NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	in_recoord	stage	program	type
	6415	1iyu	cing	recoord	1-original	MR format	comment

*HEADER   ACYLTRANSFERASE                         25-SEP-96   1IYU    
*TITLE    LIPOYL DOMAIN OF PYRUVATE DEHYDROGENASE COMPLEX, NMR,       
*TITLE   2 MINIMIZED AVERAGE STRUCTURE                                
*COMPND   MOL_ID: 1;                                                  
*COMPND  2 MOLECULE: DIHYDROLIPOAMIDE ACETYLTRANSFERASE COMPONENT OF  
*COMPND  3 PYRUVATE DEHYDROGENASE COMPLEX;                            
*COMPND  4 CHAIN: NULL;                                               
*COMPND  5 FRAGMENT: LIPOYL DOMAIN, RESIDUES 1 - 79;                  
*COMPND  6 SYNONYM: E2P;                                              
*COMPND  7 EC: 2.3.1.12                                               
*SOURCE   MOL_ID: 1;                                                  
*SOURCE  2 ORGANISM_SCIENTIFIC: AZOTOBACTER VINELANDII                
*KEYWDS   GLYCOLYSIS, TRANSFERASE, ACYLTRANSFERASE, LIPOYL            
*EXPDTA   NMR, MINIMIZED AVERAGE STRUCTURE                            
*AUTHOR   A.BERG,J.VERVOORT,A.DE KOK                                  
*REVDAT  1   12-MAR-97 1IYU    0                                      



This file contains the experimental data (NOE distance constraints,
hydrogen bond distance constraints, and dihedral angle constraints)
for the determination of the three-dimensional solution structure
of the N-terminal lipoyl domain of the dihydrolipoamide acetyltransferase
component of the pyruvate dehydrogenase complex from Azotobacter
vinelandii.

The method used to determine the solution structures of the lipoyl domain
is the ab initio dynamical simulated annealing calculation
strategy of Nilges et al. (1991)In: Computational aspects of the study of
biological macromolecules by nuclear magnetic resonance spectroscopy
(Hoch, J.C., et al. eds.) pp 451-455, Plenum Press, New York.
X-PLOR version 3.1 was used for the structure calculation.

 NOEs are grouped into strong, medium and weak categories,
 corresponding to upper-bound interproton distance constraints
 of 2.7, 3.3, and 5.0 A, respectively. An additional 0.5 A is added
 to the upper limits for distances involving methyl groups. 
 In all cases, the lower-bound distance constraint is set to 0.0 A.
 NOEs which partially overlapped in the spectra were conservatively
 assigned an upper bound constraint of 5.0 A if their intensity 
 grouping was ambiguous.
 The standard pseudoatom corrections (Wuthrich et al., 1983) are
 applied to methyl groups, degenerate diastereotopic hydrogen atoms,
 and diastereotopic hydrogen groups for which only one NOE was observed.
 For stereospecifically unassigned diastereotopic substituents for which
 NOEs to both hydrogens were observed, the DIANA treatment of
 diastereotopic hydrogens is used. In cases where both NOEs had an equal
 upper distance limit, no pseudoatom correction is applied. In cases
 where both NOEs have different upper distance limits, the upper distance
 limit of both NOEs is set equal to the higher limit of the two, and an
 extra 'DIANA' pseudoatom distance constraint is calculated and added
 to the constraint list, indicated by '!!' in the constraint list.


!!NOE distance constraints

Contact the webmaster for help, if required. Sunday, July 7, 2024 6:46:33 PM GMT (wattos1)