NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
30647 | 1d1o | 4581 | cing | 2-parsed | STAR | entry | full |
data_1d1o_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1d1o _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_1d1o 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1d1o _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 1d1o "Master copy" parsed_1d1o stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1d1o _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 1d1o.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1d1o 1 1 1d1o.mr . . "MR format" 2 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1d1o 1 1 1d1o.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1d1o 1 1 1d1o.mr . . "MR format" 4 distance NOE simple 0 parsed_1d1o 1 1 1d1o.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1d1o 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_1d1o _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 SIGNALING PROTEIN 20-SEP-99 1D1O *TITLE COOPERATIVITY IN EF-HAND CA2+-BINDING PROTEINS: EVIDENCE OF *TITLE 2 SITE-SITE COMMUNICATION FROM BINDING-INDUCED CHANGES IN *TITLE 3 STRUCTURE AND DYNAMICS OF N56A CALBINDIN D9K *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CALBINDIN D9K; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: CALBINDIN D9K; *COMPND 5 ENGINEERED: YES; *COMPND 6 MUTATION: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; *SOURCE 3 ORGANISM_COMMON: BOVINE; *SOURCE 4 EXPRESSION_SYSTEM_COMMON: BACTERIA; *SOURCE 5 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID *KEYWDS EF-HAND, CALCIUM-BINDING PROTEIN, NMR, SIGNAL TRANSDUCTION *EXPDTA NMR, 24 STRUCTURES *AUTHOR L.MALER, J.BLANKENSHIP, M.RANCE, W.J.CHAZIN *REVDAT 1 08-MAR-00 1D1O 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)), AND WHERE POSSIBLE, ARE CONSISTENT WITH REMARK 2 HYDROGEN ATOM NAMES IN THE CORRESPONDING PDB COORDINATE ENTRY REMARK 2 FOR (CD2+)1 CALBINDIN D9K. REMARK 2 REMARK 3 REMARK 3 (CA2+)1 N56A CALBINDIN D9K 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 DIHEDRAL ANGLE RESTRAINTS ARE DERIVED FROM EXPERIMENTALLY REMARK 3 MEASURED 3JHNA COUPLING CONSTANTS IN REMARK 3 ADDITION TO NOES INVOLVING NH, CA, AND, CB PROTONS. REMARK 3 CHI-1 DIHEDRAL ANGLE RESTRAINTS WERE INFERRED BY COMPARISON REMARK 3 OF THE EXPERIMENTAL AND THEORETICAL RELATIVE NOE REMARK 3 INTENSITIES FOR THE INTRA-RESIDUE NOE CROSS-PEAKS, AS REMARK 3 DESCRIBED IN THE PAPER CITED IN THE JRNL RECORD OF THE REMARK 3 COORDINATE FILE. REMARK 3 IN TOTAL THERE ARE 47 PHI, 32 PSI AND 5 CHI1 CONSTRAINTS. 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_1d1o _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 NOE DERIVED DISTANCE UPPER BOUND RESTRAINTS-- REMARK 3 THE COMPLETE SET OF DISTANCE UPPER-BOUNDS DERIVED FROM NOES REMARK 3 FOR (CA2+)1 N56A CALBINDIN D9K 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 *DIANA* 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 *DIANA* AND REMARK 3 *AMBER* CALCULATIONS MAY BE OBTAINED VIA EMAIL FROM THE REMARK 3 AUTHORS: CHAZIN@SCRIPPS.EDU REMARK 3 REMARK 3 *DIANA*- 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 AND METHYLENE REMARK 3 GROUP PROTONS ARE INDICATED BY LEADING "Q" AND "H", REMARK 3 RESPECTIVELY. REMARK 3 REMARK 3 THE FOLLOWING LIST CONTAINS REMARK 3 225 INTRARESIDUE NOES REMARK 3 235 SEQUENTIAL NOES REMARK 3 231 MEDIUM-RANGE NOES REMARK 3 219 LONG-RANGE NOES REMARK 3 910 TOTAL NOES REMARK 3 REMARK 3 TABLE OF DISTANCE RESTRAINT UPPER BOUNDS (IN ANGSTROMS) REMARK 3 ATOM 1 ATOM 2 DISTBND REMARK 3 ----------------------------------------------- ; save_
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