Header list of 1ba6.pdb file
Complete list - 16 20 Bytes
HEADER GLYCOPROTEIN 22-APR-98 1BA6
TITLE SOLUTION STRUCTURE OF THE METHIONINE-OXIDIZED AMYLOID BETA-PEPTIDE (1-
TITLE 2 40). DOES OXIDATION AFFECT CONFORMATIONAL SWITCHING? NMR, 10
TITLE 3 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: AMYLOID BETA-PEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: ABETA;
COMPND 5 ENGINEERED: YES;
COMPND 6 MUTATION: YES;
COMPND 7 OTHER_DETAILS: METHIONINE OXIDIZED
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE 3 ORGANISM_COMMON: HUMAN;
SOURCE 4 ORGANISM_TAXID: 9606;
SOURCE 5 EXPRESSION_SYSTEM: UNIDENTIFIED;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 32644
KEYWDS GLYCOPROTEIN, OXIDIZED AMYLOID BETA-PEPTIDE, ALZHEIMER'S DISEASE,
KEYWDS 2 METHIONINE SULFOXIDE
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR A.A.WATSON,D.P.FAIRLIE,D.J.CRAIK
REVDAT 3 16-FEB-22 1BA6 1 REMARK SEQADV LINK
REVDAT 2 24-FEB-09 1BA6 1 VERSN
REVDAT 1 17-JUN-98 1BA6 0
JRNL AUTH A.A.WATSON,D.P.FAIRLIE,D.J.CRAIK
JRNL TITL SOLUTION STRUCTURE OF METHIONINE-OXIDIZED AMYLOID
JRNL TITL 2 BETA-PEPTIDE (1-40). DOES OXIDATION AFFECT CONFORMATIONAL
JRNL TITL 3 SWITCHING?
JRNL REF BIOCHEMISTRY V. 37 12700 1998
JRNL REFN ISSN 0006-2960
JRNL PMID 9737846
JRNL DOI 10.1021/BI9810757
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN
REMARK 3 JOURNAL CITATION ABOVE.
REMARK 4
REMARK 4 1BA6 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_1000171515.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.3
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : AMX-500; DRX-750
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING USING NOE
REMARK 210 DISTANCE CONSTRAINTS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : LOW ENERGY, LOW VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
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 3 38.87 -89.12
REMARK 500 1 HIS A 6 33.09 -81.60
REMARK 500 1 SER A 8 -169.90 -65.85
REMARK 500 1 HIS A 14 46.23 -100.89
REMARK 500 1 PHE A 20 -8.72 -49.60
REMARK 500 1 SER A 26 40.22 -92.29
REMARK 500 1 ASN A 27 150.05 -48.65
REMARK 500 1 LYS A 28 43.09 -163.74
REMARK 500 1 SME A 35 32.71 -165.39
REMARK 500 1 VAL A 39 34.24 -97.14
REMARK 500 2 ALA A 2 62.83 -170.44
REMARK 500 2 HIS A 6 37.87 38.97
REMARK 500 2 ASP A 7 98.17 -49.02
REMARK 500 2 SER A 8 39.20 -168.30
REMARK 500 2 TYR A 10 51.89 -102.24
REMARK 500 2 HIS A 14 85.03 -56.97
REMARK 500 2 LYS A 16 14.90 55.53
REMARK 500 2 PHE A 20 -17.73 -46.95
REMARK 500 2 SER A 26 32.49 -82.05
REMARK 500 2 LYS A 28 40.57 -165.26
REMARK 500 2 ALA A 30 -45.30 -134.90
REMARK 500 3 ARG A 5 -118.80 -83.90
REMARK 500 3 HIS A 6 64.78 18.35
REMARK 500 3 ASP A 7 94.42 -64.30
REMARK 500 3 TYR A 10 57.36 -99.78
REMARK 500 3 GLU A 11 -68.09 -161.11
REMARK 500 3 HIS A 14 37.60 -87.11
REMARK 500 3 GLN A 15 -86.40 -135.88
REMARK 500 3 SER A 26 52.64 -94.21
REMARK 500 3 LYS A 28 42.05 -165.95
REMARK 500 3 ALA A 30 -46.53 -161.51
REMARK 500 3 LEU A 34 35.04 34.36
REMARK 500 3 VAL A 39 33.82 -97.99
REMARK 500 4 ALA A 2 66.79 -161.72
REMARK 500 4 GLU A 3 78.93 35.33
REMARK 500 4 SER A 8 124.02 67.14
REMARK 500 4 TYR A 10 -11.97 -147.86
REMARK 500 4 GLU A 11 20.02 -78.33
REMARK 500 4 VAL A 12 -178.25 -68.65
REMARK 500 4 HIS A 13 47.29 -106.97
REMARK 500 4 HIS A 14 91.26 -47.53
REMARK 500 4 GLN A 15 -47.64 -179.57
REMARK 500 4 PHE A 20 -16.06 -48.57
REMARK 500 4 LEU A 34 101.56 -165.50
REMARK 500 5 ALA A 2 105.85 -172.00
REMARK 500 5 ARG A 5 53.18 -169.68
REMARK 500 5 VAL A 12 173.88 -59.74
REMARK 500 5 HIS A 13 55.87 -141.36
REMARK 500 5 GLN A 15 -118.82 -91.63
REMARK 500 5 PHE A 20 -19.17 -46.45
REMARK 500
REMARK 500 THIS ENTRY HAS 100 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BA6 A 1 40 UNP P05067 A4_HUMAN 672 711
SEQADV 1BA6 SME A 35 UNP P05067 MET 706 MODIFIED RESIDUE
SEQRES 1 A 40 ASP ALA GLU PHE ARG HIS ASP SER GLY TYR GLU VAL HIS
SEQRES 2 A 40 HIS GLN LYS LEU VAL PHE PHE ALA GLU ASP VAL GLY SER
SEQRES 3 A 40 ASN LYS GLY ALA ILE ILE GLY LEU SME VAL GLY GLY VAL
SEQRES 4 A 40 VAL
MODRES 1BA6 SME A 35 MET METHIONINE SULFOXIDE
HET SME A 35 18
HETNAM SME METHIONINE SULFOXIDE
FORMUL 1 SME C5 H11 N O3 S
HELIX 1 1 GLN A 15 GLY A 25 1 11
LINK C LEU A 34 N SME A 35 1555 1555 1.31
LINK C SME A 35 N VAL A 36 1555 1555 1.31
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 - 16 20 Bytes