Header list of 1ixt.pdb file
Complete list - 23 20 Bytes
HEADER TOXIN 04-JUL-02 1IXT
TITLE STRUCTURE OF A NOVEL P-SUPERFAMILY SPASMODIC CONOTOXIN REVEALS AN
TITLE 2 INHIBITORY CYSTINE KNOT MOTIF
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: SPASMODIC PROTEIN TX9A-LIKE PROTEIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 1-27;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE
SOURCE 4 OF THE PEPTIDE IS NATURALLY FOUND IN CONUS GLORIAMARIS (EUKARYOTA).
KEYWDS CONOTOXIN, P-SUPERFAMILY, ICK, INHIBITORY CYSTINE KNOT, SPASMODIC,
KEYWDS 2 CONUS GLORIAMARIS, GM9A, GM9.1, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR L.A.MILES,C.Y.DY,J.NIELSEN,K.J.BARNHAM,M.G.HINDS,B.M.OLIVERA,G.BULAJ,
AUTHOR 2 R.S.NORTON
REVDAT 3 23-FEB-22 1IXT 1 REMARK
REVDAT 2 24-FEB-09 1IXT 1 VERSN
REVDAT 1 28-JAN-03 1IXT 0
JRNL AUTH L.A.MILES,C.Y.DY,J.NIELSEN,K.J.BARNHAM,M.G.HINDS,
JRNL AUTH 2 B.M.OLIVERA,G.BULAJ,R.S.NORTON
JRNL TITL STRUCTURE OF A NOVEL P-SUPERFAMILY SPASMODIC CONOTOXIN
JRNL TITL 2 REVEALS AN INHIBITORY CYSTINE KNOT MOTIF
JRNL REF J.BIOL.CHEM. V. 277 43033 2002
JRNL REFN ISSN 0021-9258
JRNL PMID 12193600
JRNL DOI 10.1074/JBC.M206690200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 1.3
REMARK 3 AUTHORS : BRUKER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1IXT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 05-JUL-02.
REMARK 100 THE DEPOSITION ID IS D_1000005384.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278
REMARK 210 PH : 5.5
REMARK 210 IONIC STRENGTH : NA
REMARK 210 PRESSURE : 1 ATMOSPHERE
REMARK 210 SAMPLE CONTENTS : GM9A PEPTIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; E-COSY;
REMARK 210 TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX; DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : CNS, MINIMIZED IN WATER
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM,
REMARK 210 STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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: 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
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 ASN A 4 -155.85 -164.85
REMARK 500 1 SER A 8 -87.07 -142.60
REMARK 500 1 HIS A 9 -47.17 -156.68
REMARK 500 1 ASP A 11 33.59 -88.95
REMARK 500 1 SER A 14 -91.29 -137.95
REMARK 500 2 ASN A 4 -153.99 -163.15
REMARK 500 2 SER A 8 -85.17 -137.27
REMARK 500 2 HIS A 9 -50.40 -153.79
REMARK 500 2 ASP A 11 43.30 -89.68
REMARK 500 2 SER A 14 -115.45 -125.31
REMARK 500 2 HIS A 15 32.83 -88.41
REMARK 500 2 THR A 19 -160.79 -122.66
REMARK 500 3 ASN A 3 41.19 -145.07
REMARK 500 3 ASN A 4 -153.73 -92.78
REMARK 500 3 SER A 8 -85.19 -138.04
REMARK 500 3 HIS A 9 -53.76 -155.05
REMARK 500 3 ASP A 11 45.37 -88.69
REMARK 500 3 SER A 14 -88.76 -149.87
REMARK 500 4 ASN A 3 47.02 -160.67
REMARK 500 4 ASN A 4 -154.86 -117.23
REMARK 500 4 SER A 8 -85.88 -138.57
REMARK 500 4 HIS A 9 -53.06 -155.79
REMARK 500 4 ASP A 11 35.23 -88.00
REMARK 500 4 ALA A 13 -74.01 -79.32
REMARK 500 4 SER A 14 -77.51 -139.38
REMARK 500 5 ASN A 4 -154.96 -175.18
REMARK 500 5 SER A 8 -82.50 -137.15
REMARK 500 5 HIS A 9 -50.78 -156.18
REMARK 500 5 ASP A 11 34.03 -88.99
REMARK 500 5 SER A 14 -128.45 -127.34
REMARK 500 5 HIS A 15 40.25 -87.45
REMARK 500 6 ASN A 4 -156.38 -120.75
REMARK 500 6 SER A 8 -92.31 -137.67
REMARK 500 6 HIS A 9 -46.84 -149.86
REMARK 500 6 ASP A 11 36.73 -87.41
REMARK 500 6 CYS A 12 -164.53 -113.98
REMARK 500 6 ALA A 13 -89.02 -85.56
REMARK 500 6 SER A 14 -90.12 -111.20
REMARK 500 6 THR A 19 -150.12 -109.63
REMARK 500 7 CYS A 2 87.52 67.34
REMARK 500 7 ASN A 3 50.24 -163.70
REMARK 500 7 SER A 8 -156.48 -149.02
REMARK 500 7 SER A 14 -121.36 -150.37
REMARK 500 7 HIS A 15 41.41 -86.80
REMARK 500 8 ASN A 3 50.78 -162.29
REMARK 500 8 SER A 8 -91.61 -138.01
REMARK 500 8 HIS A 9 -40.91 -155.71
REMARK 500 8 ASP A 11 33.27 -88.90
REMARK 500 8 SER A 14 -133.54 -150.15
REMARK 500 8 HIS A 15 45.82 -86.75
REMARK 500
REMARK 500 THIS ENTRY HAS 127 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 6086 RELATED DB: BMRB
REMARK 900 6086 CONTAINS PROTON CHEMICAL SHIFTS
DBREF 1IXT A 1 27 UNP Q9GU57 CX9A_CONGL 61 87
SEQRES 1 A 27 SER CYS ASN ASN SER CYS GLN SER HIS SER ASP CYS ALA
SEQRES 2 A 27 SER HIS CYS ILE CYS THR PHE ARG GLY CYS GLY ALA VAL
SEQRES 3 A 27 ASN
SHEET 1 A 2 CYS A 16 THR A 19 0
SHEET 2 A 2 GLY A 22 ALA A 25 -1 O GLY A 24 N ILE A 17
SSBOND 1 CYS A 2 CYS A 16 1555 1555 2.03
SSBOND 2 CYS A 6 CYS A 18 1555 1555 2.03
SSBOND 3 CYS A 12 CYS A 23 1555 1555 2.03
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 - 23 20 Bytes