NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
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|
30300 |
1cdn   |
327 | cing | 2-parsed | STAR | entry | full |
data_1cdn_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1cdn
_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_1cdn 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1cdn
_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 1cdn "Master copy" parsed_1cdn
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1cdn
_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 1cdn.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1cdn 1
1 1cdn.mr . . "MR format" 2 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1cdn 1
1 1cdn.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1cdn 1
1 1cdn.mr . . "MR format" 4 distance NOE simple 0 parsed_1cdn 1
1 1cdn.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1cdn 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_1cdn
_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 04-AUG-95 1CDN
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: CALBINDIN D9K;
*COMPND 3 CHAIN: NULL;
*COMPND 4 SYNONYM: INTESTINAL CALCIUM-BINDING PROTEIN, ICBP, ICABP,
*COMPND 5 CABP9K, S100D;
*COMPND 6 ENGINEERED: YES;
*COMPND 7 MUTATION: INS(MET 1), P43G;
*COMPND 8 OTHER_DETAILS: BOVINE MINOR A FORM, CADMIUM-HALF-SATURATED,
*COMPND 9 CADMIUM ION IS BOUND IN C-TERMINAL SITE
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
*SOURCE 3 ORGANISM_COMMON: BOVINE;
*SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 5 EXPRESSION_SYSTEM_PLASMID: PICB1;
*SOURCE 6 EXPRESSION_SYSTEM_GENE: ICABP
*KEYWDS EF-HAND
*EXPDTA NMR, 24 STRUCTURES
*AUTHOR M.AKKE,S.FORSEN,W.J.CHAZIN
*REVDAT 1 14-NOV-95 1CDN 0
HEADER CALCIUM-BINDING PROTEIN
COMPND CALBINDIN D9K (BOVINE MINOR A FORM, CADMIUM-HALF-SATURATED,
COMPND 2 CADMIUM ION IS BOUND IN THE C-TERMINAL SITE)
COMPND 3 (INTESTINAL CALCIUM BINDING PROTEIN, ICBP, ICABP, CABP9K,
COMPND 4 S100D) MUTANT WITH N-TERMINAL MET, PRO 43 REPLACED BY GLY
COMPND 5 (INS(MET 0),P43G) (NMR, 24 STRUCTURES)
SOURCE CALBINDIN D9K: BOVINE (BOS TAURUS)
SOURCE 2 EXPRESSION SYSTEM: (ESCHERICHIA COLI)
SOURCE 3 PLASMID: PICB1
SOURCE 4 GENE: ICABP
EXPDTA NMR
AUTHOR M.AKKE,W.J.CHAZIN
REVDAT
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 (CD2+)1 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, 3JAB AND 3JNHB COUPLING CONSTANTS IN
REMARK 3 ADDITION TO NOES INVOLVING NH, CA, AND, CB PROTONS.
REMARK 3 CHI-2 DIHEDRAL ANGE RESTRAINTS WERE INFERRED BY COMPARISON
REMARK 3 OF THE EXPERIMENTAL AND THEORETICAL RELATIVE NOE
REMARK 3 INTENSITIES FOR THE INTRA-RESIDUE HB-HD 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 40 PHI, 27 CHI1 AND 4 CHI2 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_1cdn
_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 NOE DERIVED DISTANCE UPPER BOUND RESTRAINTS--
REMARK 3 THE COMPLETE SET OF DISTANCE UPPER-BOUNDS DERIVED FROM NOES
REMARK 3 FOR (CD2+)1 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 *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 AND METHYLENE
REMARK 3 GROUP PROTONS ARE INDICATED BY "M" AND "H", RESPECTIVELY.
REMARK 3
REMARK 3 THE FOLLOWING LIST CONTAINS
REMARK 3 203 INTRARESIDUE NOES
REMARK 3 237 SEQUENTIAL NOES
REMARK 3 240 MEDIUM-RANGE NOES
REMARK 3 265 LONG-RANGE NOES
REMARK 3 945 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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