Header list of 1pmr.pdb file
Complete list - v 29 2 Bytes
HEADER TRANSFERASE 24-JUL-97 1PMR
TITLE LIPOYL DOMAIN FROM THE DIHYDROLIPOYL SUCCINYLTRANSFERASE COMPONENT OF
TITLE 2 THE 2-OXOGLUTARATE DEHYDROGENASE MULTIENZYME COMPLEX OF ESCHERICHIA
TITLE 3 COLI, NMR, 25 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DIHYDROLIPOYL SUCCINYLTRANSFERASE;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: LIPOYL DOMAIN;
COMPND 5 EC: 2.3.1.61;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 CELL_LINE: BL21;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3);
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET11C
KEYWDS TRANSFERASE, 2-OXOGLUTARATE DEHYDROGENASE, LIPOYL DOMAIN, COMPLEX,
KEYWDS 2 GLYCOLYSIS
EXPDTA SOLUTION NMR
NUMMDL 25
AUTHOR P.M.RICAUD,M.J.HOWARD,E.L.ROBERTS,R.W.BROADHURST,R.N.PERHAM
REVDAT 3 29-NOV-17 1PMR 1 REMARK HELIX
REVDAT 2 24-FEB-09 1PMR 1 VERSN
REVDAT 1 29-JUL-98 1PMR 0
JRNL AUTH P.M.RICAUD,M.J.HOWARD,E.L.ROBERTS,R.W.BROADHURST,R.N.PERHAM
JRNL TITL THREE-DIMENSIONAL STRUCTURE OF THE LIPOYL DOMAIN FROM THE
JRNL TITL 2 DIHYDROLIPOYL SUCCINYLTRANSFERASE COMPONENT OF THE
JRNL TITL 3 2-OXOGLUTARATE DEHYDROGENASE MULTIENZYME COMPLEX OF
JRNL TITL 4 ESCHERICHIA COLI.
JRNL REF J.MOL.BIOL. V. 264 179 1996
JRNL REFN ISSN 0022-2836
JRNL PMID 8950276
JRNL DOI 10.1006/JMBI.1996.0632
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 1PMR COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000175741.
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 : 72
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 25
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 21
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 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
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 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 1 VAL A 3 85.96 -69.43
REMARK 500 1 LEU A 6 -157.75 -134.17
REMARK 500 1 LEU A 10 100.44 -39.98
REMARK 500 1 PRO A 11 -84.13 -79.08
REMARK 500 1 GLU A 12 33.91 -148.83
REMARK 500 1 ALA A 15 36.61 -90.00
REMARK 500 1 ASP A 16 -174.75 70.86
REMARK 500 1 ALA A 17 -164.87 -170.46
REMARK 500 1 TRP A 22 -167.54 -69.55
REMARK 500 1 HIS A 23 23.65 -152.68
REMARK 500 1 ASP A 28 -163.52 -65.50
REMARK 500 1 ALA A 29 82.21 -163.43
REMARK 500 1 VAL A 31 -106.99 -133.61
REMARK 500 1 ASP A 33 96.06 153.70
REMARK 500 1 VAL A 37 168.81 -39.04
REMARK 500 1 THR A 41 44.39 -102.55
REMARK 500 1 ASP A 42 65.61 76.49
REMARK 500 1 LYS A 43 -25.80 86.51
REMARK 500 1 ALA A 50 -160.50 -75.31
REMARK 500 1 ALA A 52 165.11 159.43
REMARK 500 1 ASP A 53 -86.50 69.81
REMARK 500 1 ILE A 55 98.66 -41.93
REMARK 500 1 LEU A 56 98.91 -54.92
REMARK 500 1 ASP A 62 109.41 -53.60
REMARK 500 1 GLU A 63 109.14 8.63
REMARK 500 1 THR A 68 -149.43 -139.68
REMARK 500 1 ARG A 70 -21.95 159.40
REMARK 500 1 LEU A 76 -101.65 -112.36
REMARK 500 2 LEU A 6 -148.22 -131.12
REMARK 500 2 ASP A 9 45.52 -95.25
REMARK 500 2 GLU A 12 33.11 73.67
REMARK 500 2 SER A 13 98.41 55.05
REMARK 500 2 VAL A 14 72.60 -161.43
REMARK 500 2 ASP A 16 165.75 170.98
REMARK 500 2 ALA A 17 -165.65 -164.65
REMARK 500 2 THR A 21 116.91 -164.41
REMARK 500 2 TRP A 22 -167.50 -68.35
REMARK 500 2 HIS A 23 23.65 -152.47
REMARK 500 2 LYS A 25 177.39 -59.55
REMARK 500 2 PRO A 26 96.02 -69.80
REMARK 500 2 ASP A 28 -154.66 -57.95
REMARK 500 2 ALA A 29 87.34 -163.89
REMARK 500 2 VAL A 31 -60.71 -135.76
REMARK 500 2 ASP A 33 80.45 146.68
REMARK 500 2 VAL A 35 159.31 -41.97
REMARK 500 2 VAL A 37 168.82 -38.87
REMARK 500 2 ASP A 42 83.55 176.77
REMARK 500 2 LYS A 43 -26.93 86.12
REMARK 500 2 ALA A 50 -165.94 -73.83
REMARK 500 2 ALA A 52 161.50 159.58
REMARK 500
REMARK 500 THIS ENTRY HAS 739 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 ARG A 32 0.20 SIDE CHAIN
REMARK 500 1 ARG A 70 0.09 SIDE CHAIN
REMARK 500 1 ARG A 75 0.25 SIDE CHAIN
REMARK 500 1 ARG A 77 0.20 SIDE CHAIN
REMARK 500 2 ARG A 32 0.22 SIDE CHAIN
REMARK 500 2 ARG A 70 0.20 SIDE CHAIN
REMARK 500 2 ARG A 75 0.25 SIDE CHAIN
REMARK 500 2 ARG A 77 0.30 SIDE CHAIN
REMARK 500 3 ARG A 32 0.30 SIDE CHAIN
REMARK 500 3 ARG A 70 0.19 SIDE CHAIN
REMARK 500 3 ARG A 75 0.15 SIDE CHAIN
REMARK 500 3 ARG A 77 0.29 SIDE CHAIN
REMARK 500 4 ARG A 32 0.31 SIDE CHAIN
REMARK 500 4 ARG A 70 0.26 SIDE CHAIN
REMARK 500 4 ARG A 75 0.27 SIDE CHAIN
REMARK 500 4 ARG A 77 0.09 SIDE CHAIN
REMARK 500 5 ARG A 32 0.30 SIDE CHAIN
REMARK 500 5 ARG A 70 0.20 SIDE CHAIN
REMARK 500 5 ARG A 75 0.24 SIDE CHAIN
REMARK 500 5 ARG A 77 0.29 SIDE CHAIN
REMARK 500 6 ARG A 32 0.29 SIDE CHAIN
REMARK 500 6 ARG A 70 0.32 SIDE CHAIN
REMARK 500 6 ARG A 75 0.28 SIDE CHAIN
REMARK 500 6 ARG A 77 0.32 SIDE CHAIN
REMARK 500 7 ARG A 32 0.24 SIDE CHAIN
REMARK 500 7 ARG A 70 0.10 SIDE CHAIN
REMARK 500 7 ARG A 75 0.20 SIDE CHAIN
REMARK 500 7 ARG A 77 0.20 SIDE CHAIN
REMARK 500 8 ARG A 32 0.31 SIDE CHAIN
REMARK 500 8 ARG A 70 0.20 SIDE CHAIN
REMARK 500 8 ARG A 75 0.31 SIDE CHAIN
REMARK 500 9 ARG A 32 0.30 SIDE CHAIN
REMARK 500 9 ARG A 70 0.20 SIDE CHAIN
REMARK 500 9 ARG A 75 0.32 SIDE CHAIN
REMARK 500 9 ARG A 77 0.28 SIDE CHAIN
REMARK 500 10 ARG A 70 0.29 SIDE CHAIN
REMARK 500 10 ARG A 75 0.32 SIDE CHAIN
REMARK 500 10 ARG A 77 0.14 SIDE CHAIN
REMARK 500 11 ARG A 32 0.27 SIDE CHAIN
REMARK 500 11 ARG A 75 0.31 SIDE CHAIN
REMARK 500 11 ARG A 77 0.28 SIDE CHAIN
REMARK 500 12 ARG A 32 0.30 SIDE CHAIN
REMARK 500 12 ARG A 70 0.32 SIDE CHAIN
REMARK 500 12 ARG A 75 0.25 SIDE CHAIN
REMARK 500 12 ARG A 77 0.20 SIDE CHAIN
REMARK 500 13 ARG A 32 0.23 SIDE CHAIN
REMARK 500 13 ARG A 70 0.32 SIDE CHAIN
REMARK 500 13 ARG A 75 0.26 SIDE CHAIN
REMARK 500 13 ARG A 77 0.29 SIDE CHAIN
REMARK 500 14 ARG A 32 0.27 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 96 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1PMR A 1 80 UNP P07016 ODO2_ECOLI 1 80
SEQRES 1 A 80 SER SER VAL ASP ILE LEU VAL PRO ASP LEU PRO GLU SER
SEQRES 2 A 80 VAL ALA ASP ALA THR VAL ALA THR TRP HIS LYS LYS PRO
SEQRES 3 A 80 GLY ASP ALA VAL VAL ARG ASP GLU VAL LEU VAL GLU ILE
SEQRES 4 A 80 GLU THR ASP LYS VAL VAL LEU GLU VAL PRO ALA SER ALA
SEQRES 5 A 80 ASP GLY ILE LEU ASP ALA VAL LEU GLU ASP GLU GLY THR
SEQRES 6 A 80 THR VAL THR SER ARG GLN ILE LEU GLY ARG LEU ARG GLU
SEQRES 7 A 80 GLY ASN
SHEET 1 S1 4 GLY A 27 VAL A 30 0
SHEET 2 S1 4 GLY A 54 VAL A 59 -1
SHEET 3 S1 4 GLN A 71 LEU A 76 -1
SHEET 4 S1 4 VAL A 3 VAL A 7 -1
SHEET 1 S2 4 VAL A 44 ALA A 50 0
SHEET 2 S2 4 GLU A 34 THR A 41 -1
SHEET 3 S2 4 ALA A 17 TRP A 22 -1
SHEET 4 S2 4 THR A 65 THR A 68 -1
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
Complete list - v 29 2 Bytes