BMRBj - BMREntryMaster

Found 1 Document (1.49 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

Search

Query history

Resources

Search for primary databases

Search for subsidiary databases

Display

Hits per page

Statistics

Query Changes will take effect after "OK" button is selected.

Maximum hits

Default conjunction operator

Omni-box

Search filter

Sequence search (BLAST)

E-value

Query sequence coverage

Miscellaneous

The number of previewed publications

Completeness of assigned chemical shift

Sequence chart about top aligned regions

Sequence chart about interacting regions

Hit context with highlight

Link destinations for BMRB, PDB and EMDB

Found 1 Document (1.49 seconds)

BMRB: 50901

Sample #1

Sample #2

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

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Instrument

Sample

Chemical shift validation 4 contents Detail