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NMR Restraints Grid |
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Result table
(Save to zip file containing files for each block)
image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type |
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32653 |
1ghk ![]() ![]() |
cing | recoord | 2-parsed | STAR | comment |
data_1ghk_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1ghk _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_1ghk 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1ghk _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 1ghk "Master copy" parsed_1ghk stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1ghk _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 1ghk.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1ghk 1 1 1ghk.mr . . XPLOR/CNS 2 distance NOE simple 0 parsed_1ghk 1 1 1ghk.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 0 parsed_1ghk 1 1 1ghk.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1ghk 1 1 1ghk.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1ghk 1 1 1ghk.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1ghk 1 1 1ghk.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1ghk 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_1ghk _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 ACYLTRANSFERASE 16-JAN-96 1GHK *TITLE SOLUTION STRUCTURE OF THE LIPOYL DOMAIN OF THE *TITLE 2 2-OXOGLUTARATE DEHYDROGENASE COMPLEX FROM AZOTOBACTER *TITLE 3 VINELAND II, NMR, 25 STRUCTURES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: E2, THE DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE *COMPND 3 COMPONENT OF 2-OXOGLUTARATE DEHYDROGENASE COMPLEX; *COMPND 4 CHAIN: NULL; *COMPND 5 FRAGMENT: LIPOYL DOMAIN, RESIDUES 1-79; *COMPND 6 SYNONYM: E2; *COMPND 7 EC: 2.3.1.61; *COMPND 8 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: AZOTOBACTER VINELANDII; *SOURCE 3 EXPRESSION_SYSTEM: ESCHERICHIA COLI *KEYWDS GLYCOLYSIS, TRANSFERASE, ACYLTRANSFERASE, LIPOYL *EXPDTA NMR, 25 STRUCTURES *AUTHOR A.BERG,J.VERVOORT,A.DE KOK *REVDAT 1 11-JAN-97 1GHK 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 lipoyl domain of the dihydrolipoamide succinyltransferase component of the 2-oxoglutarate dehydrogenase complex from Azotobacter vinelandii. The method used to determine the solution structures of the lipoyl domain is the hybrid distance geometry-dynamical simulated annealing calculation strategy of Nilges et al. (1988) FEBS Lett. 229, 317-324. 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 1.8 A, the approximate sum of the van der Waals radii. 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. ; save_
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