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HEADER ALLERGEN 23-MAR-04 1SS3 TITLE SOLUTION STRUCTURE OF OLE E 6, AN ALLERGEN FROM OLIVE TREE TITLE 2 POLLEN COMPND MOL_ID: 1; COMPND 2 MOLECULE: POLLEN ALLERGEN OLE E 6; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: OLEA EUROPAEA; SOURCE 3 ORGANISM_COMMON: COMMON OLIVE; SOURCE 4 GENE: OLE6; SOURCE 5 EXPRESSION_SYSTEM: PICHIA PASTORIS; SOURCE 6 EXPRESSION_SYSTEM_COMMON: FUNGI; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: GS115 HIS 4; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PPIC9 KEYWDS ALPHA-HELIX PROTEIN EXPDTA NMR, 25 STRUCTURES AUTHOR M.A.TREVINO,M.F.GARCIA-MAYORAL,P.BARRAL,M.VILLALBA, AUTHOR 2 J.SANTORO,M.RICO,R.RODRIGUEZ,M.BRUIX REVDAT 3 28-SEP-04 1SS3 1 JRNL REVDAT 2 07-SEP-04 1SS3 1 JRNL REVDAT 1 03-AUG-04 1SS3 0 JRNL AUTH M.A.TREVINO,M.F.GARCIA-MAYORAL,P.BARRAL,M.VILLALBA, JRNL AUTH 2 J.SANTORO,M.RICO,R.RODRIGUEZ,M.BRUIX JRNL TITL NMR SOLUTION STRUCTURE OF OLE E 6, A MAJOR JRNL TITL 2 ALLERGEN FROM OLIVE TREE POLLEN. JRNL REF J.BIOL.CHEM. V. 279 39035 2004 JRNL REFN ASTM JBCHA3 US ISSN 0021-9258 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA 1.5, AMBER 7 REMARK 3 AUTHORS : (DYANA), (AMBER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 1428 UNAMBIGOUS NOES, WHICH LEADS TO 900 UPPER LIMIT REMARK 3 DISTANCES. 486 RELEVANT DISTANCE RESTRAINTS, AND 24 ANGLE REMARK 3 CONSTRAINTS WERE USED. THE BEST CONFORMERS WERE ENERGY- REMARK 3 MINIMIZED WITH AMBER7 REMARK 4 REMARK 4 1SS3 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 REMARK 4 REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. REMARK 4 REMEDIATED DATA FILE REVISION 3.100 (2007-03-17) REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB . REMARK 100 THE RCSB ID CODE IS RCSB021954. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.6 MM OLE E 6; 95% H2O, 5% REMARK 210 D2O; 0.6 MM OLE E 6; 100% D2O; REMARK 210 1MM OLE E 6 U-15N; 95% H2O, 5% REMARK 210 D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, DQF-COSY, REMARK 210 3D_15N-SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 3.1, ANSIG 3.3, DYANA REMARK 210 1.5 REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION REMARK 210 ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 25 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: THESE STRUCTURES WERE DETERMINED USING STANDARD 2D-NOE REMARK 210 HOMONUCLEAR TECHNIQUES AND 3D-NOE HETERONUCLEAR TECHNIQUES 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 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 M RES CSSEQI PSI PHI REMARK 500 4 ALA A 3 -93.53 170.85 REMARK 500 5 GLU A 2 -53.29 68.46 REMARK 500 6 GLU A 2 -53.23 73.35 REMARK 500 7 GLU A 2 -56.45 72.99 REMARK 500 8 GLU A 2 -64.79 68.08 REMARK 500 10 GLU A 2 -60.38 69.51 REMARK 500 11 ALA A 3 -95.10 -176.17 REMARK 500 15 GLU A 2 -76.29 66.07 REMARK 500 19 GLU A 2 -80.36 67.44 REMARK 500 19 ASN A 45 147.50 58.91 REMARK 500 20 ALA A 3 -93.79 174.85 REMARK 500 21 ALA A 3 -94.79 -172.01 REMARK 500 23 ALA A 3 -96.69 168.93 REMARK 500 23 ASN A 45 136.39 67.27 REMARK 500 25 ALA A 3 -96.59 165.26 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 6139 RELATED DB: BMRB REMARK 900 CHEMICAL SHIFTS DBREF 1SS3 A 1 50 UNP O24172 ALL6_OLEEU 1 50 SEQRES 1 A 50 ASP GLU ALA GLN PHE LYS GLU CYS TYR ASP THR CYS HIS SEQRES 2 A 50 LYS GLU CYS SER ASP LYS GLY ASN GLY PHE THR PHE CYS SEQRES 3 A 50 GLU MET LYS CYS ASP THR ASP CYS SER VAL LYS ASP VAL SEQRES 4 A 50 LYS GLU LYS LEU GLU ASN TYR LYS PRO LYS ASN HELIX 1 1 GLU A 2 ASP A 18 1 17 HELIX 2 2 GLY A 22 CYS A 34 1 13 SSBOND 1 CYS A 8 CYS A 34 SSBOND 2 CYS A 16 CYS A 26 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