Header list of 1f3k.pdb file
Complete list - 16 20 Bytes
HEADER TOXIN 05-JUN-00 1F3K
TITLE THREE-DIMENSIONAL SOLUTION STRUCTURE OF OMEGA-CONOTOXIN TXVII, AN L-
TITLE 2 TYPE CALCIUM CHANNEL BLOCKER
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: OMEGA-CONOTOXIN TXVII;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE
SOURCE 4 OF THIS PEPTIDE NATURALLY OCCURS IN CONUS TEXTILE.
KEYWDS OMEGA-CONOTOXIN, CYSTINE KNOT MOTIF, TRIPLE-STRANDED ANTIPARALLEL
KEYWDS 2 BETA-SHEET, L-TYPE CALCIUM CHANNEL BLOCKER, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR K.KOBAYASHI,T.SASAKI,K.SATO,T.KOHNO
REVDAT 3 16-FEB-22 1F3K 1 REMARK
REVDAT 2 24-FEB-09 1F3K 1 VERSN
REVDAT 1 13-DEC-00 1F3K 0
JRNL AUTH K.KOBAYASHI,T.SASAKI,K.SATO,T.KOHNO
JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF OMEGA-CONOTOXIN
JRNL TITL 2 TXVII, AN L-TYPE CALCIUM CHANNEL BLOCKER.
JRNL REF BIOCHEMISTRY V. 39 14761 2000
JRNL REFN ISSN 0006-2960
JRNL PMID 11101291
JRNL DOI 10.1021/BI001506X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : UXNMR 970101.2, X-PLOR 3.1
REMARK 3 AUTHORS : BRUKER (UXNMR), BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 452 RESTRAINTS, 411 ARE NOE-
REMARK 3 DERIVED
REMARK 3 DISTANCE CONSTRAINTS, 20 DIHEDRAL ANGLE RESTRAINTS, 21 DISTANCE
REMARK 3 RESTRAINTS
REMARK 3 FROM HYDROGEN BONDS AND DISULFIDE BONDS.
REMARK 4
REMARK 4 1F3K COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JUN-00.
REMARK 100 THE DEPOSITION ID IS D_1000011199.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 5.6
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 5MM OMEGA-CONOTOXIN TXVII; 5MM
REMARK 210 OMEGA-CONOTOXIN TXVII
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; TOCSY; PE
REMARK 210 -COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : UXNMR 970101.2, X-PLOR 3.1
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR 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 ALA A 4 133.83 -36.86
REMARK 500 1 ASP A 5 18.38 82.04
REMARK 500 1 PHE A 11 -36.96 -141.18
REMARK 500 1 SER A 12 -74.57 -135.64
REMARK 500 1 ASP A 14 -86.52 -162.60
REMARK 500 1 CYS A 16 -2.40 -57.71
REMARK 500 1 ILE A 19 -150.82 -127.55
REMARK 500 1 MET A 25 38.33 -95.05
REMARK 500 2 ALA A 4 127.80 -39.02
REMARK 500 2 ASP A 5 17.91 88.49
REMARK 500 2 PHE A 11 -38.32 -130.45
REMARK 500 2 SER A 12 -80.75 -160.81
REMARK 500 2 ASP A 14 -3.50 -160.18
REMARK 500 2 CYS A 15 106.33 178.14
REMARK 500 2 CYS A 16 -3.09 -59.22
REMARK 500 2 ILE A 19 -143.50 -111.32
REMARK 500 2 CYS A 20 70.94 -159.81
REMARK 500 2 CYS A 24 90.27 -56.73
REMARK 500 3 ALA A 4 116.64 -37.94
REMARK 500 3 ASP A 5 20.83 92.24
REMARK 500 3 PHE A 11 -42.44 -136.46
REMARK 500 3 SER A 12 -76.16 -160.61
REMARK 500 3 ASP A 14 -17.90 -160.70
REMARK 500 3 CYS A 15 119.23 -172.50
REMARK 500 3 ILE A 19 -147.57 -107.38
REMARK 500 3 CYS A 24 95.84 -41.11
REMARK 500 3 MET A 25 -165.20 -79.49
REMARK 500 4 ALA A 4 120.78 -37.01
REMARK 500 4 ASP A 5 30.59 86.94
REMARK 500 4 SER A 12 -54.07 -160.05
REMARK 500 4 ASP A 14 -88.40 -161.94
REMARK 500 4 THR A 17 14.22 -143.27
REMARK 500 4 CYS A 20 65.36 -116.65
REMARK 500 5 ALA A 4 128.00 -37.56
REMARK 500 5 ASP A 5 19.53 83.30
REMARK 500 5 PHE A 11 -27.05 -144.50
REMARK 500 5 SER A 12 -86.15 -161.55
REMARK 500 5 ASP A 14 -25.03 -161.84
REMARK 500 5 CYS A 16 -17.44 -43.99
REMARK 500 5 ILE A 19 -154.60 -95.63
REMARK 500 5 LEU A 21 59.81 -90.83
REMARK 500 5 CYS A 24 107.90 -39.34
REMARK 500 5 MET A 25 -164.08 -77.71
REMARK 500 6 ALA A 4 136.88 -38.31
REMARK 500 6 ASP A 5 10.22 80.91
REMARK 500 6 PHE A 11 -35.07 -134.49
REMARK 500 6 SER A 12 -80.88 -161.05
REMARK 500 6 ASP A 14 10.62 -160.63
REMARK 500 6 CYS A 15 106.96 175.13
REMARK 500 6 ILE A 19 -149.35 -114.18
REMARK 500
REMARK 500 THIS ENTRY HAS 167 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1F3K A 1 26 UNP P56714 CXO7_CONTE 1 26
SEQRES 1 A 26 CYS LYS GLN ALA ASP GLU PRO CYS ASP VAL PHE SER LEU
SEQRES 2 A 26 ASP CYS CYS THR GLY ILE CYS LEU GLY VAL CYS MET TRP
SSBOND 1 CYS A 1 CYS A 16 1555 1555 2.02
SSBOND 2 CYS A 8 CYS A 20 1555 1555 2.02
SSBOND 3 CYS A 15 CYS A 24 1555 1555 2.02
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