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 |
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54524 |
3eza   |
4264 | cing | 2-parsed | STAR | comment |
data_3eza_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_3eza
_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_3eza 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_3eza
_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 3eza "Master copy" parsed_3eza
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_3eza
_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 3eza.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . n/a 2 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . XPLOR/CNS 3 distance NOE simple 0 parsed_3eza 1
1 3eza.mr . . XPLOR/CNS 4 distance "general distance" simple 0 parsed_3eza 1
1 3eza.mr . . XPLOR/CNS 5 distance "hydrogen bond" ambi 0 parsed_3eza 1
1 3eza.mr . . XPLOR/CNS 6 distance "hydrogen bond" simple 0 parsed_3eza 1
1 3eza.mr . . n/a 7 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . XPLOR/CNS 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . XPLOR/CNS 9 "coupling constant" "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . n/a 10 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . XPLOR/CNS 11 "chemical shift" "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . n/a 12 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . XPLOR/CNS 13 "dipolar coupling" "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . n/a 14 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . PIPP 15 "chemical shift" "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . n/a 16 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . PIPP 17 "chemical shift" "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . n/a 18 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . PIPP 19 "chemical shift" "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . n/a 20 comment "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . PIPP 21 "chemical shift" "Not applicable" "Not applicable" 0 parsed_3eza 1
1 3eza.mr . . "MR format" 22 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_3eza 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_3eza
_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 COMPLEX (TRANSFERASE/PHOSPHOCARRIER) 03-NOV-98 3EZA
*TITLE COMPLEX OF THE AMINO TERMINAL DOMAIN OF ENZYME I AND THE
*TITLE 2 HISTIDINE-CONTAINING PHOSPHOCARRIER PROTEIN HPR FROM
*TITLE 3 ESCHERICHIA COLI NMR, RESTRAINED REGULARIZED MEAN STRUCTURE
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: PHOSPHOTRANSFERASE SYSTEM, ENZYME I;
*COMPND 3 CHAIN: A;
*COMPND 4 FRAGMENT: AMINO-TERMINAL DOMAIN RESIDUES 1 - 249;
*COMPND 5 EC: 2.7.3.9;
*COMPND 6 ENGINEERED: YES;
*COMPND 7 MOL_ID: 2;
*COMPND 8 MOLECULE: HISTIDINE-CONTAINING PHOSPHOCARRIER PROTEIN HPR;
*COMPND 9 CHAIN: B;
*COMPND 10 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
*SOURCE 3 STRAIN: GI698;
*SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 5 EXPRESSION_SYSTEM_PLASMID: PLP2;
*SOURCE 6 MOL_ID: 2;
*SOURCE 7 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
*SOURCE 8 STRAIN: GI698;
*SOURCE 9 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
*SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PSP100
*KEYWDS PHOSPHOTRANSFERASE, TRANSFERASE, KINASE, SUGAR TRANSPORT,
*KEYWDS 2 COMPLEX (TRANSFERASE/PHOSPHOCARRIER)
*EXPDTA NMR, RESTRAINED REGULARIZED MEAN STRUCTURE
*AUTHOR G.M.CLORE,D.S.GARRETT,A.M.GRONENBORN
*REVDAT 1 25-MAY-99 3EZA 0
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED :
REMARK 210 (1) TRIPLE RESONANCE FOR ASSIGNMENT OF PROTEIN.
REMARK 210 (2) QUANTITATIVE J CORRELATION FOR COUPLING CONSTANTS.
REMARK 210 (3) 3D AND 4D HETERONUCLEAR SEPARATED AND FILTERED NOE EXPERIMENTS.
REMARK 210 (4) IPAP EXPTS FOR DIPOLAR COUPLINGS
REMARK 210 DIPOLAR COUPLINGS WERE MEASURED IN A NEMATIC PHASE OF A COLLOIDAL
REMARK 210 SUSPENSION OF PHAGE FD (CLORE ET AL. 1998 J. AM. CHEM. SOC. 120, 10571-10572).
REMARK 210 SPECTROMETER FIELD STRENGTH : 500, 600 AND 750 MHZ
REMARK 210 SPECTROMETER MODEL : DMX500, DMX600 AND DMX750
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS (SEE ABOVE)
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210
REMARK 210 REMARK:
REMARK 210 THE 3D STRUCTURE OF THE EIN-HPR COMPLEX WAS SOLVED BY MULTI-DIMENSIONAL
REMARK 210 HETERONUCLEAR NMR AND IS BASED ON 5475 EXPERIMENTAL NMR
REMARK 210 RESTRAINTS:
REMARK 210 INTRAMOLECULAR EIN NOEs: 746 SEQUENTIAL (|I-J|1), 517 MEDIUM RANGE
REMARK 210 (1 < |I-J <= 5), 436 LONG RANGE (|I-J|>5) INTERRESIDUE NOES
REMARK 210 AND 486 INTRARESIDUE NOES.
REMARK 210 INTRAMOLECULAR HPR NOEs: 247 SEQUENTIAL (|I-J|1), 167 MEDIUM RANGE
REMARK 210 (1 < |I-J <= 5), 246 LONG RANGE (|I-J|>5) INTERRESIDUE NOES
REMARK 210 AND 202 INTRARESIDUE NOES.
REMARK 210 INTERMOLECULAR NOES BETWEEN EIN AND HPR: 117
REMARK 210 TORSION ANGLE RESTRAINTS 768 FOR EIN AND 170 FOR HPR
REMARK 210 3JHNA COUPLING CONSTANT RESTRAINTS: 34 FOR HPR
REMARK 210 13Calpha and 13Cbeta CHEMICAL SHIFT RESTRAINTS: 503 FOR EIN, 162 FOR HPR
REMARK 210 ONE-BOND N-H DIPOLAR COUPLING CONSTANT RESTRAINTS: 165 FOR EIN AND 79 FOR HPR.
REMARK 215
REMARK RESTRAINTS MARKED BY AN ASTERISK (*) WERE REMOVED FOR THE CALCULATION OF
REMARK THE PHOSPHORYL TRANSITION STATE INTERMEDIATE.
REMARK
REMARK RESIDUE NUMBERING: EIN (1-259) and HPR (301-385).
;
save_
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