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