NMR Restraints Grid

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

image	mrblock_id	pdb_id	bmrb_id	cing	stage	program	type
	2010	1bbl	2546	cing	1-original	MR format	comment

*HEADER   GLYCOLYSIS                              20-FEB-92   1BBL    
*COMPND   E3-BINDING DOMAIN OF THE DIHYDROLIPOAMIDE                   
*COMPND  2 SUCCINYLTRANSFERASE (E.C.2.3.1.61) CORE FROM THE           
*COMPND  3 2-OXOGLUTARATE DEHYDROGENASE MULTIENZYME COMPLEX OF        
*COMPND  4 (ESCHERICHIA $COLI) (/NMR$, MINIMIZED AVERAGE STRUCTURE)   
*SOURCE   SYNTHETIC PEPTIDE COMPRISING THE E3-BINDING DOMAIN OF THE   
*SOURCE  2 DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE CORE FROM THE         
*SOURCE  3 2-OXOGLUTARATE DEHYDROGENASE MULTIENZYME COMPLEX OF        
*SOURCE  4 (ESCHERICHIA $COLI)                                        
*REVDAT  1   15-JUL-93 1BBL    0

REMARK Experimental restraints used in the 3D NMR solution structure 
REMARK determination of the E3-binding domain
REMARK of the dihydrolipoamide succinyltransferase core from the
REMARK 2-oxoglutarate dehydrogenase multienzyme complex of E. coli
REMARK
REMARK Authors: G.M. Clore, Mark A. Robien and A.M. Gronenborn
REMARK
REMARK References
REMARK
REMARK 1.  Robien, M.A., Clore, G.M., Omichinski, J.G., Perham, R.N.
REMARK     Appella, E., Sakaguchi, K. and Gronenborn, A.M. (1992)
REMARK     Three-dimensional solution structure of the E3-binding domain
REMARK     of the dihydrolipoamide succinyltransferase core from the
REMARK     2-oxoglutarate dehydrogenase multienzyme complex of E. coli
REMARK     Biochemistry in press
REMARK
REMARK
REMARK    Details of the structure determination and all structural
REMARK    statistics are given in ref. 1 (i.e. agreement with experimental
REMARK    restraints, deviations from ideality for bond lengths, angles,
REMARK    planes and chirality, non-bonded contacts, atomic rms differences
REMARK    between the calculated structures).
REMARK    The structures are based on 630 interproton distance restraints
REMARK    derived from NOE measurements; and 46 phi and 35 psi backbone 
REMARK    torsion angle restraints and 20 chi1 side chain torsion angle 
REMARK    restraints derived from coupling constants and NOE data. The 
REMARK    latter are obtained using
REMARK    the conformational grid search program STEREOSEARCH [Nilges, M.,
REMARK    Clore, G.M. & Gronenborn, A.M. (1990) Biopolymers 29, 813-822
REMARK    The method used to determine the structures
REMARK    is the hybrid metric matrix distance geometry-dynamical simulated
REMARK    annealing method  [Nilges, M., Clore, G.M. & Gronenborn, A.M.
REMARK    FEBS Lett. 229, 317-324 (1988)].
REMARK
REMARK
REMARK    A total of 56 structures were calculated. The coordinates
REMARK    are given in e2o_brookhaven.pdb
REMARK
REMARK
REMARK   NOE approximate interproton distance restraints are listed in (A)
REMARK   and torsion angle restraints in (B).
REMARK

A. NOE interproton distance restraints

The restraints are represented by square-well potentials with the upper (u)
and lower (l) limits given  by u=i+k and l=i-j where the numbers are
entered in the order i,j,k. [Clore et al. (1986) EMBO J. 5, 2729-2735]

The NOEs are classified into three distance ranges corresponding to
strong, medium and weak NOEs.  These are 1.8-2.7 A, 1.8-3.3 A and 1.8-5.0 A,
respectively.  Appropriate corrections to the upper limits for distances
involving methyl, methylene and Tyr and Phe aromatic ring protons, to account
for centre averaging, are carried out as described by Wuthrich et al. 
[J. Mol. Biol. 169, 949-961 (1983)].  In addition, an extra 0.5 A is added
to the upper limits of distances involving methyl protons [Clore et al.
(1983) Biochemistry 26, 8012-8023; Wagner et al. (1987) 
J. Mol. Biol. 196, 611-640].

The atom notation follows standard PDB format.  The # indicates a single
wild card, and the * a full wild card. e.g. For Leu, HD* representes all the
methyl protons; for a normal methylene beta proton, HB# represents the 
two protons.  In these cases, the distances are calculated as centre 
 averages.

Note that the hard sphere van der Waals repulsion term ensures that
the minimum lower limit for all distances is the sum of the relevant
hard sphere atom radii.

(i) Intraresidue restraints

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