1CWZ | pdb_00001cwz

Solution structure of the analogue retro-inverso (MA-S)REGRIGGC in contact with the monoclonal antibody MAB 4X11, NMR, 7 structures


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
1COSY, TOCSY, NOESY5MM PEPTIDE, 0.1 MM MAB. 100 MM PHOSPHATE BUFFER CONTAINING 0.02% SODIUM AZIDE0.1M PHOSPHATE71 atm277
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerDRX400
NMR Refinement
MethodDetailsSoftware
ENERGY MINIMISATION MOLECULAR DYNAMICS (SIMULATED ANNEALING)THE STRUCTURES ARE BASED ON A SET OF 35 TO 60 BACKBONE-BACKBONE, BACKBONE-SIDE CHAIN AND SIDE CHAIN-SIDE CHAIN DISTANCE RESTRAINTS. THE PHI ANGLE FOR THE NON GLYCINE D-RESIDUES WAS CONSTRAINED BETWEEN 0 AND 175. A DISTANCE DEPENDENT DIELECTRIC CONSTANT EQUAL TO 4R WAS APPLIED. THE NET ELECTRIC CHARGES WERE DECREASED, WHILE THOSE OF THE N AND C-TERMINAL CHARGED GROUPS WERE NEGLECTED.DYANA
NMR Ensemble Information
Conformer Selection Criteriastructures with the lowest energy
Conformers Calculated Total Number50
Conformers Submitted Total Number7
Representative Model6 (lowest energy)
Additional NMR Experimental Information
DetailsTHE PEPTIDE/MAB MOLAR RATIO WAS ADJUSTED TO 50/1(I.E. 5 MM OF PEPTIDE AND 0.1 MM OF MAB)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1structure solutionDYANA1.4GUNTERT, WUTHRICH
2structure solutionDiscover3MOLECULAR SIMULATIONS INC.
3refinementDiscover3MOLECULAR SIMULATIONS INC.