HEADER COMPLEX (OPERON REPRESSOR/PEPTIDE) 12-MAY-95 1WRS
TITLE NMR STUDY OF HOLO TRP REPRESSOR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HOLO TRP REPRESSOR;
COMPND 3 CHAIN: R, S;
COMPND 4 MOL_ID: 2;
COMPND 5 MOLECULE: TRP;
COMPND 6 CHAIN: V, W;
COMPND 7 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 STRAIN: CY15070 AND CY17071;
SOURCE 4 MOL_ID: 2;
SOURCE 5 SYNTHETIC: YES
KEYWDS OPERON REPRESSOR, TRANSCRIPTION REGULATION, DNA-BINDING,
KEYWDS 2 PEPTIDE
EXPDTA NMR, 15 STRUCTURES
AUTHOR D.ZHAO,Z.ZHENG
REVDAT 1 20-JUN-96 1WRS 0
JRNL AUTH D.ZHAO,C.H.ARROWSMITH,X.JIA,O.JARDETZKY
JRNL TITL REFINED SOLUTION STRUCTURES OF THE ESCHERICHIA COLI
JRNL TITL 2 TRP HOLO- AND APOREPRESSOR
JRNL REF J.MOL.BIOL. V. 229 735 1993
JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 0070
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH H.ZHANG,D.ZHAO,M.REVINGTON,W.LEE,X.JIA,
REMARK 1 AUTH 2 C.ARROWSMITH,O.JARDETZKY
REMARK 1 TITL THE SOLUTION STRUCTURES OF THE TRP
REMARK 1 TITL 2 REPRESSOR-OPERATOR DNA COMPLEX
REMARK 1 REF J.MOL.BIOL. V. 238 592 1994
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 0070
REMARK 1 REFERENCE 2
REMARK 1 AUTH D.ZHAO,O.JARDETZKY
REMARK 1 TITL SEQUENTIAL SIMULATED ANNEALING: AN EFFICIENT
REMARK 1 TITL 2 PROCEDURE FOR STRUCTURAL REFINEMENT BASED ON NMR
REMARK 1 TITL 3 CONSTRAINTS
REMARK 1 REF J.PHYS.CHEM. V. 97 3007 1993
REMARK 1 REFN ASTM JPCHAX US ISSN 0022-3654 0037
REMARK 1 REFERENCE 3
REMARK 1 AUTH C.ARROWSMITH,R.PACHTER,R.ALTMAN,O.JARDETZKY
REMARK 1 TITL THE SOLUTION STRUCTURES OF ESCHERICHIA COLI TRP
REMARK 1 TITL 2 REPRESSOR AND TRP APOREPRESSOR AT AN INTERMEDIATE
REMARK 1 TITL 3 RESOLUTION
REMARK 1 REF EUR.J.BIOCHEM. V. 202 53 1991
REMARK 1 REFN ASTM EJBCAI IX ISSN 0014-2956 0262
REMARK 1 REFERENCE 4
REMARK 1 AUTH C.H.ARROWSMITH,R.PACHTER,R.B.ALTMAN,S.B.IYER,
REMARK 1 AUTH 2 O.JARDETZKY
REMARK 1 TITL SEQUENCE-SPECIFIC 1H NMR ASSIGNMENTS AND SECONDARY
REMARK 1 TITL 2 STRUCTURE IN SOLUTION OF ESCHERICHIA COLI TRP
REMARK 1 TITL 3 REPRESSOR
REMARK 1 REF BIOCHEMISTRY V. 29 6332 1990
REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 0033
REMARK 1 REFERENCE 5
REMARK 1 AUTH C.H.ARROWSMITH,J.CAREY,L.TREAT-CLEMONS,O.JARDETZKY
REMARK 1 TITL NMR ASSIGNMENTS FOR THE AMINO-TERMINAL RESIDUES OF
REMARK 1 TITL 2 TRP REPRESSOR AND THEIR ROLE IN DNA BINDING
REMARK 1 REF BIOCHEMISTRY V. 28 3875 1989
REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 0033
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES.
REMARK 3 BOND LENGTHS (A) : 0.01
REMARK 3 BOND ANGLES (DEGREES) : 2.1
REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL
REMARK 3 IMPROPER ANGLES (DEGREES) : NULL
REMARK 3
REMARK 3 PARAMETER FILE 1 : NULL
REMARK 3 PARAMETER FILE 2 : NULL
REMARK 3 TOPOLOGY FILE 1 : NULL
REMARK 3 TOPOLOGY FILE 2 : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 DISTANCE RESTRAINTS 1510
REMARK 3 DIHEDRAL ANGLE RESTRAINTS 292
REMARK 3 RMSD VERSUS MEAN (BACKBONE ATOMS OF THE ABC CORE)
REMARK 3 0.7+/-0.2 ANGSTROMS
REMARK 3 RMSD NOE RESTRAINT VIOLATIONS
REMARK 3 0.066 ANGSTROMS
REMARK 3 RMSD DIHEDRAL RESTRAINT VIOLATIONS
REMARK 3 1. DEGREES
REMARK 4
REMARK 4 1WRS COMPLIES WITH FORMAT V. 2.0, 16-FEB-1996
REMARK 6
REMARK 6 TRP REPRESSOR IS A STABLE DIMERIC PROTEIN WITH TWO
REMARK 6 L-TRYPTOPHAN LIGANDS. ANY ANALYSIS OF THIS STRUCTURE
REMARK 6 REQUIRES THAT A FULL DIMER BE OBSERVED AT ONE TIME.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 1WRS R SWS P03032 1 - 2 NOT IN ATOMS LIST
REMARK 999 1WRS R SWS P03032 107 - 107 NOT IN ATOMS LIST
REMARK 999 1WRS S SWS P03032 1 - 2 NOT IN ATOMS LIST
REMARK 999 1WRS S SWS P03032 107 - 107 NOT IN ATOMS LIST
DBREF 1WRS R 4 107 SWS P03032 TRPR_ECOLI 3 106
DBREF 1WRS S 4 107 SWS P03032 TRPR_ECOLI 3 106
DBREF 1WRS V 1 1 PDB 1WRS 1WRS 1 1
DBREF 1WRS W 1 1 PDB 1WRS 1WRS 1 1
SEQRES 1 R 105 GLN SER PRO TYR SER ALA ALA MET ALA GLU GLN ARG HIS
SEQRES 2 R 105 GLN GLU TRP LEU ARG PHE VAL ASP LEU LEU LYS ASN ALA
SEQRES 3 R 105 TYR GLN ASN ASP LEU HIS LEU PRO LEU LEU ASN LEU MET
SEQRES 4 R 105 LEU THR PRO ASP GLU ARG GLU ALA LEU GLY THR ARG VAL
SEQRES 5 R 105 ARG ILE VAL GLU GLU LEU LEU ARG GLY GLU MET SER GLN
SEQRES 6 R 105 ARG GLU LEU LYS ASN GLU LEU GLY ALA GLY ILE ALA THR
SEQRES 7 R 105 ILE THR ARG GLY SER ASN SER LEU LYS ALA ALA PRO VAL
SEQRES 8 R 105 GLU LEU ARG GLN TRP LEU GLU GLU VAL LEU LEU LYS SER
SEQRES 9 R 105 ASP
SEQRES 1 S 105 GLN SER PRO TYR SER ALA ALA MET ALA GLU GLN ARG HIS
SEQRES 2 S 105 GLN GLU TRP LEU ARG PHE VAL ASP LEU LEU LYS ASN ALA
SEQRES 3 S 105 TYR GLN ASN ASP LEU HIS LEU PRO LEU LEU ASN LEU MET
SEQRES 4 S 105 LEU THR PRO ASP GLU ARG GLU ALA LEU GLY THR ARG VAL
SEQRES 5 S 105 ARG ILE VAL GLU GLU LEU LEU ARG GLY GLU MET SER GLN
SEQRES 6 S 105 ARG GLU LEU LYS ASN GLU LEU GLY ALA GLY ILE ALA THR
SEQRES 7 S 105 ILE THR ARG GLY SER ASN SER LEU LYS ALA ALA PRO VAL
SEQRES 8 S 105 GLU LEU ARG GLN TRP LEU GLU GLU VAL LEU LEU LYS SER
SEQRES 9 S 105 ASP
SEQRES 1 V 1 TRP
SEQRES 1 W 1 TRP
HELIX 1 1 GLN R 17 TYR R 30 1 14
HELIX 2 2 HIS R 35 LEU R 39 1 5
HELIX 3 3 PRO R 45 LEU R 61 1 17
HELIX 4 4 THR R 81 ALA R 91 5 11
HELIX 5 5 ARG R 97 LEU R 105 1 9
HELIX 6 6 GLU S 18 ASN S 32 1 15
HELIX 7 7 HIS S 35 MET S 42 1 8
HELIX 8 8 ASP S 46 ARG S 63 1 18
HELIX 9 9 THR S 81 ASN S 87 1 7
HELIX 10 10 GLU S 95 LEU S 104 5 10
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
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