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BMRB: 15407

2JTE

Third SH3 domain of CD2AP

Authors

van Nuland, N.A.J., Ortega Roldan, J., Romero Romero, M., AB, E., Ora, A., Lopez Mayorga, O., Azuaga, A.I.

Assembly

CD2AP SH3-C monomer

Entity

1. CD2AP SH3-C monomer (polymer, Thiol state: all free), 64 monomers, 7139.852 Da Detail

GAMGAKEYCR TLFPYTGTNE DELTFREGEI IHLISKETGE AGWWKGELNG KEGVFPDNFA VQIS

Formula weight

7139.852 Da

Source organism

Exptl. method

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 97.2 %, Completeness (bb): 98.7 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	97.2 % (717 of 738)	98.2 % (375 of 382)	95.5 % (275 of 288)	98.5 % (67 of 68)
Backbone	98.7 % (375 of 380)	99.3 % (134 of 135)	98.4 % (180 of 183)	98.4 % (61 of 62)
Sidechain	96.1 % (397 of 413)	97.6 % (241 of 247)	93.8 % (150 of 160)	100.0 % (6 of 6)
Aromatic	84.5 % (71 of 84)	90.5 % (38 of 42)	77.5 % (31 of 40)	100.0 % (2 of 2)
Methyl	100.0 % (58 of 58)	100.0 % (29 of 29)	100.0 % (29 of 29)

1. SH3-C

GAMGAKEYCR TLFPYTGTNE DELTFREGEI IHLISKETGE AGWWKGELNG KEGVFPDNFA VQIS

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
2	SH3-C	[U-98% 15N]		1 mM

Sample #3

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
3	SH3-C	natural abundance		1 mM

Sample #4

Solvent system 100% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
4	SH3-C	natural abundance		1 mM

LACS Plot; CA

Referencing offset: 0.28 ppm, Outliers: 1 Detail

LACS Plot; CB

Referencing offset: 0.28 ppm, Outliers: 1 Detail

LACS Plot; HA

Referencing offset: -0.06 ppm, Outliers: 2 Detail

LACS Plot; CO

Referencing offset: 0.71 ppm, Outliers: 1 Detail

Protein Blocks Logo

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

Release date

2007-10-15

Citation

The high resolution NMR structure of the third SH3 domain of CD2AP
Ortega Roldan, J., Romero Romero, M., Ora, A., AB, E., Lopez Mayorga, O., Azuaga, A.I., van Nuland, N.A.J.
J. Biomol. NMR (2007), 39, 331-336, PubMed 17922258 , DOI 10.1007/s10858-007-9201-7 , Abstract

Entries sharing articles Swiss-Prot: 1 entries Detail

Swiss-Prot: Q9JLQ0 released on 2003-04-23
Title CD2AP_MOUSE Entity CD2-associated protein

Related entities 1. CD2AP SH3-C monomer, : 1 : 2 : 307 entities Detail

Interaction partners 1. CD2AP SH3-C monomer, : 19 interactors Detail

More details for 19 interactors identified by 8 citations

Experiments performed 10 experiments Detail

1 2D 1H-15N HSQC

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

2 3D CBCA(CO)NH

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

3 3D HNCACB

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

4 3D HNCO

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

5 3D HBHA(CO)NH

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

6 3D HCCH-TOCSY

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

7 3D 1H-15N NOESY

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

8 3D 1H-15N TOCSY

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

9 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 2.0

#	Name	Isotope labeling	Type	Concentration
1	SH3-C	[U-98% 13C; U-98% 15N]		1 mM

10 2D 1H-1H NOESY

Instrument

Varian Uniform NMR System - 600 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 2.0

#	Name	Isotope labeling	Type	Concentration
2	SH3-C	[U-98% 15N]		1 mM

NMR combined restraints 3 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints	combined_15407_2jte.nef
Input source #2: Coordindates	2jte.cif
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

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

--------10--------20--------30--------40--------50--------60----
GAMGAKEYCRTLFPYTGTNEDELTFREGEIIHLISKETGEAGWWKGELNGKEGVFPDNFAVQIS
||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GAMGAKEYCRTLFPYTGTNEDELTFREGEIIHLISKETGEAGWWKGELNGKEGVFPDNFAVQIS

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	64	0	0	100.0

Content subtype: combined_15407_2jte.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	718		100.0 (chain: A, length: 64)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	1223 (1)	noe	98.4 (chain: A, length: 64)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 375
  - ¹³C chemical shifts: 275
  - ¹⁵N chemical shifts: 68
- Completeness of assignments
  - Entity_assemble_ID: A
- 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: A

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 64, Sequence coverage: 98.4%
- Total number of restraints: 1223
- Weight of restraints: 1.0 (1223)
- Potential type of restraints: square-well-parabolic (1223)
- Range of distance target values: 1.29, 2.75 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
- Distance restraints on contact map

Keywords SH3 domain, protein