Header list of 2g7h.pdb file
Complete list - r 9 2 Bytes
HEADER TRANSFERASE 28-FEB-06 2G7H
TITLE STRUCTURE OF AN O6-METHYLGUANINE DNA METHYLTRANSFERASE FROM
TITLE 2 METHANOCOCCUS JANNASCHII (MJ1529)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: METHYLATED-DNA--PROTEIN-CYSTEINE METHYLTRANSFERASE;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: 6-O- METHYLGUANINE-DNA METHYLTRANSFERASE, MGMT, O-6-
COMPND 5 METHYLGUANINE-DNA- ALKYLTRANSFERASE;
COMPND 6 EC: 2.1.1.63;
COMPND 7 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: METHANOCALDOCOCCUS JANNASCHII;
SOURCE 3 ORGANISM_TAXID: 2190;
SOURCE 4 GENE: OGT;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) PACYC;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21A
KEYWDS PROTEIN STRUCTURE, DNA REPAIR, DNA METHYLTRANSFERASE, TRANSFERASE
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR A.ROBERTS
REVDAT 3 09-MAR-22 2G7H 1 REMARK
REVDAT 2 24-FEB-09 2G7H 1 VERSN
REVDAT 1 01-AUG-06 2G7H 0
JRNL AUTH A.ROBERTS,J.G.PELTON,D.E.WEMMER
JRNL TITL STRUCTURAL STUDIES OF MJ1529, AN O(6)-METHYLGUANINE-DNA
JRNL TITL 2 METHYLTRANSFERASE
JRNL REF MAGN.RESON.CHEM. V. 44 71 2006
JRNL REFN ISSN 0749-1581
JRNL PMID 16826543
JRNL DOI 10.1002/MRC.1823
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1, CNS 1.1
REMARK 3 AUTHORS : BRUNGER (CNS), BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 150 STRUCTURES CALCULATED, LOWEST
REMARK 3 ENERGY REFINED WITH RESIDUAL DIPOLAR COUPLINGS (50 TOTAL
REMARK 3 CALCULATED, TAKING 10 LOWEST ENERGY)
REMARK 4
REMARK 4 2G7H COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-MAR-06.
REMARK 100 THE DEPOSITION ID IS D_1000036784.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303; 303; 303; 303
REMARK 210 PH : 6.2; 6.2; 6.2; 6.2
REMARK 210 IONIC STRENGTH : 50 MM SODIUM PHOSPHATE, 500 MM
REMARK 210 NACL; 50 MM SODIUM PHOSPHATE,
REMARK 210 500 MM NACL; 50 MM SODIUM
REMARK 210 PHOSPHATE, 500 MM NACL; 50 MM
REMARK 210 SODIUM PHOSPHATE, 500 MM NACL
REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT;
REMARK 210 AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.8 MM MJ1529, U-15N; 0.8 MM
REMARK 210 MJ1529, U-15N, U-13C; 0.8 MM
REMARK 210 MJ1529; 0.8 MM MJ1529, U-13C
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY; HNHA;
REMARK 210 4D_13C SEPARATED NOESY; 4D_13C/
REMARK 210 15N SEPARATED NOESY; D20
REMARK 210 EXCHANGE; 3D_13C SEPARATED NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX; DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 1, NMRVIEW 5.0.4
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS IN TORSION SPACE
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 150
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
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 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 GLU A 6 -86.33 57.27
REMARK 500 1 GLU A 7 30.84 -149.18
REMARK 500 1 VAL A 20 -37.95 -150.25
REMARK 500 1 ASN A 22 89.75 -155.54
REMARK 500 1 ILE A 24 130.73 99.21
REMARK 500 1 PRO A 25 -152.48 -97.06
REMARK 500 1 ARG A 27 -81.91 -165.73
REMARK 500 1 MET A 35 96.19 -170.69
REMARK 500 1 GLU A 38 -134.23 -84.59
REMARK 500 1 VAL A 39 47.02 80.68
REMARK 500 1 VAL A 40 -83.99 -158.80
REMARK 500 1 ASN A 42 69.27 67.03
REMARK 500 1 ASP A 45 -76.49 52.75
REMARK 500 1 PHE A 59 36.83 -87.24
REMARK 500 1 ALA A 60 72.96 37.53
REMARK 500 1 GLU A 61 29.60 -162.27
REMARK 500 1 ASP A 63 166.55 60.94
REMARK 500 1 ASP A 64 -171.00 62.28
REMARK 500 1 LYS A 66 -24.57 79.03
REMARK 500 1 VAL A 67 81.40 -62.39
REMARK 500 1 ARG A 68 -67.78 -177.75
REMARK 500 1 ILE A 71 138.24 66.95
REMARK 500 1 LEU A 75 -162.18 58.77
REMARK 500 1 GLU A 76 99.92 70.46
REMARK 500 1 GLU A 79 -14.62 82.68
REMARK 500 1 PHE A 80 152.39 175.59
REMARK 500 1 THR A 81 -21.63 -177.57
REMARK 500 1 ASP A 90 -60.30 -109.15
REMARK 500 1 GLU A 92 -156.67 -132.29
REMARK 500 1 LEU A 106 -81.99 -92.64
REMARK 500 1 ASN A 107 39.60 -178.49
REMARK 500 1 THR A 108 -144.75 -142.99
REMARK 500 1 ALA A 116 -86.07 -60.87
REMARK 500 1 ARG A 119 36.31 -98.96
REMARK 500 1 ILE A 125 -34.52 -175.78
REMARK 500 1 PRO A 127 37.05 -73.40
REMARK 500 1 ARG A 130 31.44 -81.92
REMARK 500 1 ASN A 135 -87.47 -69.08
REMARK 500 1 SER A 136 137.24 -172.25
REMARK 500 1 LEU A 137 128.56 62.06
REMARK 500 1 TYR A 140 -51.95 -124.63
REMARK 500 1 TYR A 142 127.58 63.04
REMARK 500 1 LEU A 144 -77.20 74.23
REMARK 500 1 ASN A 157 84.64 62.46
REMARK 500 2 GLU A 6 -89.47 52.71
REMARK 500 2 VAL A 20 -35.13 -150.39
REMARK 500 2 ASN A 22 69.63 -155.43
REMARK 500 2 ILE A 24 70.39 103.84
REMARK 500 2 PRO A 25 -154.25 -56.54
REMARK 500 2 LEU A 26 -160.66 36.69
REMARK 500
REMARK 500 THIS ENTRY HAS 407 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2G7H A 1 167 UNP Q58924 OGT_METJA 1 167
SEQRES 1 A 167 MET ILE ILE GLN ILE GLU GLU TYR PHE ILE GLY MET ILE
SEQRES 2 A 167 PHE LYS GLY ASN GLN LEU VAL ARG ASN THR ILE PRO LEU
SEQRES 3 A 167 ARG ARG GLU GLU ILE PHE ASN PHE MET ASP GLY GLU VAL
SEQRES 4 A 167 VAL SER ASN PRO GLU ASP GLU HIS LEU LYS VAL ALA GLU
SEQRES 5 A 167 ILE ILE LEU LYS LEU TYR PHE ALA GLU ILE ASP ASP LYS
SEQRES 6 A 167 LYS VAL ARG GLU LEU ILE SER TYR LYS LEU GLU VAL PRO
SEQRES 7 A 167 GLU PHE THR LYS LYS VAL LEU ASP ILE VAL LYS ASP ILE
SEQRES 8 A 167 GLU PHE GLY LYS THR LEU THR TYR GLY ASP ILE ALA LYS
SEQRES 9 A 167 LYS LEU ASN THR SER PRO ARG ALA VAL GLY MET ALA LEU
SEQRES 10 A 167 LYS ARG ASN PRO LEU PRO LEU ILE ILE PRO CYS HIS ARG
SEQRES 11 A 167 VAL VAL ALA LYS ASN SER LEU GLY GLY TYR SER TYR GLY
SEQRES 12 A 167 LEU ASP LYS LYS LYS PHE ILE LEU GLU ARG GLU ARG LEU
SEQRES 13 A 167 ASN MET VAL SER PHE LYS PHE ASN LYS VAL TYR
HELIX 1 1 GLU A 30 MET A 35 5 6
HELIX 2 2 HIS A 47 PHE A 59 1 13
HELIX 3 3 THR A 81 LYS A 89 1 9
HELIX 4 4 TYR A 99 LEU A 106 1 8
HELIX 5 5 SER A 109 ARG A 119 1 11
HELIX 6 6 ILE A 126 HIS A 129 5 4
HELIX 7 7 LEU A 144 LEU A 156 1 13
SHEET 1 A 3 ILE A 2 ILE A 5 0
SHEET 2 A 3 TYR A 8 PHE A 14 -1 O TYR A 8 N ILE A 5
SHEET 3 A 3 LEU A 19 THR A 23 -1 O ARG A 21 N ILE A 13
SHEET 1 B 2 LEU A 97 THR A 98 0
SHEET 2 B 2 VAL A 131 VAL A 132 1 O VAL A 132 N LEU A 97
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 - r 9 2 Bytes