Header list of 1fyg.pdb file
Complete list - 23 20 Bytes
HEADER TOXIN 29-SEP-00 1FYG
TITLE SOLUTION STRUCTURE OF OMEGA CONOTOXIN SO3 DETERMINED BY 1H-NMR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: OMEGA CONOTOXIN SO3;
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 OCCURS NATURALLY IN THE VENOM OF CONUS STRIATUS
SOURCE 5 (STRIATED CONE).
KEYWDS BETA SHEET, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 11
AUTHOR Y.YAN,R.ZHANG
REVDAT 4 23-FEB-22 1FYG 1 REMARK
REVDAT 3 24-FEB-09 1FYG 1 VERSN
REVDAT 2 29-MAR-05 1FYG 3 ATOM JRNL
REVDAT 1 18-OCT-00 1FYG 0
JRNL AUTH Y.YAN,G.TU,X.LUO,Q.DAI,P.HUANG,R.ZHANG
JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF W-CONOTOXIN SO3
JRNL TITL 2 DETERMINED BY 1H NMR
JRNL REF CHIN.SCI.BULL. V. 48 1097 2003
JRNL REFN ISSN 1001-6538
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR, DIANA 6.3
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1FYG COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-OCT-00.
REMARK 100 THE DEPOSITION ID IS D_1000012014.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 4.6
REMARK 210 IONIC STRENGTH : NONE
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AM
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : DIANA 6.3
REMARK 210 METHOD USED : MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 300
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 11
REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 5
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: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 CYS A 8 N - CA - CB ANGL. DEV. = 10.5 DEGREES
REMARK 500 1 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 2 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 3 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 4.4 DEGREES
REMARK 500 4 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 4 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 5 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 5 ARG A 21 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 6 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 8 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 10 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 11 ARG A 10 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 11 CYS A 16 N - CA - CB ANGL. DEV. = 9.1 DEGREES
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 ARG A 10 6.57 -62.64
REMARK 500 1 CYS A 16 -76.04 -62.38
REMARK 500 1 SER A 22 80.94 -41.22
REMARK 500 2 PRO A 7 118.03 -38.22
REMARK 500 2 ARG A 10 40.59 -61.92
REMARK 500 2 ASN A 14 72.17 -111.31
REMARK 500 2 SER A 22 73.22 -58.14
REMARK 500 3 ARG A 10 15.00 -61.59
REMARK 500 3 SER A 22 77.23 -50.20
REMARK 500 4 PRO A 7 101.81 -43.32
REMARK 500 4 ARG A 10 13.79 -64.56
REMARK 500 4 CYS A 16 -88.17 -62.37
REMARK 500 4 SER A 22 78.42 -46.01
REMARK 500 5 SER A 22 76.62 -38.20
REMARK 500 6 PRO A 7 105.23 -57.19
REMARK 500 6 ARG A 10 30.97 -64.95
REMARK 500 6 SER A 22 77.41 -40.27
REMARK 500 7 ARG A 10 16.95 -60.75
REMARK 500 7 SER A 22 80.12 -39.24
REMARK 500 8 ARG A 10 3.37 -60.16
REMARK 500 8 SER A 22 77.44 -44.09
REMARK 500 9 ARG A 10 22.82 -61.97
REMARK 500 9 SER A 22 77.65 -45.40
REMARK 500 10 PRO A 7 102.61 -56.76
REMARK 500 10 ARG A 10 28.99 -64.70
REMARK 500 10 SER A 22 79.59 -33.06
REMARK 500 11 ARG A 10 -2.50 -58.07
REMARK 500 11 CYS A 16 -75.89 -61.37
REMARK 500 11 SER A 22 78.86 -44.30
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS
REMARK 500
REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH
REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED
REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND
REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES.
REMARK 500 MODEL OMEGA
REMARK 500 TYR A 13 ASN A 14 2 147.25
REMARK 500 ARG A 21 SER A 22 2 -149.22
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 3 TYR A 13 0.11 SIDE CHAIN
REMARK 500 6 TYR A 13 0.12 SIDE CHAIN
REMARK 500 10 TYR A 13 0.10 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1FYG A 1 25 UNP Q9XZK2 CXSO3_CONST 46 70
SEQRES 1 A 25 CYS LYS ALA ALA GLY LYS PRO CYS SER ARG ILE ALA TYR
SEQRES 2 A 25 ASN CYS CYS THR GLY SER CYS ARG SER GLY LYS CYS
SSBOND 1 CYS A 1 CYS A 16 1555 1555 2.03
SSBOND 2 CYS A 8 CYS A 20 1555 1555 2.03
SSBOND 3 CYS A 15 CYS A 25 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