BMRB: 5201

NMR ensemble of ion-selective ligand A1 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 A1

Entity

1. ION-SELECTIVE LIGAND A1 (polymer, Thiol state: all disulfide bound), 13 monomers, 1322.538 Da Detail

XCRVVRGDYL DCX

Formula weight

1322.538 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

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 84.6 %, Completeness: 71.6 %, Completeness (bb): 80.0 % Detail

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Polymer type: polypeptide(L)

	Total	1H	13C
All	71.6 % (78 of 109)	91.9 % (57 of 62)	44.7 % (21 of 47)
Backbone	80.0 % (44 of 55)	100.0 % (23 of 23)	65.6 % (21 of 32)
Sidechain	68.8 % (44 of 64)	87.2 % (34 of 39)	40.0 % (10 of 25)
Aromatic	0.0 % (0 of 8)	0.0 % (0 of 4)	0.0 % (0 of 4)
Methyl	41.7 % (5 of 12)	83.3 % (5 of 6)	0.0 % (0 of 6)

1. A1

XCRVVRGDYL DCX

Show sample condition

Sample

Pressure 1 atm, Temperature 278 (±0.3) K, pH 6.5 (±0.15)

#	Name	Isotope labeling	Type	Concentration
1	A1			3 mg/mL

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Protein Blocks Logo

Calculated from 15 models in PDB: 1I6Y, Strand ID: A Detail

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Release date

2015-04-15

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 A1, : 1 entities Detail

Experiments performed 2 experiments Detail