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BMRB: 11055

3OVE

NMR structure of Grb2 SH2 domain complexed with the inhibitor

Authors

Ogura, K., Shiga, T., Yokochi, M., Yuzawa, S., Inagaki, F.

Assembly

Grb2 SH2

Entity

1. Grb2 SH2 (polymer, Thiol state: not present), 100 monomers, 11615.98 Da Detail

WFFGKIPRAK AEEMLSKQRH DGAFLIRESE SAPGDFSLSV KFGNDVQHFK VLRDGAGKYF LWVVKFNSLN ELVDYHRSTS VSRNQQIFLR DIEQVPQQPT

Formula weight

11615.98 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 100.0 %, Completeness: 81.0 %, Completeness (bb): 78.2 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	81.0 % (995 of 1228)	93.2 % (600 of 644)	61.7 % (293 of 475)	93.6 % (102 of 109)
Backbone	78.2 % (463 of 592)	96.0 % (194 of 202)	60.9 % (179 of 294)	93.8 % (90 of 96)
Sidechain	84.2 % (615 of 730)	91.9 % (406 of 442)	71.6 % (197 of 275)	92.3 % (12 of 13)
Aromatic	58.5 % (83 of 142)	74.6 % (53 of 71)	40.6 % (28 of 69)	100.0 % (2 of 2)
Methyl	90.4 % (85 of 94)	93.6 % (44 of 47)	87.2 % (41 of 47)

1. growth factor receptor binding protein SH2 domain

WFFGKIPRAK AEEMLSKQRH DGAFLIRESE SAPGDFSLSV KFGNDVQHFK VLRDGAGKYF LWVVKFNSLN ELVDYHRSTS VSRNQQIFLR DIEQVPQQPT

Show sample condition

Sample

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 6.3

#	Name	Isotope labeling	Type	Concentration
1	growth factor receptor binding protein SH2 domain	[U-99% 13C; U-99% 15N]	protein	0.5 mM
2	sodium phosphate	natural abundance	buffer	20 mM
3	NaCl	natural abundance	salt	150 mM
4	NaN3	natural abundance	salt	0.05 %
5	H2O		solvent	90 %
6	D2O		solvent	10 %

Release date

2008-09-28

Citation

Solution structure of the Grb2 SH2 domain complexed with a high-affinity inhibitor
Ogura, K., Shiga, T., Yokochi, M., Yuzawa, S., Burke, T.R., Inagaki, F.
J. Biomol. NMR (2008), 42, 197-207, PubMed 18830565 , DOI 10.1007/s10858-008-9272-0 , Abstract

Related entities 1. Grb2 SH2, : 1 : 30 : 2 : 22 : 155 entities Detail

Interaction partners 1. Grb2 SH2, : 24 interactors Detail

More details for 24 interactors identified by 18 citations

Experiments performed 1 experiments Detail

Chemical shift validation 3 contents Detail

Properties

Input source #1: Assigned chemical shifts - Assigned chemical shifts	bmr11055_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: bmr11055_3.str

#	Content subtype	Saveframe	Status	# of rows	Experiment type	Sequence coverage (%)
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	1070		100.0 (chain: 1, length: 100)
1	Chemical shift references	chemical_shift_reference_1	OK	3		No information

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: 1, Chain length: 100, Sequence coverage: 100.0%
- Total number of assignments
  - ¹H chemical shifts: 694
  - ¹³C chemical shifts: 273
  - ¹⁵N chemical shifts: 103
- Completeness of assignments
  - Entity_assemble_ID: 1
- 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	202	193	95.5
¹³C chemical shifts	200	80	40.0
¹⁵N chemical shifts	96	86	89.6

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	48	46	95.8
¹³C chemical shifts	48	41	85.4

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Found 1 Document (0.571 seconds)

BMRB: 11055

Sample

Related entities 1. Grb2 SH2, : 1 : 30 : 2 : 22 : 155 entities Detail

Interaction partners 1. Grb2 SH2, : 24 interactors Detail

Experiments performed 1 experiments Detail

Instrument

Sample

Chemical shift validation 3 contents Detail

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	644	601	93.3
¹³C chemical shifts	475	273	57.5
¹⁵N chemical shifts	116	103	88.8

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	442	408	92.3
¹³C chemical shifts	275	193	70.2
¹⁵N chemical shifts	20	17	85.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	71	53	74.6
¹³C chemical shifts	69	28	40.6
¹⁵N chemical shifts	2	2	100.0