Header list of 1ss3.pdb file
Complete list - r 2 2 Bytes
HEADER ALLERGEN 23-MAR-04 1SS3
TITLE SOLUTION STRUCTURE OF OLE E 6, AN ALLERGEN FROM OLIVE TREE 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 ORGANISM_TAXID: 4146;
SOURCE 5 GENE: OLE6;
SOURCE 6 EXPRESSION_SYSTEM: PICHIA PASTORIS;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 4922;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: GS115 HIS 4;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;
SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PPIC9
KEYWDS ALPHA-HELIX PROTEIN, ALLERGEN
EXPDTA SOLUTION NMR
NUMMDL 25
AUTHOR M.A.TREVINO,M.F.GARCIA-MAYORAL,P.BARRAL,M.VILLALBA,J.SANTORO,M.RICO,
AUTHOR 2 R.RODRIGUEZ,M.BRUIX
REVDAT 5 02-MAR-22 1SS3 1 REMARK
REVDAT 4 24-FEB-09 1SS3 1 VERSN
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 ALLERGEN FROM
JRNL TITL 2 OLIVE TREE POLLEN.
JRNL REF J.BIOL.CHEM. V. 279 39035 2004
JRNL REFN ISSN 0021-9258
JRNL PMID 15247256
JRNL DOI 10.1074/JBC.M406045200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 3.1, DYANA 1.5, AMBER 7
REMARK 3 AUTHORS :
REMARK 3 PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM,FERGUSON,SEIBEL,SINGH,
REMARK 3 WEINER,KOLLMAN (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 1428 UNAMBIGOUS NOES, WHICH
REMARK 3 LEADS TO 900 UPPER LIMIT DISTANCES.
REMARK 3 486 RELEVANT DISTANCE RESTRAINTS, AND 24 ANGLE CONSTRAINTS WERE
REMARK 3 USED. THE BEST CONFORMERS WERE ENERGY-MINIMIZED WITH AMBER7
REMARK 4
REMARK 4 1SS3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-MAR-04.
REMARK 100 THE DEPOSITION ID IS D_1000021954.
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% D2O;
REMARK 210 0.6 MM OLE E 6; 100% D2O; 1MM
REMARK 210 OLE E 6 U-15N; 95% H2O, 5% 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 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: 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 -28.50 170.96
REMARK 500 1 SER A 35 147.40 -177.69
REMARK 500 1 LYS A 37 -153.26 -173.46
REMARK 500 1 LEU A 43 154.55 -48.87
REMARK 500 1 ASN A 45 162.79 172.90
REMARK 500 1 LYS A 49 164.33 -49.98
REMARK 500 2 ASP A 33 -71.88 -60.34
REMARK 500 2 SER A 35 71.34 -105.22
REMARK 500 2 LEU A 43 157.90 -48.98
REMARK 500 2 LYS A 47 81.01 -151.04
REMARK 500 3 LYS A 29 -62.96 -92.49
REMARK 500 3 ASP A 33 -72.97 -56.76
REMARK 500 3 CYS A 34 45.12 -86.95
REMARK 500 3 SER A 35 109.04 -170.22
REMARK 500 3 VAL A 39 80.70 -155.16
REMARK 500 3 LEU A 43 154.48 -46.29
REMARK 500 3 TYR A 46 115.74 -176.53
REMARK 500 3 PRO A 48 -168.78 -70.16
REMARK 500 4 ALA A 3 -93.53 170.85
REMARK 500 4 ASP A 33 -71.41 -60.77
REMARK 500 4 CYS A 34 47.56 -84.80
REMARK 500 4 LYS A 37 86.01 -68.85
REMARK 500 4 VAL A 39 83.46 -154.95
REMARK 500 4 ASN A 45 -175.57 177.67
REMARK 500 5 GLU A 2 -53.29 68.46
REMARK 500 5 ASP A 33 -71.23 -56.20
REMARK 500 5 CYS A 34 45.36 -85.62
REMARK 500 5 SER A 35 97.19 -166.42
REMARK 500 5 LEU A 43 159.06 -45.29
REMARK 500 5 ASN A 45 138.15 177.12
REMARK 500 6 GLU A 2 -53.23 73.35
REMARK 500 6 ASP A 33 -73.02 -54.49
REMARK 500 6 LYS A 37 121.88 -173.13
REMARK 500 6 GLU A 44 142.91 -171.60
REMARK 500 6 ASN A 45 146.30 -172.82
REMARK 500 6 TYR A 46 114.89 -177.66
REMARK 500 7 GLU A 2 -56.45 72.99
REMARK 500 7 CYS A 16 -70.56 -77.28
REMARK 500 7 ASP A 33 -71.06 -54.06
REMARK 500 7 SER A 35 120.05 -174.96
REMARK 500 7 VAL A 39 48.84 -108.56
REMARK 500 7 LYS A 40 -88.45 173.34
REMARK 500 7 LEU A 43 155.03 -45.51
REMARK 500 7 LYS A 49 -77.63 -45.50
REMARK 500 8 GLU A 2 -64.79 68.08
REMARK 500 8 CYS A 34 46.87 -81.41
REMARK 500 8 SER A 35 57.23 -165.09
REMARK 500 8 LYS A 37 113.23 -177.41
REMARK 500 8 VAL A 39 81.26 -153.65
REMARK 500 8 LYS A 40 104.35 167.74
REMARK 500
REMARK 500 THIS ENTRY HAS 168 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
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 1555 1555 2.02
SSBOND 2 CYS A 16 CYS A 26 1555 1555 2.01
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 2 2 Bytes