Header list of 1buz.pdb file
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HEADER TRANSCRIPTION REGULATOR 08-SEP-97 1BUZ 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, MINIMIZED AVERAGE STRUCTURE 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, SPORULATION, PHOSPHORYLATION EXPDTA SOLUTION NMR AUTHOR H.KOVACS,D.COMFORT,M.LORD,I.D.CAMPBELL,M.D.YUDKIN REVDAT 4 08-AUG-18 1BUZ 1 SOURCE REMARK REVDAT 3 29-NOV-17 1BUZ 1 REMARK HELIX REVDAT 2 24-FEB-09 1BUZ 1 VERSN REVDAT 1 01-JUL-98 1BUZ 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 1BUZ COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 100 THE DEPOSITION ID IS D_1000172102. 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 : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION AND LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 1.17 REMARK 500 H GLY A 3 O THR A 18 1.29 REMARK 500 O GLN A 106 H LEU A 110 1.30 REMARK 500 O GLN A 103 H GLU A 105 1.35 REMARK 500 O ASP A 22 H ALA A 26 1.35 REMARK 500 O ARG A 66 H ILE A 70 1.37 REMARK 500 HD11 LEU A 13 O HIS A 44 1.45 REMARK 500 O SER A 11 H HIS A 44 1.49 REMARK 500 O GLY A 61 H GLY A 65 1.50 REMARK 500 O ASN A 7 HA LEU A 13 1.52 REMARK 500 O THR A 111 HB3 LEU A 112 1.53 REMARK 500 O LEU A 95 H ILE A 98 1.55 REMARK 500 CD1 LEU A 13 O HIS A 44 1.81 REMARK 500 O GLN A 103 N GLU A 105 2.03 REMARK 500 O SER A 104 N GLN A 107 2.14 REMARK 500 N GLY A 3 O THR A 18 2.18 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 ILE A 4 135.08 179.76 REMARK 500 GLU A 10 -27.83 64.50 REMARK 500 SER A 11 -5.47 162.48 REMARK 500 GLU A 38 74.58 -161.63 REMARK 500 ASP A 40 -91.02 167.34 REMARK 500 ASP A 41 -124.33 -79.69 REMARK 500 VAL A 46 82.73 -163.53 REMARK 500 ASN A 48 103.73 -176.61 REMARK 500 ASP A 51 67.70 -107.43 REMARK 500 SER A 53 -90.21 -124.50 REMARK 500 PHE A 54 -70.81 -61.86 REMARK 500 MET A 55 90.54 41.59 REMARK 500 ASP A 56 -156.95 -109.10 REMARK 500 ALA A 81 46.26 77.60 REMARK 500 VAL A 86 -36.04 -139.26 REMARK 500 ARG A 100 88.58 30.16 REMARK 500 GLU A 102 -145.55 -147.19 REMARK 500 SER A 104 -63.79 47.63 REMARK 500 GLU A 105 -31.85 -33.85 REMARK 500 GLN A 107 -31.64 -34.84 REMARK 500 THR A 111 -1.38 -54.87 REMARK 500 LEU A 112 14.18 101.74 REMARK 500 VAL A 114 82.45 -157.45 REMARK 500 ALA A 115 87.62 158.30 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 1BUZ 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
Complete list - 8 20 Bytes