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 |
|
|
30433 |
1clb   |
327 | cing | 2-parsed | STAR | entry | full |
data_1clb_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_1clb
_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_1clb 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_1clb
_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 1clb "Master copy" parsed_1clb
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_1clb
_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 1clb.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1clb 1
1 1clb.mr . . "MR format" 2 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1clb 1
1 1clb.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 parsed_1clb 1
1 1clb.mr . . "MR format" 4 distance NOE simple 0 parsed_1clb 1
1 1clb.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1clb 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_1clb
_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-FEB-95 1CLB
*COMPND CALBINDIN D9K (BOVINE MINOR A FORM, APO) (INTESTINAL CALCIUM
*COMPND 2 BINDING PROTEIN, ICBP, ICABP, CABP9K, S100D) MUTANT WITH
*COMPND 3 N-TERMINAL MET, PRO 43 REPLACED BY GLY (INS(MET 0),P43G)
*COMPND 4 (NMR, 33 STRUCTURES)
*SOURCE CALBINDIN D9K: BOVINE (BOS TAURUS)
*SOURCE 2 EXPRESSION SYSTEM: (ESCHERICHIA COLI)
*SOURCE 3 PLASMID: PICB1
*SOURCE 4 GENE: ICABP
*AUTHOR N.J.SKELTON,W.J.CHAZIN
*REVDAT 1 20-APR-95 1CLB 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 APO CALBINDIN D9K.
REMARK 2
REMARK 3
REMARK 3 APO CALBINDIN D9K NMR RESTRAINTS USED IN STRUCTURE
REMARK 3 DETERMINATION. COMPLETE LIST OF HYDROGEN-BOND, NOE AND
REMARK 3 DIHEDRAL ANGLE RESTRAINTS.
REMARK 3
REMARK 3
REMARK 3 HYDROGEN BONDS RESTRAINTS--
REMARK 3 23 HYDROGEN BOND DISTANCE RESTRAINTS WERE USED FOR
REMARK 3 *DISGEO* CALCULATIONS. NO HYDROGEN BOND RESTRAINTS WERE
REMARK 3 USED FOR *AMBER* RESTRAINED ENERGY MINIMIZATION OR
REMARK 3 RESTRAINED MOLECULAR DYNAMICS CALCULATIONS.
REMARK 3
REMARK 3 THE DISTANCE BOUNDS USED WERE:
REMARK 3 (DONOR-ACCEPTOR, LOWER BOUND-UPPER BOUND) (ANGSTROMS)
REMARK 3 HN-O, 1.8-2.0
REMARK 3 N-O, 2.7-3.0
REMARK 3
REMARK 3 DONOR ACCEPTOR
REMARK 3 -----------------------
REMARK 3 8 GLY 4 GLU
REMARK 3 9 ILE 5 GLU
REMARK 3 10 PHE 6 LEU
REMARK 3 11 GLU 7 LYS
REMARK 3 29 LYS 25 LYS
REMARK 3 33 GLN 29 LYS
REMARK 3 34 THR 30 LEU
REMARK 3 35 GLU 31 LEU
REMARK 3 50 PHE 46 LEU
REMARK 3 68 VAL 64 GLU
REMARK 3 69 LEU 65 GLU
REMARK 3 70 VAL 66 PHE
REMARK 3 71 LYS 67 GLN
REMARK 3 72 LYS 68 VAL
REMARK 3 23 LEU 61 VAL
REMARK 3 61 VAL 23 LEU
REMARK 3
REMARK 3
REMARK 3 DIHEDRAL ANGLE RESTRAINTS--
REMARK 3 DIHEDRAL ANGLE RESTRAINTS ARE DERIVED USING THE
REMARK 3 CONFORMATIONAL GRID SEARCH PROGRAM *HABAS* (GUNTERT, P.,
REMARK 3 BRAUN, W., BILLETER, M., & WUTHRICH, K. (1989) J. AM.
REMARK 3 CHEM. SOC. 111, 3997) WHICH UTILIZES EXPERIMENTALLY MEASURED
REMARK 3 3JHNA AND 3JAB COUPLING CONSTANTS IN ADDITION TO NOES
REMARK 3 INVOLVING NH, CA, AND, CB PROTONS. THE FOLLWING RESTRAINTS
REMARK 3 WERE USED IN THE *AMBER* CALCULATIONS.
REMARK 3 (45 PHI, 52 PSI AND 25 CHI-1)
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_1clb
_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 APO CALBINDIN D9K ARE GIVEN BELOW. THE BOUNDS
REMARK 3 ARE DERIVED DIFFERENTLY FOR *DISGEO* AND *AMBER CALCULATIONS.
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 WITH A 2.2 ANGSTROM CORRECTION.
REMARK 3
REMARK 3 PSEUDOATOM NAMES ARE USED FOR DIASTEREOTOPIC PROTONS,
REMARK 3 FOR WHICH STERESPECIFIC 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 RESTRAINT LISTS EXACTLY CORRESPONDING TO THOSE USED FOR THE
REMARK 3 *DISGEO* AND *AMBER* CALCULATIONS MAY BE OBTAINED FROM THE
REMARK 3 AUTHORS ON REQUEST USING E-MAIL (CHAZIN@SCRIPPS.EDU).
REMARK 3
REMARK 3 THE FOLLOWING LIST CONTAINS
REMARK 3 144 INTRARESIDUE NOES
REMARK 3 277 SEQUENTIAL NOES
REMARK 3 268 MEDIUM-RANGE NOES
REMARK 3 305 LONG-RANGE NOES
REMARK 3 994 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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