BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	66.3 % (497 of 750)	65.9 % (257 of 390)	66.2 % (194 of 293)	68.7 % (46 of 67)
Backbone	66.6 % (257 of 386)	65.2 % (86 of 132)	67.5 % (129 of 191)	66.7 % (42 of 63)
Sidechain	66.6 % (283 of 425)	66.3 % (171 of 258)	66.3 % (108 of 163)	100.0 % (4 of 4)
Aromatic	48.6 % (36 of 74)	48.6 % (18 of 37)	47.2 % (17 of 36)	100.0 % (1 of 1)
Methyl	83.9 % (47 of 56)	85.7 % (24 of 28)	82.1 % (23 of 28)

1. biphosphorylated beta3 integrin

GSSHHHHHHS SGLVPRGSHM KLLITIHDRK EFAKFEEERA RAKWDTANNP LXKEATSTFT NITXRGT

Show sample condition

Sample

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 273 K, pH 5.9

#	Name	Isotope labeling	Concentration
1	biphosphorylated_beta3_integrin	[U-100% 13C; U-100% 15N]	0.2 mM
2	DSS	natural abundance	1 mM
3	DPC	[U-100% 2H]	150.0 ~ 300.0 mM
4	sodium phosphate	natural abundance	20 mM
5	D2O	natural abundance	95 %
6	H2O	natural abundance	5 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.07 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.11 ppm, Outliers: 2 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1013291

Referencing offset: 0.09 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 15 models in PDB: 2LJE, Strand ID: A Detail

Release date

2011-10-19

Citation

Tyrosine phosphorylation as a conformational switch: a case study of integrin β3 cytoplasmic tail
Deshmukh, L., Meller, N., Alder, N., Byzova, T., Vinogradova, O.
J. Biol. Chem. (2011), 286, 40943-40953, PubMed 21956114 , DOI 10.1074/jbc.M111.231951 , Abstract

Entries sharing articles BMRB: 2 entries Detail

  BMRB: 17930 released on 2011-10-19
    Title monophosphorylated (747pY) beta3 integrin cytoplasmic tail under membrane mimetic conditions
  BMRB: 17932 released on 2011-10-19
    Title monophosphorylated (747pY) beta3 integrin cytoplasmic tail under aqueous conditions

Related entities 1. biphosphorylated (747pY, 759pY) beta3 integrin, : 1 : 3 : 8 entities Detail

Experiments performed 4 experiments Detail

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_17931_2lje.nef
Input source #2: Coordindates	2lje.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	True (see coodinates for details)
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)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:51:LEU:C	1:52:PTR:N	unknown	unknown	n/a
1:52:PTR:C	1:53:LYS:N	unknown	unknown	n/a
1:63:THR:C	1:64:PTR:N	unknown	unknown	n/a
1:64:PTR:C	1:65:ARG:N	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
A	747	PTR	O-PHOSPHOTYROSINE	Assigned chemical shifts, Distance restraints, Torsion angle restraints, Coordinates
A	759	PTR	O-PHOSPHOTYROSINE	Assigned chemical shifts, Distance restraints, Coordinates

Sequence alignments

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

--700-------710-------720-------730-------740-------750-------760--
GSSHHHHHHSSGLVPRGSHMKLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITXRGT
|||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
GSSHHHHHHSSGLVPRGSHMKLLITIHDRKEFAKFEEERARAKWDTANNPLXKEATSTFTNITXRGT
--------10--------20--------30--------40--------50--------60-------

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	67	0	0	100.0

Content subtype: combined_17931_2lje.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	4		No information
1	Assigned chemical shifts	assigned_chem_shift_list_1	Warning	542		70.1 (chain: A, length: 67)
1	Distance restraints	CNS/XPLOR_distance_constraints_2	OK	757 (1)	noe	65.7 (chain: A, length: 67)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_3	OK	58 (58)	.	58.2 (chain: A, length: 67)

Assigned chemical shifts

Saveframe: assigned_chem_shift_list_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 70.1%
- Total number of assignments
  - ¹H chemical shifts: 281
  - ¹³C chemical shifts: 213
  - ¹⁵N chemical shifts: 48
- Completeness of assignments
  - Entity_assemble_ID: A
- 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

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	406	281	69.2
¹³C chemical shifts	307	213	69.4
¹⁵N chemical shifts	74	48	64.9

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	136	92	67.6
¹³C chemical shifts	134	92	68.7
¹⁵N chemical shifts	65	44	67.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	270	189	70.0
¹³C chemical shifts	173	121	69.9
¹⁵N chemical shifts	9	4	44.4

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	29	24	82.8
¹³C chemical shifts	29	23	79.3

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	45	26	57.8
¹³C chemical shifts	44	25	56.8
¹⁵N chemical shifts	1	1	100.0

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_2
- Status: OK
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 65.7%
- Total number of restraints: 757
- Weight of restraints: 1.0 (757)
- Potential type of restraints: square-well-parabolic (757)
- Range of distance target values: 2.23, 3.9 (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

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_3
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 67, Sequence coverage: 58.2%
- Total number of restraints: 58
- Total number of restraints per polymer type: 58
- Weight of restraints: 1.0 (58)
- Potential type of restraints: square-well-parabolic (58)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords cell adhesion, integrin, tyrosine phosphorylation

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BMRB: 17931

Sample

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Entries sharing articles BMRB: 2 entries Detail

Related entities 1. biphosphorylated (747pY, 759pY) beta3 integrin, : 1 : 3 : 8 entities Detail

Experiments performed 4 experiments Detail

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Sample

NMR combined restraints 4 contents Detail