NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type |
|
|
33833 |
1iyu   |
cing | recoord | 2-parsed | STAR | comment |
data_1iyu_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1iyu
_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_1iyu 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1iyu
_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 1iyu "Master copy" parsed_1iyu
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1iyu
_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 1iyu.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1iyu 1
1 1iyu.mr . . XPLOR/CNS 2 distance NOE simple 0 parsed_1iyu 1
1 1iyu.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 0 parsed_1iyu 1
1 1iyu.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1iyu 1
1 1iyu.mr . . XPLOR/CNS 5 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1iyu 1
1 1iyu.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1iyu 1
1 1iyu.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1iyu 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_1iyu
_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 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
;
save_
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