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HEADER ACYLTRANSFERASE 25-SEP-96 1IYV TITLE LIPOYL DOMAIN OF PYRUVATE DEHYDROGENASE COMPLEX, NMR, 29 TITLE 2 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: DIHYDROLIPOAMIDE ACETYLTRANSFERASE COMPONENT OF COMPND 3 PYRUVATE DEHYDROGENASE COMPLEX; COMPND 4 CHAIN: A; COMPND 5 FRAGMENT: LIPOYL DOMAIN, RESIDUES 1 - 79; COMPND 6 SYNONYM: E2P; COMPND 7 EC: 2.3.1.12 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AZOTOBACTER VINELANDII KEYWDS GLYCOLYSIS, TRANSFERASE, ACYLTRANSFERASE, LIPOYL EXPDTA NMR, 29 STRUCTURES AUTHOR A.BERG,J.VERVOORT,A.DE KOK REVDAT 1 12-MAR-97 1IYV 0 JRNL AUTH A.BERG,J.VERVOORT,A.DE KOK JRNL TITL THREE-DIMENSIONAL STRUCTURE IN SOLUTION OF THE JRNL TITL 2 N-TERMINAL LIPOYL DOMAIN OF THE PYRUVATE JRNL TITL 3 DEHYDROGENASE COMPLEX FROM AZOTOBACTER VINELANDII. JRNL REF EUR.J.BIOCHEM. V. 244 352 1997 JRNL REFN ASTM EJBCAI IX ISSN 0014-2956 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH A.BERG,J.VERVOORT,A.DE KOK REMARK 1 TITL SOLUTION STRUCTURE OF THE LIPOYL DOMAIN OF THE REMARK 1 TITL 2 2-OXOGLUTARATE DEHYDROGENASE COMPLEX FROM REMARK 1 TITL 3 AZOTOBACTER VINELANDII REMARK 1 REF J.MOL.BIOL. V. 261 432 1996 REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REFERENCE 2 REMARK 1 AUTH A.BERG,O.SMITS,A.DE KOK,J.VERVOORT REMARK 1 TITL SEQUENTIAL 1H AND 15N NUCLEAR MAGNETIC RESONANCE REMARK 1 TITL 2 ASSIGNMENTS AND SECONDARY STRUCTURE OF THE LIPOYL REMARK 1 TITL 3 DOMAIN OF THE 2-OXOGLUTARATE DEHYDROGENASE COMPLEX REMARK 1 TITL 4 FROM AZOTOBACTER VINELANDII. EVIDENCE FOR HIGH REMARK 1 TITL 5 STRUCTURAL SIMILARITY WITH THE LIPOYL DOMAIN OF REMARK 1 TITL 6 THE PYRUVATE DEHYDROGENASE COMPLEX REMARK 1 REF EUR.J.BIOCHEM. V. 234 148 1995 REMARK 1 REFN ASTM EJBCAI IX ISSN 0014-2956 REMARK 1 REFERENCE 3 REMARK 1 AUTH A.BERG,A.DE KOK,J.VERVOORT REMARK 1 TITL SEQUENTIAL 1H AND 15N NUCLEAR MAGNETIC RESONANCE REMARK 1 TITL 2 ASSIGNMENTS AND SECONDARY STRUCTURE OF THE REMARK 1 TITL 3 N-TERMINAL LIPOYL DOMAIN OF THE DIHYDROLIPOYL REMARK 1 TITL 4 TRANSACETYLASE COMPONENT OF THE PYRUVATE REMARK 1 TITL 5 DEHYDROGENASE COMPLEX FROM AZOTOBACTER VINELANDII REMARK 1 REF EUR.J.BIOCHEM. V. 221 87 1994 REMARK 1 REFN ASTM EJBCAI IX ISSN 0014-2956 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1IYV 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 3.100 (2007-03-17) REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 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 : 29 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 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 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 5 GLU A 29 -43.69 82.99 REMARK 500 7 GLU A 29 -43.67 83.05 REMARK 500 9 ALA A 75 120.72 61.13 REMARK 500 20 GLU A 29 -43.61 83.07 REMARK 500 28 ALA A 75 137.29 75.25 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: LIP REMARK 800 SITE_DESCRIPTION: LYS 39 IS THE LIPOYLATION SITE WHERE LIPOIC REMARK 800 ACID (6,8 THIOCTIC ACID) IS COVALENTLY REMARK 800 ATTACHED VIA AN AMIDE LINKAGE TO THE LYSINE REMARK 800 SIDE CHAIN. REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1IYU RELATED DB: PDB DBREF 1IYV A 1 78 UNP P10802 ODP2_AZOVI 1 78 SEQRES 1 A 79 SER GLU ILE ILE ARG VAL PRO ASP ILE GLY GLY ASP GLY SEQRES 2 A 79 GLU VAL ILE GLU LEU LEU VAL LYS THR GLY ASP LEU ILE SEQRES 3 A 79 GLU VAL GLU GLN GLY LEU VAL VAL LEU GLU SER ALA LYS SEQRES 4 A 79 ALA SER MET GLU VAL PRO SER PRO LYS ALA GLY VAL VAL SEQRES 5 A 79 LYS SER VAL SER VAL LYS LEU GLY ASP LYS LEU LYS GLU SEQRES 6 A 79 GLY ASP ALA ILE ILE GLU LEU GLU PRO ALA ALA GLY ALA SEQRES 7 A 79 ARG SHEET 1 A 2 ASP A 12 GLU A 14 0 SHEET 2 A 2 LYS A 62 LYS A 64 -1 N LEU A 63 O GLY A 13 SHEET 1 B 3 GLU A 2 ARG A 5 0 SHEET 2 B 3 ALA A 68 GLU A 73 -1 N LEU A 72 O GLU A 2 SHEET 3 B 3 VAL A 51 VAL A 55 -1 N SER A 54 O GLU A 71 SITE 1 LIP 1 LYS A 39 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