NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type |
29694 | 1bal | 2546 | cing | recoord | dress | 2-parsed | STAR | comment |
data_1bal_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1bal _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_1bal 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1bal _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 1bal "Master copy" parsed_1bal stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1bal _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 1bal.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1bal 1 1 1bal.mr . . XPLOR/CNS 2 distance NOE simple 0 parsed_1bal 1 1 1bal.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1bal 1 1 1bal.mr . . XPLOR/CNS 4 distance NOE simple 0 parsed_1bal 1 1 1bal.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1bal 1 1 1bal.mr . . XPLOR/CNS 6 distance NOE simple 0 parsed_1bal 1 1 1bal.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_1bal 1 1 1bal.mr . . XPLOR/CNS 8 distance NOE simple 0 parsed_1bal 1 1 1bal.mr . . n/a 9 comment "Not applicable" "Not applicable" 0 parsed_1bal 1 1 1bal.mr . . XPLOR/CNS 10 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1bal 1 1 1bal.mr . . "MR format" 11 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1bal 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_1bal _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 1BAL *COMPND DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE (E3-BINDING DOMAIN) *COMPND 2 (E.C.2.3.1.61) CORE FROM THE 2-OXOGLUTARATE DEHYDROGENASE *COMPND 3 MULTIENZYME COMPLEX OF (ESCHERICHIA COLI) (NMR, *COMPND 4 56 SIMULATED ANNEALING STRUCTURES) *SOURCE SYNTHETIC PEPTIDE BASED ON THE SEQUENCE OF THE *SOURCE 2 (ESCHERICHIA COLI) MULTIENZYME *EXPDTA NMR *AUTHOR G.M.CLORE,M.A.ROBIEN,A.M.GRONENBORN *REVDAT 1 31-JAN-94 1BAL 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 centreaverages. 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 ; save_
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