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- PDB-1i6y: NMR ENSEMBLE OF ION-SELECTIVE LIGAND A1 FOR PLATELET INTEGRIN ALP... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1i6y | ||||||
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Title | NMR ENSEMBLE OF ION-SELECTIVE LIGAND A1 FOR PLATELET INTEGRIN ALPHAIIB-BETA3 | ||||||
![]() | ION-SELECTIVE LIGAND A1 | ||||||
![]() | CELL ADHESION / integrin / RGD | ||||||
Method | SOLUTION NMR / restrained molecular dynamics, chemical shift refinement. | ||||||
![]() | Smith, J.W. / Le Calvez, H. / Parra-Gessert, L. / Preece, N.E. / Jia, X. / Assa-Munt, N. | ||||||
![]() | ![]() Title: Selection and structure of ion-selective ligands for platelet integrin alpha IIb(beta) 3. Authors: Smith, J.W. / Le Calvez, H. / Parra-Gessert, L. / Preece, N.E. / Jia, X. / Assa-Munt, N. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 50.6 KB | Display | ![]() |
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PDB format | ![]() | 39.1 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
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-Validation report
Summary document | ![]() | 339.7 KB | Display | ![]() |
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Full document | ![]() | 429.5 KB | Display | |
Data in XML | ![]() | 6.1 KB | Display | |
Data in CIF | ![]() | 8.8 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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Links
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Assembly
Deposited unit | ![]()
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1 |
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NMR ensembles |
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Components
#1: Protein/peptide | Mass: 1324.555 Da / Num. of mol.: 1 / Source method: obtained synthetically Details: The peptide was chemically synthesized: Commercial solid phase with cyclization via selective disulphide oxidation. |
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-Experimental details
-Experiment
Experiment | Method: SOLUTION NMR | ||||||||||||||||||||
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NMR experiment |
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NMR details | Text: These structures were determined using standard 2D homonuclear techniques (circa 2000). |
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Sample preparation
Details | Contents: 3mg/ml A1 / Solvent system: 20mM phosphate buffer; 90% H2O, 10% D2O |
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Sample conditions | Ionic strength: 3mg/ml / pH: 6.5 / Pressure: 1 atm / Temperature: 278 K |
Crystal grow | *PLUS Method: other / Details: NMR |
-NMR measurement
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M |
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Radiation wavelength | Relative weight: 1 |
NMR spectrometer | Type: Varian UNITYPLUS / Manufacturer: Varian / Model: UNITYPLUS / Field strength: 500 MHz |
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Processing
NMR software |
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Refinement | Method: restrained molecular dynamics, chemical shift refinement. Software ordinal: 1 Details: Ensemble A1 is based on a total of 117 NOE-derived distance constraints, 10 dihedral angle restraints, 1 covalent -SS- bonds and 1 VRGD, i,i+3 hydrogen bonds respectively. Refinements ...Details: Ensemble A1 is based on a total of 117 NOE-derived distance constraints, 10 dihedral angle restraints, 1 covalent -SS- bonds and 1 VRGD, i,i+3 hydrogen bonds respectively. Refinements incorporated alpha proton and alpha, beta carbon shifts of 7-11 residues. | ||||||||||||||||||||
NMR ensemble | Conformer selection criteria: structures with the lowest energy Conformers calculated total number: 200 / Conformers submitted total number: 15 |