Header list of 2ae9.pdb file
Complete list - r 9 2 Bytes
HEADER TRANSFERASE 21-JUL-05 2AE9
TITLE SOLUTION STRUCTURE OF THE THETA SUBUNIT OF DNA POLYMERASE III FROM E.
TITLE 2 COLI
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA POLYMERASE III, THETA SUBUNIT;
COMPND 3 CHAIN: A;
COMPND 4 EC: 2.7.7.7;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;
SOURCE 3 ORGANISM_TAXID: 562;
SOURCE 4 GENE: HOLE;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS ALL HELICAL, 3 HELICES, TRANSFERASE
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR G.A.MUELLER,T.W.KIRBY,E.F.DEROSE,D.LI,R.M.SCHAAPER,R.E.LONDON
REVDAT 3 09-MAR-22 2AE9 1 REMARK
REVDAT 2 24-FEB-09 2AE9 1 VERSN
REVDAT 1 18-OCT-05 2AE9 0
JRNL AUTH G.A.MUELLER,T.W.KIRBY,E.F.DEROSE,D.LI,R.M.SCHAAPER,
JRNL AUTH 2 R.E.LONDON
JRNL TITL NUCLEAR MAGNETIC RESONANCE SOLUTION STRUCTURE OF THE
JRNL TITL 2 ESCHERICHIA COLI DNA POLYMERASE III {THETA} SUBUNIT.
JRNL REF J.BACTERIOL. V. 187 7081 2005
JRNL REFN ISSN 0021-9193
JRNL PMID 16199579
JRNL DOI 10.1128/JB.187.20.7081-7089.2005
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1.C, CNS 1.1, ARIA 1.2
REMARK 3 AUTHORS : VARIAN (VNMR), BRUNGER (CNS), NILGES (ARIA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2AE9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-AUG-05.
REMARK 100 THE DEPOSITION ID IS D_1000033788.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 600 UM THETA U-15N,13C; 10 MM
REMARK 210 NAPI PH 6.5 10 M EDTA, 5MM NAN3;
REMARK 210 600 UM THETA U-15N,13C; 10 MM
REMARK 210 NAPI PH 6.5 10 M EDTA, 5MM NAN3
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; 3D_15N
REMARK 210 -SEPARATED_NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2005, NMRVIEW 5.0.4
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
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: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500 O LEU A 48 H PHE A 52 1.56
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION
REMARK 500 4 TYR A 71 CE1 TYR A 71 CZ -0.115
REMARK 500 4 TYR A 71 CZ TYR A 71 CE2 0.111
REMARK 500 5 TYR A 31 CE1 TYR A 31 CZ -0.089
REMARK 500 5 TYR A 31 CZ TYR A 31 CE2 0.087
REMARK 500 5 TYR A 71 CE1 TYR A 71 CZ -0.119
REMARK 500 5 TYR A 71 CZ TYR A 71 CE2 0.143
REMARK 500 6 TYR A 31 CZ TYR A 31 CE2 0.091
REMARK 500 7 TYR A 71 CE1 TYR A 71 CZ -0.100
REMARK 500 7 TYR A 71 CZ TYR A 71 CE2 0.138
REMARK 500 8 TYR A 71 CE1 TYR A 71 CZ -0.100
REMARK 500 8 TYR A 71 CZ TYR A 71 CE2 0.125
REMARK 500 9 TYR A 31 CE1 TYR A 31 CZ -0.093
REMARK 500 9 TYR A 31 CZ TYR A 31 CE2 0.096
REMARK 500
REMARK 500 REMARK: NULL
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 LEU A 2 -62.62 -126.97
REMARK 500 1 LEU A 5 -77.37 63.85
REMARK 500 1 LYS A 7 34.35 -141.46
REMARK 500 1 ASN A 32 9.98 -164.91
REMARK 500 1 MET A 33 117.33 -168.49
REMARK 500 1 PRO A 34 78.90 -62.49
REMARK 500 1 LEU A 66 -154.34 56.20
REMARK 500 1 SER A 67 160.69 -48.40
REMARK 500 1 ARG A 68 -64.79 77.48
REMARK 500 1 TYR A 71 113.20 78.26
REMARK 500 2 LEU A 2 -78.56 -113.27
REMARK 500 2 LYS A 3 19.95 58.73
REMARK 500 2 ASN A 32 89.31 108.85
REMARK 500 2 PRO A 34 44.29 -68.96
REMARK 500 2 LEU A 66 -156.91 -82.12
REMARK 500 2 SER A 67 -109.23 54.50
REMARK 500 2 TYR A 71 -85.78 -107.23
REMARK 500 2 PRO A 73 -76.56 -68.27
REMARK 500 3 LEU A 2 -174.61 66.03
REMARK 500 3 LYS A 3 78.71 57.92
REMARK 500 3 LYS A 7 -84.21 -81.78
REMARK 500 3 ASP A 9 36.74 -90.86
REMARK 500 3 ASN A 32 16.99 -179.75
REMARK 500 3 SER A 67 70.84 -68.74
REMARK 500 3 ARG A 68 -106.67 45.00
REMARK 500 3 TYR A 71 -34.61 81.37
REMARK 500 3 PRO A 73 25.07 -79.56
REMARK 500 4 ASN A 4 134.85 72.56
REMARK 500 4 LYS A 7 94.08 -68.71
REMARK 500 4 LEU A 8 -91.81 -114.13
REMARK 500 4 GLN A 10 -5.49 91.39
REMARK 500 4 ASN A 32 41.08 -165.85
REMARK 500 4 MET A 33 -68.74 26.28
REMARK 500 4 PRO A 34 -27.31 -38.67
REMARK 500 4 LEU A 48 53.75 -111.06
REMARK 500 4 LEU A 66 -82.39 -55.24
REMARK 500 4 LYS A 74 107.71 67.55
REMARK 500 5 LEU A 2 -69.60 -170.58
REMARK 500 5 LEU A 5 79.60 40.77
REMARK 500 5 GLN A 10 -9.80 179.82
REMARK 500 5 ASN A 32 93.17 108.02
REMARK 500 5 PRO A 34 22.05 -64.54
REMARK 500 5 LEU A 48 41.33 -107.60
REMARK 500 5 LEU A 66 -141.54 -92.43
REMARK 500 5 PRO A 70 46.69 -75.77
REMARK 500 6 LEU A 2 -71.28 -124.33
REMARK 500 6 LYS A 3 -72.58 -131.19
REMARK 500 6 LEU A 5 90.83 -65.55
REMARK 500 6 LEU A 8 100.23 67.85
REMARK 500 6 ASP A 9 35.79 -89.30
REMARK 500
REMARK 500 THIS ENTRY HAS 96 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 5 TYR A 71 0.07 SIDE CHAIN
REMARK 500 6 TYR A 31 0.08 SIDE CHAIN
REMARK 500 7 TYR A 71 0.09 SIDE CHAIN
REMARK 500 8 TYR A 71 0.07 SIDE CHAIN
REMARK 500 10 TYR A 71 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 6571 RELATED DB: BMRB
REMARK 900 CHEMICAL SHIFT ASSIGNMENTS
DBREF 2AE9 A 1 76 UNP P0ABS8 HOLE_ECOLI 1 76
SEQRES 1 A 76 MET LEU LYS ASN LEU ALA LYS LEU ASP GLN THR GLU MET
SEQRES 2 A 76 ASP LYS VAL ASN VAL ASP LEU ALA ALA ALA GLY VAL ALA
SEQRES 3 A 76 PHE LYS GLU ARG TYR ASN MET PRO VAL ILE ALA GLU ALA
SEQRES 4 A 76 VAL GLU ARG GLU GLN PRO GLU HIS LEU ARG SER TRP PHE
SEQRES 5 A 76 ARG GLU ARG LEU ILE ALA HIS ARG LEU ALA SER VAL ASN
SEQRES 6 A 76 LEU SER ARG LEU PRO TYR GLU PRO LYS LEU LYS
HELIX 1 1 GLN A 10 MET A 33 1 24
HELIX 2 2 ILE A 36 GLN A 44 1 9
HELIX 3 3 PRO A 45 HIS A 47 5 3
HELIX 4 4 LEU A 48 VAL A 64 1 17
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