NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
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29717 |
1bbl   |
2546 | cing | 2-parsed | STAR | comment |
data_1bbl_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1bbl
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_1bbl 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1bbl
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 1bbl "Master copy" parsed_1bbl
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1bbl
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 1bbl.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1bbl 1
1 1bbl.mr . . XPLOR/CNS 2 distance NOE simple 0 parsed_1bbl 1
1 1bbl.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1bbl 1
1 1bbl.mr . . XPLOR/CNS 4 distance NOE simple 0 parsed_1bbl 1
1 1bbl.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1bbl 1
1 1bbl.mr . . XPLOR/CNS 6 distance NOE simple 0 parsed_1bbl 1
1 1bbl.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1bbl 1
1 1bbl.mr . . XPLOR/CNS 8 distance NOE simple 0 parsed_1bbl 1
1 1bbl.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1bbl 1
1 1bbl.mr . . XPLOR/CNS 10 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1bbl 1
1 1bbl.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1bbl 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1bbl
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.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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save_
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