NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype |
|
|
33640 |
1iml   |
cing | 2-parsed | STAR | entry | full |
data_1iml_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1iml
_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_1iml 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1iml
_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 1iml "Master copy" parsed_1iml
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1iml
_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 1iml.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1iml 1
1 1iml.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_1iml 1
1 1iml.mr . . DSPACE 3 distance "general distance" simple 0 parsed_1iml 1
1 1iml.mr . . n/a 4 comment "Not applicable" "Not applicable" 0 parsed_1iml 1
1 1iml.mr . . DSPACE 5 distance "general distance" simple 0 parsed_1iml 1
1 1iml.mr . . n/a 6 comment "Not applicable" "Not applicable" 0 parsed_1iml 1
1 1iml.mr . . DSPACE 7 distance "hydrogen bond" simple 0 parsed_1iml 1
1 1iml.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 parsed_1iml 1
1 1iml.mr . . DSPACE 9 distance "hydrogen bond" simple 0 parsed_1iml 1
1 1iml.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_1iml 1
1 1iml.mr . . DSPACE 11 distance NOE simple 0 parsed_1iml 1
1 1iml.mr . . "MR format" 12 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1iml 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_1iml
_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 METAL-BINDING PROTEIN 23-DEC-95 1IML
*TITLE CYSTEINE RICH INTESTINAL PROTEIN, NMR, 48 STRUCTURES
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: CYSTEINE RICH INTESTINAL PROTEIN;
*COMPND 3 CHAIN: NULL;
*COMPND 4 SYNONYM: CRIP;
*COMPND 5 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS RATTUS;
*SOURCE 3 ORGANISM_COMMON: RAT;
*SOURCE 4 ORGAN: SMALL INTESTINE;
*SOURCE 5 TISSUE: SMOOTH MUSCLE;
*SOURCE 6 CELL: SMOOTH MUSCLE CELLS;
*SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
*SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-3A NOVAGEN;
*SOURCE 10 EXPRESSION_SYSTEM_GENE: CRIP
*KEYWDS METAL-BINDING PROTEIN, LIM DOMAIN PROTEIN
*EXPDTA NMR, 48 STRUCTURES
*AUTHOR G.C.PEREZ-ALVARADO,J.L.KOSA,H.A.LOUIS,M.C.BECKERLE,
*AUTHOR 2 D.R.WINGE,M.F.SUMMERS
*REVDAT 1 11-JUL-96 1IML 0
;
save_
save_MR_file_comment_2
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1iml
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 2
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
Experimental Restraints for the NMR Structures of the
LIM Only protein Cysteine Rich Intestinal Protein, CRIP
The solution NMR 3D structure of the Cysteine Rich Intestinal Protein,
CRIP, is based on 500 distance restraints derived
from the NOE data and 17 metal restraints. Hydrogen bond distance restraints
were not used for generation and refinement of the last 12 MODELS (MODEL 37-48).
A complete list of experimental restraints follows:
List of residues with corresponding numbering in the sequence
of the 48 MODELS:
1 PKCPKCDKEV YFAERVTSLG
21 KDWHRPCLKC EKCGKTLTSG
41 GHAEHEGKPY CNHPCYSAMP
61 GPKGFGRGGA ESHTFK
Pro-1 Lys-2 Cys-3 Pro-4 Lys-5 Cys-6 Asp-7 Lys-8 Glu-9 Val-10
Tyr-11 Phe-12 Ala-13 Glu-14 Arg-15 Val-16 Thr-17 Ser-18 Leu-19 Gly-20
Lys-21 Asp-22 Trp-23 His-24 Arg-25 Pro-26 Cys-27 Leu-28 Lys-29 Cys-30
Glu-31 Lys-32 Cys-33 Gly-34 Lys-35 Thr-36 Leu-37 Thr-38 Ser-39 Gly-40
Gly-41 His-42 Ala-43 Glu-44 His-45 Glu-46 Gly-47 Lys-48 Pro-49 Tyr-50
Cys-51 Asn-52 His-53 Pro-54 Cys-55 Tyr-56 Ser-57 Ala-58 Met-59 Phe-60
Gly-61 Pro-62 Lys-63 Gly-64 Phe-65 Gly-66 Arg-67 Gly-68 Gly-69 Ala-70
Glu-71 Ser-72 His-73 Thr-74 Phe-75 Lys-76
NOE Interproton distance restraints. Distances are in Angstroms (A)
Strong 1.8 - 2.7 A
Medium 1.8 - 3.3 A
Weak 1.8 - 5.0 A
Restraints to dummy atoms:
+ 0.5 for -CH3
+ 2.13 for cg-cd-hd of Tyr and Phe
+ 2.13 for cz-ce-he of Tyr
+ 2.14 for cz-ce-he of Phe
Metal restraints used to enforce Zn-S and Zn-N bond distances,
and to ensure proper hybridization of the His-Nd and Cys-Sg atoms
(distances in A)
LB= Lower Bound
UB= Upper Bound
ATOM 1 ATOM 2 distance
;
save_
save_MR_file_comment_4
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1iml
_Org_constr_file_comment.ID 3
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 4
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
ATOM 1 ATOM 2 LB UB
;
save_
save_MR_file_comment_6
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1iml
_Org_constr_file_comment.ID 4
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 6
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
_________H-BOND RESTRAINTS___________
----------NH-S HBONDS--------------
ATOM 1 ATOM 2 LB UB
;
save_
save_MR_file_comment_8
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1iml
_Org_constr_file_comment.ID 5
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 8
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
----------NH-O HBONDS--------------
ATOM 1 ATOM 2 LB UB
;
save_
save_MR_file_comment_10
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_1iml
_Org_constr_file_comment.ID 6
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 10
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;
__________ NOE RESTRAINTS_____________
Strong 1.8 - 2.7
Medium 1.8 - 3.3
Weak 1.8 - 5.0
+0.5 for methyls
LB= Lower Bound
UB= Upper Bound
ATOM 1 ATOM 2 LB UB
;
save_
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