Header list of 1wa8.pdb file
Complete list - g 21 2 Bytes
HEADER TUBERCULOSIS 25-OCT-04 1WA8
TITLE SOLUTION STRUCTURE OF THE CFP-10.ESAT-6 COMPLEX. MAJOR VIRULENCE
TITLE 2 DETERMINANTS OF PATHOGENIC MYCOBACTERIA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ESAT-6 LIKE PROTEIN ESXB;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 1-99;
COMPND 5 SYNONYM: 10 KDA CULTURE FILTRATE ANTIGEN CFP10, SECRETED ANTIGENIC
COMPND 6 PROTEIN MTSA-10;
COMPND 7 ENGINEERED: YES;
COMPND 8 OTHER_DETAILS: PRODUCED MINUS THE N-TERMINAL MET;
COMPND 9 MOL_ID: 2;
COMPND 10 MOLECULE: 6 KDA EARLY SECRETORY ANTIGENIC TARGET (ESAT-6);
COMPND 11 CHAIN: B;
COMPND 12 FRAGMENT: RESIDUES 1-95;
COMPND 13 SYNONYM: ESAT-6;
COMPND 14 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM BOVIS;
SOURCE 3 ORGANISM_TAXID: 1765;
SOURCE 4 STRAIN: AN5;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET21A;
SOURCE 9 MOL_ID: 2;
SOURCE 10 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS;
SOURCE 11 ORGANISM_TAXID: 83332;
SOURCE 12 STRAIN: H37RV;
SOURCE 13 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 14 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 15 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 16 EXPRESSION_SYSTEM_PLASMID: PET28A
KEYWDS TUBERCULOSIS, CFP-10, ESAT-6, HELIX-TURN-HELIX, FOUR HELIX BUNDLE,
KEYWDS 2 MYCOBACTERIA, PATHOGENESIS, SOLUTION STRUCTURE, PSI, PROTEIN
KEYWDS 3 STRUCTURE INITIATIVE, TB STRUCTURAL GENOMICS CONSORTIUM, TBSGC
EXPDTA SOLUTION NMR
NUMMDL 28
AUTHOR P.S.RENSHAW,K.L.LIGHTBODY,V.VEVERKA,F.W.MUSKETT,G.KELLY,T.A.FRENKIEL,
AUTHOR 2 S.V.GORDON,R.G.HEWINSON,B.BURKE,J.NORMAN,R.A.WILLIAMSON,M.D.CARR,TB
AUTHOR 3 STRUCTURAL GENOMICS CONSORTIUM (TBSGC)
REVDAT 5 21-AUG-19 1WA8 1 REMARK
REVDAT 4 24-FEB-09 1WA8 1 VERSN
REVDAT 3 08-NOV-06 1WA8 1 KEYWDS AUTHOR REMARK
REVDAT 2 03-NOV-05 1WA8 1 JRNL
REVDAT 1 27-JUN-05 1WA8 0
JRNL AUTH P.S.RENSHAW,K.L.LIGHTBODY,V.VEVERKA,F.W.MUSKETT,G.KELLY,
JRNL AUTH 2 T.A.FRENKIEL,S.V.GORDON,R.G.HEWINSON,B.BURKE,J.NORMAN,
JRNL AUTH 3 R.A.WILLIAMSON,M.D.CARR
JRNL TITL STRUCTURE AND FUNCTION OF THE COMPLEX FORMED BY THE
JRNL TITL 2 TUBERCULOSIS VIRULENCE FACTORS CFP-10 AND ESAT-6
JRNL REF EMBO J. V. 24 2491 2005
JRNL REFN ISSN 0261-4189
JRNL PMID 15973432
JRNL DOI 10.1038/SJ.EMBOJ.7600732
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CYANA
REMARK 3 AUTHORS : GUNTERT,MUMENTHALER,WUTHRICH
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1WA8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 25-OCT-04.
REMARK 100 THE DEPOSITION ID IS D_1290021408.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308.0
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 100
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 90% WATER/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA; AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XEASY
REMARK 210 METHOD USED : CANDID
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 28
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 9
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 SPECTROSCOPY ON 13C, 15N-LABELED CFP-10 AND ESAT-6.
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 10 H ALA A 14 1.36
REMARK 500 O ILE B 676 H ALA B 679 1.39
REMARK 500 O VAL A 31 H ALA A 35 1.50
REMARK 500 O ALA A 45 H ALA A 49 1.51
REMARK 500 O LEU B 639 H ALA B 642 1.52
REMARK 500 O GLY A 47 H GLN A 51 1.59
REMARK 500 O LEU A 38 H GLN A 41 1.59
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 GLU A 2 -62.81 -92.67
REMARK 500 1 LYS A 4 -70.52 -101.17
REMARK 500 1 ASP A 6 124.19 -29.78
REMARK 500 1 GLU A 18 -37.29 -38.14
REMARK 500 1 ALA A 45 -81.29 66.66
REMARK 500 1 SER A 83 -54.57 -143.10
REMARK 500 1 ALA A 92 -75.40 -57.73
REMARK 500 1 TRP B 606 105.93 -173.42
REMARK 500 1 ALA B 660 -89.32 -53.23
REMARK 500 1 ALA B 662 -83.60 -53.94
REMARK 500 1 GLN B 681 -68.17 -103.86
REMARK 500 1 ALA B 682 -63.67 -99.15
REMARK 500 1 SER B 685 -79.03 -39.31
REMARK 500 1 THR B 691 -39.09 -38.62
REMARK 500 2 GLU A 2 -71.92 -119.88
REMARK 500 2 ASP A 6 139.58 -38.67
REMARK 500 2 GLU A 18 -32.56 -38.14
REMARK 500 2 ARG A 43 -90.76 -86.08
REMARK 500 2 ALA A 45 -56.96 80.46
REMARK 500 2 GLN A 51 -39.43 -39.46
REMARK 500 2 GLN A 81 10.79 -141.09
REMARK 500 2 ALA A 85 50.95 -100.09
REMARK 500 2 ALA A 92 35.46 -95.88
REMARK 500 2 MET A 97 162.80 -49.79
REMARK 500 2 GLN B 605 -38.81 -38.71
REMARK 500 2 TRP B 606 88.85 -166.10
REMARK 500 2 SER B 646 151.01 58.46
REMARK 500 2 ALA B 650 -75.83 -48.28
REMARK 500 2 ALA B 660 -89.17 -54.92
REMARK 500 2 ALA B 662 -83.91 -57.83
REMARK 500 2 MET B 683 -35.56 -39.31
REMARK 500 2 SER B 685 -85.57 -39.03
REMARK 500 2 THR B 691 -45.98 -140.72
REMARK 500 3 GLU A 2 -74.82 -95.85
REMARK 500 3 ASP A 6 150.13 -40.55
REMARK 500 3 GLU A 18 -32.09 -38.98
REMARK 500 3 ARG A 43 -82.58 -91.05
REMARK 500 3 ALA A 45 -57.81 75.78
REMARK 500 3 SER A 83 -60.62 -144.01
REMARK 500 3 SER A 95 -70.02 -41.31
REMARK 500 3 SER B 646 72.38 -113.55
REMARK 500 3 ALA B 660 -88.21 -53.34
REMARK 500 3 ALA B 662 -85.02 -54.70
REMARK 500 3 SER B 685 -86.41 -38.90
REMARK 500 3 THR B 686 139.81 179.85
REMARK 500 3 THR B 691 -29.65 -38.46
REMARK 500 3 PHE B 694 97.09 -44.24
REMARK 500 4 GLU A 2 -72.68 -100.98
REMARK 500 4 GLU A 18 -36.68 -37.79
REMARK 500 4 ALA A 45 -78.11 65.27
REMARK 500
REMARK 500 THIS ENTRY HAS 472 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 650
REMARK 650 HELIX
REMARK 650 DETERMINATION METHOD: AUTHOR PROVIDED.
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: RV3874 RELATED DB: TARGETDB
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 THE SEQUENCE OF CFP-10 IN THE UNIPROT SEQUENCE DATABASE IS
REMARK 999 99 AMINO ACIDS LONG, BUT THE SEQUENCE PRESENTED IN THE
REMARK 999 TUBERCULIST DATABASE AT
REMARK 999 HTTP://WWW.GENOLIST.PASTEUR.FR/TUBERCULIST/ AND DESCRIBED
REMARK 999 BY BERHET ET AL., MICROBIOLOGY, VOLUME 144, 3195 (1998)
REMARK 999 IS 100 AMINO ACIDS LONG WITH A N-TERMINAL METHIONINE.
REMARK 999
REMARK 999 THE SEQUENCE OF EAST-6 IN THE UNIPROT SEQUENCE DATABASE IS
REMARK 999 94 AMINO ACIDS LONG. HOWEVER, THE DEFINING PAPER BY SORENSON
REMARK 999 ET AL., INFECTION AND IMMUNITY, VOLUME 63, 1710(1995)
REMARK 999 HAS A FULL LENGTH PROTEIN OF 95 AMINO ACIDS INCLUDING AN
REMARK 999 N-TERMINAL METHIONINE.
DBREF 1WA8 A 1 99 UNP O69739 ESXB_MYCTU 1 99
DBREF 1WA8 B 601 601 PDB 1WA8 1WA8 601 601
DBREF 1WA8 B 602 695 UNP Q57165 ESXA_MYCTU 1 94
SEQRES 1 A 99 ALA GLU MET LYS THR ASP ALA ALA THR LEU ALA GLN GLU
SEQRES 2 A 99 ALA GLY ASN PHE GLU ARG ILE SER GLY ASP LEU LYS THR
SEQRES 3 A 99 GLN ILE ASP GLN VAL GLU SER THR ALA GLY SER LEU GLN
SEQRES 4 A 99 GLY GLN TRP ARG GLY ALA ALA GLY THR ALA ALA GLN ALA
SEQRES 5 A 99 ALA VAL VAL ARG PHE GLN GLU ALA ALA ASN LYS GLN LYS
SEQRES 6 A 99 GLN GLU LEU ASP GLU ILE SER THR ASN ILE ARG GLN ALA
SEQRES 7 A 99 GLY VAL GLN TYR SER ARG ALA ASP GLU GLU GLN GLN GLN
SEQRES 8 A 99 ALA LEU SER SER GLN MET GLY PHE
SEQRES 1 B 95 MET THR GLU GLN GLN TRP ASN PHE ALA GLY ILE GLU ALA
SEQRES 2 B 95 ALA ALA SER ALA ILE GLN GLY ASN VAL THR SER ILE HIS
SEQRES 3 B 95 SER LEU LEU ASP GLU GLY LYS GLN SER LEU THR LYS LEU
SEQRES 4 B 95 ALA ALA ALA TRP GLY GLY SER GLY SER GLU ALA TYR GLN
SEQRES 5 B 95 GLY VAL GLN GLN LYS TRP ASP ALA THR ALA THR GLU LEU
SEQRES 6 B 95 ASN ASN ALA LEU GLN ASN LEU ALA ARG THR ILE SER GLU
SEQRES 7 B 95 ALA GLY GLN ALA MET ALA SER THR GLU GLY ASN VAL THR
SEQRES 8 B 95 GLY MET PHE ALA
HELIX 1 1 ALA A 7 GLN A 39 1 33
HELIX 2 2 ALA A 46 ALA A 78 1 33
HELIX 3 3 GLN B 604 TRP B 606 5 3
HELIX 4 4 PHE B 608 ALA B 640 1 33
HELIX 5 5 ALA B 641 TRP B 643 5 3
HELIX 6 6 GLU B 649 ILE B 676 1 28
HELIX 7 7 SER B 677 ALA B 679 5 3
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 21 2 Bytes