Header list of 1mut.pdb file
Complete list - b 23 2 Bytes
HEADER DNA REPAIR 14-SEP-95 1MUT
TITLE NMR STUDY OF MUTT ENZYME, A NUCLEOSIDE TRIPHOSPHATE
TITLE 2 PYROPHOSPHOHYDROLASE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: NUCLEOSIDE TRIPHOSPHATE PYROPHOSPHOHYDROLASE;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: MUTT;
COMPND 5 EC: 3.6.1.-;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 STRAIN: K12-I7023;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HMS174 (DE3);
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET MUTT, T7 PROMOTER;
SOURCE 9 EXPRESSION_SYSTEM_GENE: MUTT
KEYWDS DNA REPAIR
EXPDTA SOLUTION NMR
NUMMDL 15
AUTHOR C.ABEYGUNAWARDANA,D.J.WEBER,A.G.GITTIS,D.N.FRICK,J.LIN,A.-F.MILLER,
AUTHOR 2 M.J.BESSMAN,A.S.MILDVAN
REVDAT 3 23-FEB-22 1MUT 1 REMARK
REVDAT 2 24-FEB-09 1MUT 1 VERSN
REVDAT 1 03-APR-96 1MUT 0
JRNL AUTH C.ABEYGUNAWARDANA,D.J.WEBER,A.G.GITTIS,D.N.FRICK,J.LIN,
JRNL AUTH 2 A.F.MILLER,M.J.BESSMAN,A.S.MILDVAN
JRNL TITL SOLUTION STRUCTURE OF THE MUTT ENZYME, A NUCLEOSIDE
JRNL TITL 2 TRIPHOSPHATE PYROPHOSPHOHYDROLASE.
JRNL REF BIOCHEMISTRY V. 34 14997 1995
JRNL REFN ISSN 0006-2960
JRNL PMID 7578113
JRNL DOI 10.1021/BI00046A006
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH D.J.WEBER,C.ABEYGUNAWARDANA,M.J.BESSMAN,A.S.MILDVAN
REMARK 1 TITL SECONDARY STRUCTURE OF THE MUTT ENZYME AS DETERMINED BY NMR
REMARK 1 REF BIOCHEMISTRY V. 32 13081 1993
REMARK 1 REFN ISSN 0006-2960
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 1MUT 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_1000175171.
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 : 15
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 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 ASN A 13 -159.59 -158.76
REMARK 500 1 GLU A 14 -72.52 77.89
REMARK 500 1 ASN A 15 -47.30 -147.41
REMARK 500 1 ASN A 16 35.44 179.15
REMARK 500 1 ALA A 24 -85.85 -44.86
REMARK 500 1 ASP A 26 -128.80 -145.67
REMARK 500 1 ALA A 27 154.03 67.80
REMARK 500 1 HIS A 28 -70.39 -103.27
REMARK 500 1 ALA A 30 174.08 56.82
REMARK 500 1 GLU A 34 -155.86 -161.66
REMARK 500 1 PRO A 36 -152.88 -58.01
REMARK 500 1 LYS A 39 153.46 178.15
REMARK 500 1 GLU A 47 -51.88 -124.02
REMARK 500 1 GLU A 56 32.14 -81.57
REMARK 500 1 GLU A 57 -67.78 -147.03
REMARK 500 1 PRO A 62 33.66 -77.50
REMARK 500 1 PHE A 68 -70.48 -86.18
REMARK 500 1 GLU A 69 117.19 -173.96
REMARK 500 1 ASP A 77 15.09 -165.99
REMARK 500 1 TRP A 95 -167.86 -113.64
REMARK 500 1 GLU A 98 -53.80 -125.24
REMARK 500 1 PRO A 101 -71.70 -64.69
REMARK 500 1 LEU A 107 -85.97 -122.75
REMARK 500 1 VAL A 108 -55.51 -177.82
REMARK 500 1 ALA A 118 -18.37 152.97
REMARK 500 2 LYS A 2 46.10 -179.34
REMARK 500 2 GLN A 5 126.53 58.36
REMARK 500 2 ARG A 12 77.27 -161.50
REMARK 500 2 ASN A 13 -162.04 -160.10
REMARK 500 2 GLU A 14 -85.98 57.37
REMARK 500 2 ALA A 24 -6.03 79.22
REMARK 500 2 ALA A 30 -172.62 48.98
REMARK 500 2 GLU A 34 -155.91 -162.17
REMARK 500 2 PRO A 36 -150.20 -57.54
REMARK 500 2 LYS A 39 133.87 178.07
REMARK 500 2 MET A 42 83.71 44.09
REMARK 500 2 GLU A 47 -60.92 -124.01
REMARK 500 2 GLU A 56 32.56 -81.88
REMARK 500 2 GLU A 57 -57.63 -155.30
REMARK 500 2 HIS A 64 97.48 -176.42
REMARK 500 2 GLU A 69 149.59 176.45
REMARK 500 2 LEU A 71 -164.60 -113.93
REMARK 500 2 TYR A 73 82.85 -154.57
REMARK 500 2 PRO A 76 2.67 -63.95
REMARK 500 2 ASP A 77 -55.05 -125.52
REMARK 500 2 LEU A 86 107.87 -44.39
REMARK 500 2 TRP A 90 -179.71 174.65
REMARK 500 2 PRO A 94 -169.82 -66.46
REMARK 500 2 SER A 106 65.63 -116.21
REMARK 500 2 VAL A 108 -72.86 -116.34
REMARK 500
REMARK 500 THIS ENTRY HAS 436 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 12 0.23 SIDE CHAIN
REMARK 500 1 ARG A 22 0.24 SIDE CHAIN
REMARK 500 1 ARG A 52 0.31 SIDE CHAIN
REMARK 500 1 ARG A 78 0.15 SIDE CHAIN
REMARK 500 1 ARG A 89 0.22 SIDE CHAIN
REMARK 500 2 ARG A 23 0.22 SIDE CHAIN
REMARK 500 2 ARG A 52 0.25 SIDE CHAIN
REMARK 500 2 ARG A 78 0.28 SIDE CHAIN
REMARK 500 2 ARG A 89 0.31 SIDE CHAIN
REMARK 500 2 ARG A 128 0.32 SIDE CHAIN
REMARK 500 3 ARG A 12 0.13 SIDE CHAIN
REMARK 500 3 ARG A 22 0.17 SIDE CHAIN
REMARK 500 3 ARG A 23 0.29 SIDE CHAIN
REMARK 500 3 ARG A 52 0.22 SIDE CHAIN
REMARK 500 3 ARG A 78 0.30 SIDE CHAIN
REMARK 500 3 ARG A 89 0.32 SIDE CHAIN
REMARK 500 3 ARG A 128 0.20 SIDE CHAIN
REMARK 500 4 ARG A 12 0.31 SIDE CHAIN
REMARK 500 4 ARG A 22 0.15 SIDE CHAIN
REMARK 500 4 ARG A 23 0.29 SIDE CHAIN
REMARK 500 4 ARG A 78 0.10 SIDE CHAIN
REMARK 500 4 ARG A 89 0.32 SIDE CHAIN
REMARK 500 4 ARG A 128 0.21 SIDE CHAIN
REMARK 500 5 ARG A 12 0.31 SIDE CHAIN
REMARK 500 5 ARG A 22 0.09 SIDE CHAIN
REMARK 500 5 ARG A 23 0.32 SIDE CHAIN
REMARK 500 5 ARG A 52 0.31 SIDE CHAIN
REMARK 500 5 ARG A 78 0.13 SIDE CHAIN
REMARK 500 5 ARG A 89 0.30 SIDE CHAIN
REMARK 500 5 ARG A 128 0.20 SIDE CHAIN
REMARK 500 6 ARG A 12 0.25 SIDE CHAIN
REMARK 500 6 ARG A 23 0.13 SIDE CHAIN
REMARK 500 6 ARG A 52 0.25 SIDE CHAIN
REMARK 500 6 ARG A 78 0.17 SIDE CHAIN
REMARK 500 6 ARG A 89 0.25 SIDE CHAIN
REMARK 500 6 ARG A 128 0.30 SIDE CHAIN
REMARK 500 7 ARG A 12 0.32 SIDE CHAIN
REMARK 500 7 ARG A 22 0.08 SIDE CHAIN
REMARK 500 7 ARG A 23 0.22 SIDE CHAIN
REMARK 500 7 ARG A 52 0.14 SIDE CHAIN
REMARK 500 7 ARG A 78 0.13 SIDE CHAIN
REMARK 500 7 ARG A 89 0.30 SIDE CHAIN
REMARK 500 7 ARG A 128 0.23 SIDE CHAIN
REMARK 500 8 ARG A 22 0.28 SIDE CHAIN
REMARK 500 8 ARG A 23 0.29 SIDE CHAIN
REMARK 500 8 ARG A 52 0.20 SIDE CHAIN
REMARK 500 8 ARG A 78 0.19 SIDE CHAIN
REMARK 500 9 ARG A 12 0.31 SIDE CHAIN
REMARK 500 9 ARG A 22 0.27 SIDE CHAIN
REMARK 500 9 ARG A 23 0.25 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 93 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1MUT A 1 129 UNP P08337 MUTT_ECOLI 1 129
SEQRES 1 A 129 MET LYS LYS LEU GLN ILE ALA VAL GLY ILE ILE ARG ASN
SEQRES 2 A 129 GLU ASN ASN GLU ILE PHE ILE THR ARG ARG ALA ALA ASP
SEQRES 3 A 129 ALA HIS MET ALA ASN LYS LEU GLU PHE PRO GLY GLY LYS
SEQRES 4 A 129 ILE GLU MET GLY GLU THR PRO GLU GLN ALA VAL VAL ARG
SEQRES 5 A 129 GLU LEU GLN GLU GLU VAL GLY ILE THR PRO GLN HIS PHE
SEQRES 6 A 129 SER LEU PHE GLU LYS LEU GLU TYR GLU PHE PRO ASP ARG
SEQRES 7 A 129 HIS ILE THR LEU TRP PHE TRP LEU VAL GLU ARG TRP GLU
SEQRES 8 A 129 GLY GLU PRO TRP GLY LYS GLU GLY GLN PRO GLY GLU TRP
SEQRES 9 A 129 MET SER LEU VAL GLY LEU ASN ALA ASP ASP PHE PRO PRO
SEQRES 10 A 129 ALA ASN GLU PRO VAL ILE ALA LYS LEU LYS ARG LEU
HELIX 1 1 GLN A 48 GLN A 55 1 8
HELIX 2 2 GLU A 120 LYS A 127 1 8
SHEET 1 A 2 LYS A 3 GLN A 5 0
SHEET 2 A 2 HIS A 79 THR A 81 1 N HIS A 79 O LEU A 4
SHEET 1 B 2 GLU A 17 ILE A 20 0
SHEET 2 B 2 GLU A 103 SER A 106 -1 N MET A 105 O ILE A 18
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 - b 23 2 Bytes