BMRBj - BMREntryMaster

Found 1 Document (1.08 seconds)

BMRB: 16771

2KV9

Integrin beta3 subunit in a disulfide linked alphaIIb-beta3 cytosolic domain

Authors

Metcalf, D.G., Kielec, J.M., Valentine, K.G., Wand, A., Bennett, J.S., William, D.F., Moore, D.T., Molnar, K.

Assembly

alphaIIb beta3

Entity

1. alphaIIb (polymer, Thiol state: all disulfide bound), 25 monomers, 2994.205 Da Detail

SPECWKVGFF KRNRPPLEED DEEGE

2. beta3 (polymer, Thiol state: all disulfide bound), 75 monomers, 8699.661 Da Detail

MGSSHHHHHH SSGLVPRGSH MSPECLIWKL LITIHDRKEF AKFEEERARA KWDTANNPLY KEATSTFTNI TYRGT

Total weight

11693.866 Da

Max. entity weight

8699.661 Da

Entity Connection

disulfide 1 Detail

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS4:SG	2:CYS25:SG

Exptl. method

solution NMR

Refine. method

simulated annealing

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 53.0 %, Completeness: 50.7 %, Completeness (bb): 51.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	50.7 % (600 of 1184)	49.9 % (310 of 621)	51.3 % (237 of 462)	52.5 % (53 of 101)
Backbone	51.4 % (302 of 588)	50.0 % (100 of 200)	52.0 % (153 of 294)	52.1 % (49 of 94)
Sidechain	50.7 % (350 of 690)	49.9 % (210 of 421)	51.9 % (136 of 262)	57.1 % (4 of 7)
Aromatic	35.8 % (48 of 134)	35.8 % (24 of 67)	35.9 % (23 of 64)	33.3 % (1 of 3)
Methyl	77.8 % (56 of 72)	77.8 % (28 of 36)	77.8 % (28 of 36)

1. alphaIIb

SPECWKVGFF KRNRPPLEED DEEGE

2. beta3

MGSSHHHHHH SSGLVPRGSH MSPECLIWKL LITIHDRKEF AKFEEERARA KWDTANNPLY KEATSTFTNI TYRGT

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0, Details 10% 13C used to distinguish pro-chiral methyls in valine and leucine side chains.

#	Name	Isotope labeling	Concentration
9	sodium phosphate	natural abundance	5 mM
10	DPC	[U-99% 2H]	100 mM
11	sodium azide	natural abundance	0.02 %
12	TFA	natural abundance	25 mM
13	entity_beta3	[U-10% 13C; U-99% 15N]	1 mM
14	entity_alphaIIb	natural abundance	1 mM
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.25
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1

Referencing offset: -0.26 ppm, Outliers: 2 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.25
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1

Referencing offset: -0.26 ppm, Outliers: 2 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.25
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1

Referencing offset: 0.06 ppm, Outliers: 1 Detail

LACS Plot; CO

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	na	indirect	0.25
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	na	indirect	0.1

Referencing offset: 0.54 ppm, Outliers: 4 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 2KV9, Strand ID: B Detail

Release date

2011-05-18

Citation

NMR analysis of the alphaIIb beta3 cytoplasmic interaction suggests a mechanism for integrin regulation
Metcalf, D.G., Moore, D.T., Wu, Y., Kielec, J.M., Molnar, K., Valentine, K.G., Wand, A., Bennett, J.S., DeGrado, W.F.
Proc. Natl. Acad. Sci. U. S. A. (2010), 107, 22481-22486, PubMed 21156831 , DOI 10.1073/pnas.1015545107 , Abstract

Related entities 1. alphaIIb, : 7 : 9 entities Detail

Related entities 2. beta3, : 4 entities Detail

Interaction partners 1. alphaIIb, : 4 interactors Detail

More details for 4 interactors identified by 4 citations

Experiments performed 12 experiments Detail

1 3D CBCA(CO)NH

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

2 3D HNCO

Instrument

Varian INOVA - 500 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

3 3D HNCACB

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

4 3D HCCH-TOCSY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

5 3D HNHA

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

6 3D 1H-15N NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

7 3D 1H-15N TOCSY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

8 3D 1H-13C NOESY

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

9 2D 1H-15N HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

10 2D 1H-13C HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0, Details 10% 13C used to distinguish pro-chiral methyls in valine and leucine side chains.

#	Name	Isotope labeling	Concentration
9	sodium phosphate	natural abundance	5 mM
10	DPC	[U-99% 2H]	100 mM
11	sodium azide	natural abundance	0.02 %
12	TFA	natural abundance	25 mM
13	entity_beta3	[U-10% 13C; U-99% 15N]	1 mM
14	entity_alphaIIb	natural abundance	1 mM
15	H2O	natural abundance	90 %
16	D2O	natural abundance	10 %

11 2D 1H-13C HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

12 4D (13C)HSQC-NOESY-(13C)HSQC

Instrument

Varian INOVA - 750 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 310 K, pH 6.0

#	Name	Isotope labeling	Concentration
1	sodium phosphate	natural abundance	5 mM
2	DPC	[U-99% 2H]	100 mM
3	sodium azide	natural abundance	0.02 %
4	TFA	natural abundance	25 mM
5	entity_beta3	[U-99% 13C; U-99% 15N]	1 mM
6	entity_alphaIIb	natural abundance	1 mM
7	H2O	natural abundance	90 %
8	D2O	natural abundance	10 %

nullKeywords beta3, CD61, GPIIIa, integrin beta3, platelet glycoprotein IIIa

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Found 1 Document (1.08 seconds)

BMRB: 16771

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. alphaIIb, : 7 : 9 entities Detail

Related entities 2. beta3, : 4 entities Detail

Interaction partners 1. alphaIIb, : 4 interactors Detail

Experiments performed 12 experiments Detail

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