shift validation 4 contents Detail