BMRB: 5021

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 A22

Entity

1. ION-SELECTIVE LIGAND A22 (polymer, Thiol state: all disulfide bound), 13 monomers, 1309.540 Da Detail

XCYCSLRGDC YCX

Formula weight

1309.54 Da

Entity Connection

disulfide 2 Detail

---

ID	Type	Value order	Atom ID 1	Atom ID 2
1	disulfide	sing	1:CYS2:SG	1:CYS12:SG
2	disulfide	sing	1:CYS4:SG	1:CYS10: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: 30.8 %, Completeness (bb): 58.2 % Detail

Download

• NMR-STAR v3.1 (partial)
• BMRB/XML (partial)
• CSV
• TSV

Polymer type: polypeptide(L)

	Total	1H	13C
All	30.8 % (32 of 104)	20.3 % (12 of 59)	44.4 % (20 of 45)
Backbone	58.2 % (32 of 55)	52.2 % (12 of 23)	62.5 % (20 of 32)
Sidechain	16.9 % (10 of 59)	0.0 % (0 of 36)	43.5 % (10 of 23)
Aromatic	0.0 % (0 of 16)	0.0 % (0 of 8)	0.0 % (0 of 8)
Methyl	0.0 % (0 of 4)	0.0 % (0 of 2)	0.0 % (0 of 2)

1. ION-SELECTIVE LIGAND A22

XCYCSLRGDC YCX

Show sample condition

Sample

Pressure 1 atm, Temperature 298.00 K

#	Name	Isotope labeling	Type	Concentration
1	ION-SELECTIVE LIGAND A22			1.5 mg/mL
2	DMSO	[U-2H]		3 mg/mL

Hide sample codition

Protein Blocks Logo

Calculated from 15 models in PDB: 1I8E, Strand ID: A Detail

---

Coupling constant

8 J values in 1 lists
Field strength (¹H) 500 MHz, Pressure 1 atm, Temperature 298.00 K Detail

---

Pressure 1 atm, Temperature 298.00 K

Experiment name E-COSY, DQF-COSY, C13-HSQC, NOESY

List #1 coupling_constants, 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 A22, : 1 entities Detail

Experiments performed 4 experiments Detail