BMRB: 5020

NMR Ensemble of Ion-Selective Ligand D18 for Platelet Integrin AlphaIIb-Beta3

Authors

Smith, J.W., Le Calvez, H., Parra-Gessert, L., Preece, N.E., Jia, X., Assa-Munt, N.

Assembly

ION-SELECTIVE LIGAND D18

Entity

1. ION-SELECTIVE LIGAND D18 (polymer, Thiol state: all disulfide bound), 13 monomers, 1502.749 Da Detail

XCRWLRGDWR QCX

Formula weight

1502.749 Da

Entity Connection

disulfide 1 Detail

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ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS12:SG

Exptl. method

NMR

Refine. method

RESTRAINED MOLECULAR DYNAMICS AND CHEMICAL SHIFT REFINEMENT.

Data set

assigned_chemical_shifts, coupling_constants

Chem. Shift Complete

Sequence coverage: 84.6 %, Completeness: 27.1 %, Completeness (bb): 60.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	27.1 % (35 of 129)	19.5 % (15 of 77)	38.5 % (20 of 52)
Backbone	60.0 % (33 of 55)	56.5 % (13 of 23)	62.5 % (20 of 32)
Sidechain	13.1 % (11 of 84)	3.7 % (2 of 54)	30.0 % (9 of 30)
Aromatic	0.0 % (0 of 22)	0.0 % (0 of 12)	0.0 % (0 of 10)
Methyl	0.0 % (0 of 4)	0.0 % (0 of 2)	0.0 % (0 of 2)

1. ION-SELECTIVE LIGAND D18

XCRWLRGDWR QCX

Show sample condition

Sample

Pressure 1 atm, Temperature 278.00 K, pH 6.50

#	Name	Isotope labeling	Type	Concentration
1	ION-SELECTIVE LIGAND D18			3 mg/mL
2	phosphate buffer			10 mM
3	H2O			95 %
4	D2O			5 %

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Protein Blocks Logo

Calculated from 15 models in PDB: 1I98, Strand ID: A Detail

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Coupling constant

9 J values in 1 lists
Field strength (¹H) 500 MHz, Pressure 1 atm, Temperature 278.00 K, pH 6.50 Detail

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Pressure 1 atm, Temperature 278.00 K, pH 6.50

Experiment name DQF-COSY, NOESY

List #1 J-values_set_1, Field strength (¹H) 500 MHz

Release date

2015-04-14

Citation

Selection and structure of ion-selective ligands for platelet integrin alpha IIb(beta) 3
Smith, J.W., Le Calvez, H., Parra-Gessert, L., Preece, N.E., Jia, X., Assa-Munt, N.
J. Biol. Chem. (2002), 277, 10298-10305, PubMed 11748219 , DOI 10.1074/jbc.M108071200 , Abstract

Related entities 1. ION-SELECTIVE LIGAND D18, : 1 entities Detail

Experiments performed 2 experiments Detail