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HEADER DIHYDROLIPOAMIDE ACETYLTRANSFERASE 08-JUN-99 1QJO TITLE INNERMOST LIPOYL DOMAIN OF THE PYRUVATE DEHYDROGENASE FROM TITLE 2 ESCHERICHIA COLI COMPND MOL_ID: 1; COMPND 2 MOLECULE: DIHYDROLIPOAMIDE ACETYLTRANSFERASE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: LIPOAMIDE BINDING DOMAIN OF E2P; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 ORGANISM_COMMON: ESCHERICHIA COLI; SOURCE 4 STRAIN: BL21 DE3; SOURCE 5 CELLULAR_LOCATION: CYTOPLASM; SOURCE 6 GENE: E2P_ECOLI; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 DE3; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: T7; SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET11C KEYWDS LIPOYL DOMAIN, PYRUVATE DEHYDROGENASE EXPDTA NMR, 30 STRUCTURES AUTHOR D.D.JONES,M.J.HOWARD,R.N.PERHAM REVDAT 4 01-APR-03 1QJO 1 JRNL REVDAT 3 21-JUL-00 1QJO 1 JRNL REVDAT 2 04-JUL-00 1QJO 1 JRNL REVDAT 1 30-JUN-99 1QJO 0 JRNL AUTH D.D.JONES,K.M.STOTT,M.J.HOWARD,R.N.PERHAM JRNL TITL RESTRICTED MOTION OF THE LIPOYL-LYSINE SWINGING JRNL TITL 2 ARM IN THE PYRUVATE DEHYDROGENASE COMPLEX OF JRNL TITL 3 ESCHERICHIA COLI. JRNL REF BIOCHEMISTRY V. 39 8448 2000 JRNL REFN ASTM BICHAW US ISSN 0006-2960 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.J.HOWARD,H.J.CHAUHAN,G.J.DOMINGO,C.FULLER, REMARK 1 AUTH 2 R.N.PERHAM REMARK 1 TITL PROTEIN-PROTEIN INTERACTION REVEALED BY NMR T(2) REMARK 1 TITL 2 RELAXATION EXPERIMENTS: THE LIPOYL DOMAIN AND E1 REMARK 1 TITL 3 COMPONENT OF THE PYRUVATE DEHYDROGENASE REMARK 1 TITL 4 MULTIENZYME COMPLEX OF BACILLUS STEAROTHERMOPHILUS REMARK 1 REF J.MOL.BIOL. V. 295 1023 2000 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.8 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE N-TERMINAL MET IS AN ARTIFAC OF REMARK 3 THE EXPRESSION SYSTEM USED AND NO RESTRAINTS WERE USED TO REMARK 3 CALCULATE ITS PART IN THE STRUCTURE. REMARK 4 REMARK 4 1QJO COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 REMARK 4 REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. REMARK 4 REMEDIATED DATA FILE REVISION 3.101 (2007-05-31) REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY EBI . REMARK 100 THE EBI ID CODE IS EBI-1228 . REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 5.5 REMARK 210 IONIC STRENGTH : 20MM NAPI REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 90% H2O/ 10%D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, TOCSY, DQFCOSY, HMQC- REMARK 210 NOESY, HMQC-TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AM500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : ANSIG REMARK 210 METHOD USED : XPLOR REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 60 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 ALA A 79 50.91 4.31 REMARK 500 2 ALA A 79 153.12 114.16 REMARK 500 3 GLU A 14 149.17 41.40 REMARK 500 3 ALA A 79 -90.41 97.43 REMARK 500 4 GLU A 31 -21.55 118.89 REMARK 500 4 ASP A 40 59.78 -3.94 REMARK 500 4 ALA A 79 -102.02 -156.73 REMARK 500 5 ALA A 79 160.82 80.76 REMARK 500 6 ALA A 79 165.70 99.81 REMARK 500 7 VAL A 2 121.23 13.23 REMARK 500 8 ALA A 79 32.87 146.48 REMARK 500 10 GLU A 31 -28.19 139.81 REMARK 500 11 ASP A 13 68.28 -1.54 REMARK 500 11 GLU A 14 78.54 109.64 REMARK 500 11 GLU A 77 -97.57 76.13 REMARK 500 12 ASP A 13 16.02 15.00 REMARK 500 13 GLU A 77 -69.83 52.82 REMARK 500 14 ALA A 79 100.38 122.15 REMARK 500 15 GLU A 31 -48.88 79.55 REMARK 500 16 VAL A 2 136.51 63.48 REMARK 500 16 GLU A 31 -35.63 75.55 REMARK 500 17 ASP A 40 -83.42 54.05 REMARK 500 18 ASP A 9 37.74 -1.50 REMARK 500 18 ASP A 13 163.88 75.46 REMARK 500 18 GLU A 31 -40.16 74.27 REMARK 500 19 ASP A 40 -118.12 -155.51 REMARK 500 20 ASP A 13 60.39 -2.36 REMARK 500 20 GLU A 77 62.61 -13.59 REMARK 500 24 ASP A 40 132.98 105.86 REMARK 500 24 ALA A 79 -43.03 126.72 REMARK 500 25 GLU A 31 -41.22 72.61 REMARK 500 25 GLU A 77 -87.86 73.10 REMARK 500 26 ASP A 40 -68.80 60.18 REMARK 500 27 GLU A 14 137.50 118.52 REMARK 500 28 GLU A 31 -41.54 74.12 REMARK 500 28 GLU A 77 144.90 85.94 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: 41K REMARK 800 SITE_DESCRIPTION: LIPOYL-LYSINE DBREF 1QJO A 2 80 UNP P06959 ODP2_ECOLI 205 283 SEQRES 1 A 80 MET VAL LYS GLU VAL ASN VAL PRO ASP ILE GLY GLY ASP SEQRES 2 A 80 GLU VAL GLU VAL THR GLU VAL MET VAL LYS VAL GLY ASP SEQRES 3 A 80 LYS VAL ALA ALA GLU GLN SER LEU ILE THR VAL GLU GLY SEQRES 4 A 80 ASP LYS ALA SER MET GLU VAL PRO ALA PRO PHE ALA GLY SEQRES 5 A 80 VAL VAL LYS GLU LEU LYS VAL ASN VAL GLY ASP LYS VAL SEQRES 6 A 80 LYS THR GLY SER LEU ILE MET ILE PHE GLU VAL GLU GLY SEQRES 7 A 80 ALA ALA SHEET 1 A 4 VAL A 2 ASN A 6 0 SHEET 2 A 4 LEU A 70 VAL A 76 -1 O MET A 72 N VAL A 5 SHEET 3 A 4 GLY A 52 LYS A 58 -1 O VAL A 53 N GLU A 75 SHEET 4 A 4 ASP A 26 VAL A 28 -1 O VAL A 28 N GLY A 52 SHEET 1 B 4 ALA A 42 PRO A 47 0 SHEET 2 B 4 LEU A 34 GLY A 39 -1 N LEU A 34 O VAL A 46 SHEET 3 B 4 VAL A 15 VAL A 20 -1 O GLU A 16 N GLU A 38 SHEET 4 B 4 ASP A 63 VAL A 65 -1 O VAL A 65 N VAL A 15 SITE 1 41K 1 LYS A 41 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