1ILP | pdb_00001ilp

CXCR-1 N-TERMINAL PEPTIDE BOUND TO INTERLEUKIN-8


SOLUTION NMR
NMR Experiment
ExperimentTypeSample ContentsSolventIonic StrengthpHPressureTemperature (K)Spectrometer
1ASSIGNMENT: SEE REFERENCE 1; RESTRAINTS: 3D 15N-EDITED-NOESY HSQC 0.15 M5.51 atm308
23D 13C-FILTERED 0.15 M5.51 atm308
313C-EDITED-NOESY HMQC 0.15 M5.51 atm308
42D 15N-FILTERED NOESY 0.15 M5.51 atm308
52D 13C-FILTERED NOESY (100MS) 0.15 M5.51 atm308
615N-FILTERED NOESY (ALL MIXING TIMES = 100 MS) 0.15 M5.51 atm308
NMR Spectrometer Information
SpectrometerManufacturerModelField Strength
1BrukerAMX 500500
NMR Refinement
MethodDetailsSoftware
RESTRAINED MOLECULAR DYNAMICSINITIAL COORDINATES FOR IL-8 WERE TAKEN FROM PDB ENTRY 1IL8; A LINEAR CHAIN FOR THE CXCR-1 FRAGMENT WAS BUILT IN INSIGHT (MSI). THE CXCR-1 FRAGMENT WAS POSITIONED RANDOMLY WITH RESPECT TO IL8 - OBTAIN 40 STARTING CONFORMATIONS. THE INITIAL STRUCTURES WERE THEN REFINED USING RMD WITH THE AMBER ALL ATOM FORCE FIELD AS IMPLIMENTED WITHIN DISCOVER. ALL OF IL8 MONOMER B AND PARTS OF IL8 MONOMER A (2-7, 22-38 AND 51-72) WERE KEPT FIXED DURING THE REFINEMENT SINCE CHEMICAL SHIFT CHANGES INDICATED THAT THESE PORTION OF THE MOLECULE WERE NOT PERTURBED BY PEPTIDE BINDING. SEE JRNL ENTRY FOR MORE DETAILS.Discover
NMR Ensemble Information
Conformer Selection CriteriaLEAST RESTRAINT VIOLATION ENERGY
Conformers Calculated Total Number40
Conformers Submitted Total Number20
Additional NMR Experimental Information
DetailsTHE ASSIGNMENTS WERE MADE USING TRIPLE RESONANCE NMR EXPERIMENTS CONDUCTED ON 13C/15N LABELED IL-8 BOUND TO UNLABELED CXCR-1 PEPTIDE (SEE JRNL ENTRY FOR MORE DETAILS) NOE RESTRAINTS WERE OBTAINED FROM 15N EDITED EXPERIMENTS (INTRA IL8), 13C OR 15N FILTERED EXPERIMENTS (INTRA CXCR-1) OR 13C-FILTERED/ EDITED EXPERIMENTS (INTERMOLECULAR RESTRAINTS)
Computation: NMR Software
#ClassificationVersionSoftware NameAuthor
1refinementDiscoverBIOSYM
2structure solutionMSI DISCOVERDISCOVER