NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
28796 | 1a03 | 4430 | cing | 2-parsed | STAR | entry | full |
data_1a03_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1a03 _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_1a03 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1a03 _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 1a03 "Master copy" parsed_1a03 stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1a03 _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 1a03.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1a03 1 1 1a03.mr . . "MR format" 2 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1a03 1 1 1a03.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1a03 1 1 1a03.mr . . "MR format" 4 distance NOE simple 0 parsed_1a03 1 1 1a03.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1a03 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_1a03 _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 CALCIUM-BINDING PROTEIN 08-DEC-97 1A03 *TITLE THE THREE-DIMENSIONAL STRUCTURE OF CA2+-BOUND CALCYCLIN: *TITLE 2 IMPLICATIONS FOR CA2+-SIGNAL TRANSDUCTION BY S100 PROTEINS, *TITLE 3 NMR, 20 STRUCTURES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CALCYCLIN (RABBIT, CA2+); *COMPND 3 CHAIN: A, B; *COMPND 4 SYNONYM: 2A9, CACY, S100A6, PRA; *COMPND 5 ENGINEERED: YES; *COMPND 6 BIOLOGICAL_UNIT: DIMER; *COMPND 7 OTHER_DETAILS: RABBIT, CA2+ *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: ORYCTOLAGUS CUNICULUS; *SOURCE 3 ORGANISM_COMMON: RABBIT; *SOURCE 4 ORGAN: LUNG; *SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 6 EXPRESSION_SYSTEM_STRAIN: DE3; *SOURCE 7 EXPRESSION_SYSTEM_CELL_LINE: BL21; *SOURCE 8 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM; *SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PET; *SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET1120; *SOURCE 11 EXPRESSION_SYSTEM_GENE: R-S100A6 *KEYWDS CALCIUM-BINDING PROTEIN, EF-HAND, S-100 PROTEIN, NMR *EXPDTA NMR, 20 STRUCTURES *AUTHOR M.SASTRY,R.R.KETCHEM,O.CRESCENZI,C.WEBER,M.J.LUBIENSKI, *AUTHOR 2 H.HIDAKA,W.J.CHAZIN *REVDAT 1 02-MAR-99 1A03 0 REMARK 2 REMARK 2 HYDROGEN ATOMS IN THIS RESTRAINT SET HAVE BEEN GIVEN REMARK 2 NAMES CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB REMARK 2 COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE, E.G., J.MOL. REMARK 2 BIOL. 52, 1 (1970)). REMARK 2 REMARK 3 REMARK 3 CA2+ CALCYCLIN NMR RESTRAINTS USED IN STRUCTURE REMARK 3 DETERMINATION. COMPLETE LIST OF NOE AND DIHEDRAL ANGLE REMARK 3 RESTRAINTS. REMARK 3 REMARK 3 DIHEDRAL ANGLE RESTRAINTS-- REMARK 3 FOR EACH SUBUNIT: REMARK 3 LOOSE BACKBONE DIHEDRAL ANGLE RESTRAINTS WERE IMPOSED REMARK 3 FOR 51 RESIDUES WITHIN ELEMENTS OF SECONDARY STRUCTURE. REMARK 3 REMARK 3 TABLE OF DIHEDRAL ANGLE RESTRAINT BOUNDS REMARK 3 ------------------------------------------------------- ; save_ save_MR_file_comment_3 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1a03 _Org_constr_file_comment.ID 2 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 3 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; REMARK 3 REMARK 3 REMARK 3 REMARK 3 NOE DERIVED DISTANCE UPPER BOUND RESTRAINTS-- REMARK 3 THE COMPLETE SET OF DISTANCE UPPER-BOUNDS DERIVED FROM NOES REMARK 3 FOR CA2+ CALCYCLIN ARE GIVEN BELOW. REMARK 3 THESE ARE THE "RAW" CONSTRAINTS WITHOUT ANY CORRECTIONS REMARK 3 APPLIED TO BOUNDS INVOLVING NON-STEREO-SPECIFICALLY REMARK 3 ASSIGNED PROTONS. REMARK 3 THE BOUNDS ARE DERIVED DIFFERENTLY FOR *DISGEO* AND *AMBER* REMARK 3 CALCULATIONS, DEPENDING ON THE TREATMENT OF NON-STEREO- REMARK 3 SPECIFICALLY ASSIGNED PROTONS. REMARK 3 REMARK 3 RESTRAINTS EXACTLY AS WOULD BE USED FOR *DISGEO* AND REMARK 3 *AMBER* CALCULATIONS MAY BE OBTAINED VIA EMAIL FROM THE REMARK 3 AUTHORS: CHAZIN@SCRIPPS.EDU REMARK 3 REMARK 3 *DISGEO*- A MIXED PSEUDO-ATOM/ALL-ATOM REPRESENTATION WAS REMARK 3 USED IN WHICH ALL ALPHA, BETA, GAMMA, AND DELTA REMARK 3 METHYLENE PROTONS ARE REPRESENTED BY EITHER PROTON OR REMARK 3 PSEUDO-ATOM POINTS. REMARK 3 REMARK 3 *AMBER*- ALL-ATOM STRUCTURES WERE USED. (R**-6) DISTANCE REMARK 3 WEIGHTING WAS USED FOR ALL NON-STEREO-SPECIFICALLY REMARK 3 ASSIGNED DIASTEREOTOPIC PROTONS, INCLUDING METHYL REMARK 3 GROUPS. AMBIGUOUS NOE RESTRAINTS (CHEMICAL-SHIFT REMARK 3 DEGENERATE VAL AND LEU METHYLS, OR WHEN ONLY ONE OF REMARK 3 TWO NON-STEREO-ASSIGNED METHYLS EXHIBITS AN NOE), REMARK 3 ARE REFERRED TO COMMON CB OR CG ATOMS, RESPECTIVELY. REMARK 3 REMARK 3 PSEUDOATOM NAMES ARE USED FOR DIASTEREOTOPIC PROTONS, REMARK 3 FOR WHICH STEREOSPECIFIC ASSIGNMENTS COULD NOT BE MADE, REMARK 3 AS INDICATED BY A LEADING "Q". METHYL GROUPS ARE REMARK 3 INDICATED BY "M". REMARK 3 REMARK 3 THE FOLLOWING LIST CONTAINS REMARK 3 502 INTRAMOLECULAR NOES PER SUBUNIT (BOTH SETS LISTED) REMARK 3 42 INTERMOLECULAR NOES REMARK 3 REMARK 3 TABLE OF DISTANCE RESTRAINT UPPER BOUNDS (IN ANGSTROMS) REMARK 3 ATOM 1 ATOM 2 DISTBND REMARK 3 ----------------------------------------------- ; save_
Contact the webmaster for help, if required. Monday, May 13, 2024 7:20:15 AM GMT (wattos1)