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BMRB: 11040

2ROL

Structural Basis of PxxDY motif recognition in SH3 binding

Authors

Aitio, O., Hellman, M., Kesti, T., Kleino, I., Sumoilova, O., Tossavainen, H., Paakkonen, K., Saksela, K., Permi, P.

Assembly

Eps8L1SH3

Entity

1. Eps8L1SH3 (polymer, Thiol state: all free), 64 monomers, 7293.085 Da Detail

GSMGTAGKWV LCNYDFQARN SSELSVKQRD VLEVLDDSRK WWKVRDPAGQ EGYVPYNILT PYPG

2. CD3e peptide (polymer, Thiol state: not present), 12 monomers, 1393.541 Da Detail

PPVPNPDYEP IR

Total weight

8686.626 Da

Max. entity weight

7293.085 Da

Source organism

Exptl. method

Refine. method

TORSION ANGLE DYNAMICS

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.7 %, Completeness: 82.1 %, Completeness (bb): 72.6 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	82.1 % (737 of 898)	93.2 % (441 of 473)	67.2 % (234 of 348)	80.5 % (62 of 77)
Backbone	72.6 % (318 of 438)	89.9 % (134 of 149)	58.6 % (130 of 222)	80.6 % (54 of 67)
Sidechain	90.0 % (477 of 530)	94.8 % (307 of 324)	82.7 % (162 of 196)	80.0 % (8 of 10)
Aromatic	86.0 % (74 of 86)	90.7 % (39 of 43)	80.0 % (32 of 40)	100.0 % (3 of 3)
Methyl	93.9 % (62 of 66)	100.0 % (33 of 33)	87.9 % (29 of 33)

1. Eps8L1SH3

GSMGTAGKWV LCNYDFQARN SSELSVKQRD VLEVLDDSRK WWKVRDPAGQ EGYVPYNILT PYPG

2. CD3e peptide

PPVPNPDYEP IR

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

Protein Blocks Logo

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

Release date

2008-08-27

Citation

Structural basis of PxxDY motif recognition in SH3 binding
Aitio, O., Hellman, M., Kesti, T., Kleino, I., Samuilova, O., Paakkonen, K., Tossavainen, H., Saksela, K., Permi, P.
J. Mol. Biol. (2008), 382, 167-178, PubMed 18644376 , DOI 10.1016/j.jmb.2008.07.008 , Abstract

Entries sharing articles BMRB: 1 entries Detail

BMRB: 15710 released on 2008-08-27
Title Structural Basis of PxxDY Motif Recognition in SH3 Binding

Related entities 1. Eps8L1SH3, : 2 : 121 entities Detail

Related entities 2. CD3e peptide, : 1 : 15 : 2 entities Detail

Interaction partners 1. Eps8L1SH3, : 1 : 1 interactors Detail

More details for 2 interactors identified by 2 citations

Interaction partners 2. CD3e peptide, : 5 interactors Detail

More details for 5 interactors identified by 3 citations

Experiments performed 19 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

2 2D 1H-13C HSQC

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

3 3D HNCA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

4 3D HN(CO)CA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

5 3D HNCACB

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

6 3D CBCA(CO)NH

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

7 3D iHNCACB

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

8 3D iHNCA

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

9 3D HCCH-COSY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

10 3D CC(CO)NH

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

11 3D H(CCO)NH

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

12 2D (HB)CB(CGCD)HD

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

13 2D (HB)CB(CGCDCE)HE

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

14 3D 1H-15N NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

15 3D 1H-13C NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

16 3D 13C,15N-filteded/15N-edited NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

17 3D 13C,15N-filtered/13C-edited NOESY

Instrument

Varian INOVA - 800 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

18 2D 13C/15N -filtered TOCSY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

19 2D 13C/15N -filtered NOESY

Instrument

Varian INOVA - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5

#	Name	Isotope labeling	Type	Concentration
1	Eps8L1SH3	[U-98% 13C; U-98% 15N]		0.8 mM
2	CD3e peptide	natural abundance		2.4 mM
3	Tris-HCl	natural abundance		10 mM
4	NaCl	natural abundance		50 mM
5	DTT	natural abundance		1 mM
6	H2O	natural abundance		90 %
7	D2O			10 %

nullKeywords CD3e, Complex Structure, EPS8L1, NMR, SH3