Header list of 1auz.pdb file
Complete list - g 8 2 Bytes
HEADER TRANSCRIPTION REGULATOR 08-SEP-97 1AUZ
TITLE SOLUTION STRUCTURE OF SPOIIAA, A PHOSPHORYLATABLE COMPONENT OF THE
TITLE 2 SYSTEM THAT REGULATES TRANSCRIPTION FACTOR SIGMA-F OF BACILLUS
TITLE 3 SUBTILIS, NMR, 24 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SPOIIAA;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: NON-PHOSPHORYLATED FORM
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS;
SOURCE 3 ORGANISM_TAXID: 1423;
SOURCE 4 STRAIN: SG38;
SOURCE 5 CELL_LINE: BL21;
SOURCE 6 CELLULAR_LOCATION: CYTOPLASM;
SOURCE 7 GENE: SPOIIAA;
SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3);
SOURCE 9 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 10 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 11 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM;
SOURCE 12 EXPRESSION_SYSTEM_VECTOR_TYPE: BACTERIAL;
SOURCE 13 EXPRESSION_SYSTEM_VECTOR: T7 RNA POLYMERASE EXPRESSION VECTOR;
SOURCE 14 EXPRESSION_SYSTEM_PLASMID: PEAA;
SOURCE 15 EXPRESSION_SYSTEM_GENE: SPOIIAA
KEYWDS TRANSCRIPTION REGULATOR, KINASE SUBSTRATE, ANTI-ANTI SIGMA FACTOR,
KEYWDS 2 NOVEL ALPHA/BETA FOLD
EXPDTA SOLUTION NMR
NUMMDL 24
AUTHOR H.KOVACS,D.COMFORT,M.LORD,I.D.CAMPBELL,M.D.YUDKIN
REVDAT 4 08-AUG-18 1AUZ 1 SOURCE REMARK
REVDAT 3 29-NOV-17 1AUZ 1 REMARK HELIX
REVDAT 2 24-FEB-09 1AUZ 1 VERSN
REVDAT 1 01-JUL-98 1AUZ 0
JRNL AUTH H.KOVACS,D.COMFORT,M.LORD,I.D.CAMPBELL,M.D.YUDKIN
JRNL TITL SOLUTION STRUCTURE OF SPOIIAA, A PHOSPHORYLATABLE COMPONENT
JRNL TITL 2 OF THE SYSTEM THAT REGULATES TRANSCRIPTION FACTOR SIGMAF OF
JRNL TITL 3 BACILLUS SUBTILIS.
JRNL REF PROC.NATL.ACAD.SCI.USA V. 95 5067 1998
JRNL REFN ISSN 0027-8424
JRNL PMID 9560229
JRNL DOI 10.1073/PNAS.95.9.5067
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH L.DUNCAN,S.ALPER,F.ARIGONI,R.LOSICK,P.STRAGIER
REMARK 1 TITL ACTIVATION OF CELL-SPECIFIC TRANSCRIPTION BY A SERINE
REMARK 1 TITL 2 PHOSPHATASE AT THE SITE OF ASYMMETRIC DIVISION
REMARK 1 REF SCIENCE V. 270 641 1995
REMARK 1 REFN ISSN 0036-8075
REMARK 1 REFERENCE 2
REMARK 1 AUTH B.DIEDERICH,J.F.WILKINSON,T.MAGNIN,S.M.A.NAJAFI,J.ERRINGTON,
REMARK 1 AUTH 2 M.D.YUDKIN
REMARK 1 TITL ROLE OF INTERACTIONS BETWEEN SPOIIAA AND SPOIIAB IN
REMARK 1 TITL 2 REGULATING CELL-SPECIFIC TRANSCRIPTION FACTOR SIGMA F OF
REMARK 1 TITL 3 BACILLUS SUBTILIS
REMARK 1 REF GENES DEV. V. 8 2653 1994
REMARK 1 REFN ISSN 0890-9369
REMARK 1 REFERENCE 3
REMARK 1 AUTH S.ALPER,L.DUNCAN,R.LOSICK
REMARK 1 TITL AN ADENOSINE NUCLEOTIDE SWITCH CONTROLLING THE ACTIVITY OF A
REMARK 1 TITL 2 CELL TYPE-SPECIFIC TRANSCRIPTION FACTOR IN B. SUBTILIS
REMARK 1 REF CELL(CAMBRIDGE,MASS.) V. 77 195 1994
REMARK 1 REFN ISSN 0092-8674
REMARK 1 REFERENCE 4
REMARK 1 AUTH K.T.MIN,C.M.HILDITCH,B.DIEDERICH,J.ERRINGTON,M.D.YUDKIN
REMARK 1 TITL SIGMA F, THE FIRST COMPARTMENT-SPECIFIC TRANSCRIPTION FACTOR
REMARK 1 TITL 2 OF B. SUBTILIS, IS REGULATED BY AN ANTI-SIGMA FACTOR THAT IS
REMARK 1 TITL 3 ALSO A PROTEIN KINASE
REMARK 1 REF CELL(CAMBRIDGE,MASS.) V. 74 735 1993
REMARK 1 REFN ISSN 0092-8674
REMARK 1 REFERENCE 5
REMARK 1 AUTH I.J.CHALLONER-COURTNEY,M.D.YUDKIN
REMARK 1 TITL MOLECULAR AND PHENOTYPIC CHARACTERIZATION OF
REMARK 1 TITL 2 PROMOTER-PROXIMAL MUTATIONS IN THE SPOIIA LOCUS OF BACILLUS
REMARK 1 TITL 3 SUBTILIS
REMARK 1 REF J.BACTERIOL. V. 175 5636 1993
REMARK 1 REFN ISSN 0021-9193
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA
REMARK 3 AUTHORS : GUNTERT,WUTHRICH
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT WITH TORSION ANGLE DYNAMICS.
REMARK 3 THE TOTAL NUMBER OF STEPS WAS 6000; HIGH TEMP. STAGE 1/5TH OF
REMARK 3 TOTAL. 1000 STEPS OF CONJUGANT GRADIENT MINIMIZATION.
REMARK 4
REMARK 4 1AUZ 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_1000171291.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.4
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 1.0 MM SPOIIAA PROTEIN, 25 MM
REMARK 210 NACL/25 MM K2HPO4/1 MM DTT, PH
REMARK 210 7.0, 95% H2O/5% D2O; 0.7 MM [U-
REMARK 210 15N] SPOIIAA PROTEIN, 25 MM NACL/
REMARK 210 25 MM K2HPO4/1 MM DTT, PH 7.0,
REMARK 210 95% H2O/5% D2O; 0.7 MM [U-13C; U-
REMARK 210 15N] SPOIIAA PROTEIN, 25 MM NACL/
REMARK 210 25 MM K2HPO4/1 MM DTT, PH 7.0,
REMARK 210 95% H2O/5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; HSQC; HMQC-J;
REMARK 210 HNCA; CBCA(CO)NH; HBHA(CO)NH
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : HOMEBUILT
REMARK 210 SPECTROMETER MANUFACTURER : HOME-BUILT
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DYANA 1.3
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 24
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION AND LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: SEQUENTIAL ASSIGNMENT WAS OBTAINED BY ANALYSIS OF HNCA,
REMARK 210 CBCA(CO)NH, HAHB(CO)NH AND 15N- CORRELATED NOESY SPECTRA.
REMARK 210 DISTANCE CONSTRAINTS WERE COLLECTED FROM NOESY SPECTRA IN H2O
REMARK 210 AND D2O AND A 15N- CORRELATED NOESY SPECTRA THE 3JHNA COUPLING
REMARK 210 CONSTANTS FOR DIHEDRAL ANGLE CONSTRAINTS WERE DETERMINED FROM A
REMARK 210 HMQC-J SPECTRUM OF THE 15N-LABELED SAMPLE.
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 SER A 104 H GLN A 107 1.14
REMARK 500 O ASP A 22 H ALA A 26 1.29
REMARK 500 H LEU A 13 O HIS A 44 1.31
REMARK 500 O GLN A 103 H GLU A 105 1.34
REMARK 500 H GLY A 3 O THR A 18 1.34
REMARK 500 O GLN A 106 H LEU A 110 1.41
REMARK 500 O SER A 11 H HIS A 44 1.41
REMARK 500 O ASN A 7 H CYS A 14 1.41
REMARK 500 O LEU A 95 H ILE A 98 1.56
REMARK 500 O GLN A 31 HE21 GLN A 35 1.56
REMARK 500 O ARG A 66 H GLN A 69 1.57
REMARK 500 O VAL A 33 H LEU A 37 1.59
REMARK 500 O GLN A 103 N GLU A 105 2.08
REMARK 500 O SER A 104 N GLN A 107 2.13
REMARK 500 N GLY A 3 O THR A 18 2.15
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 2 138.60 -179.05
REMARK 500 1 ILE A 4 133.09 179.09
REMARK 500 1 GLU A 10 -26.61 64.50
REMARK 500 1 SER A 11 -6.11 159.74
REMARK 500 1 GLU A 38 79.00 -168.13
REMARK 500 1 ASP A 40 -96.40 176.43
REMARK 500 1 ASP A 41 -109.26 -77.49
REMARK 500 1 VAL A 46 80.79 -157.75
REMARK 500 1 ASN A 48 108.65 178.66
REMARK 500 1 ASP A 51 64.02 -119.06
REMARK 500 1 SER A 53 -89.10 -125.76
REMARK 500 1 PHE A 54 -75.85 -47.18
REMARK 500 1 MET A 55 86.39 35.49
REMARK 500 1 ASP A 56 -147.68 -100.70
REMARK 500 1 ALA A 81 36.16 78.54
REMARK 500 1 ILE A 82 -157.67 -75.58
REMARK 500 1 VAL A 86 -36.60 -139.70
REMARK 500 1 ARG A 100 84.22 33.88
REMARK 500 1 GLU A 102 -143.82 -145.18
REMARK 500 1 SER A 104 -63.01 50.79
REMARK 500 1 GLU A 105 -30.50 -35.83
REMARK 500 1 GLN A 107 -31.65 -33.41
REMARK 500 1 THR A 111 -5.79 -56.92
REMARK 500 1 LEU A 112 26.11 96.65
REMARK 500 1 ALA A 115 97.99 161.00
REMARK 500 2 ILE A 4 134.27 178.01
REMARK 500 2 GLU A 10 -27.69 63.72
REMARK 500 2 SER A 11 -5.43 161.15
REMARK 500 2 GLU A 38 75.28 -168.44
REMARK 500 2 ASP A 40 -84.86 150.38
REMARK 500 2 ASP A 41 -127.49 -78.20
REMARK 500 2 VAL A 46 84.47 -158.53
REMARK 500 2 ASN A 48 108.67 -178.66
REMARK 500 2 ASP A 51 62.49 -118.71
REMARK 500 2 SER A 53 -89.04 -125.44
REMARK 500 2 PHE A 54 -74.51 -45.91
REMARK 500 2 MET A 55 88.20 34.37
REMARK 500 2 ASP A 56 -151.49 -102.71
REMARK 500 2 SER A 57 30.51 -96.13
REMARK 500 2 ILE A 82 -154.58 -66.57
REMARK 500 2 VAL A 86 -36.73 -147.48
REMARK 500 2 ARG A 100 89.58 32.50
REMARK 500 2 GLU A 102 -145.22 -155.57
REMARK 500 2 SER A 104 -62.61 53.22
REMARK 500 2 GLU A 105 -28.72 -38.29
REMARK 500 2 GLN A 107 -30.46 -35.26
REMARK 500 2 THR A 111 -2.41 -59.18
REMARK 500 2 LEU A 112 10.61 105.73
REMARK 500 2 VAL A 114 80.66 -172.88
REMARK 500 2 ALA A 115 94.47 146.82
REMARK 500
REMARK 500 THIS ENTRY HAS 599 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: P
REMARK 800 EVIDENCE_CODE: UNKNOWN
REMARK 800 SITE_DESCRIPTION: PHOSPHORYLATION SITE IN SPOIIAA IS SER 58.
DBREF 1AUZ A 1 116 UNP P10727 SP2AA_BACSU 1 116
SEQRES 1 A 116 SER LEU GLY ILE ASP MET ASN VAL LYS GLU SER VAL LEU
SEQRES 2 A 116 CYS ILE ARG LEU THR GLY GLU LEU ASP HIS HIS THR ALA
SEQRES 3 A 116 GLU THR LEU LYS GLN LYS VAL THR GLN SER LEU GLU LYS
SEQRES 4 A 116 ASP ASP ILE ARG HIS ILE VAL LEU ASN LEU GLU ASP LEU
SEQRES 5 A 116 SER PHE MET ASP SER SER GLY LEU GLY VAL ILE LEU GLY
SEQRES 6 A 116 ARG TYR LYS GLN ILE LYS GLN ILE GLY GLY GLU MET VAL
SEQRES 7 A 116 VAL CYS ALA ILE SER PRO ALA VAL LYS ARG LEU PHE ASP
SEQRES 8 A 116 MET SER GLY LEU PHE LYS ILE ILE ARG PHE GLU GLN SER
SEQRES 9 A 116 GLU GLN GLN ALA LEU LEU THR LEU GLY VAL ALA SER
HELIX 1 H1 THR A 25 LEU A 37 1 13
HELIX 2 H2 SER A 57 LYS A 71 1 15
HELIX 3 H3 LYS A 87 SER A 93 1 7
HELIX 4 H4 GLU A 105 THR A 111 1 7
SHEET 1 B 4 GLY A 3 LYS A 9 0
SHEET 2 B 4 VAL A 12 THR A 18 -1
SHEET 3 B 4 HIS A 44 ASN A 48 1
SHEET 4 B 4 GLU A 76 CYS A 80 1
SITE 1 P 1 SER A 57
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 - g 8 2 Bytes