Header list of 2i1t.pdb file
Complete list - 9 20 Bytes
HEADER TOXIN 15-AUG-06 2I1T
TITLE SOLUTION STRUCTURE OF JINGZHAOTOXIN-III, A NOVEL TOXIN INHIBITING BOTH
TITLE 2 NAV AND KV CHANNELS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: JINGZHAOTOXIN-3;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: JINGZHAOTOXIN-III, JZTX-III
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CHILOBRACHYS JINGZHAO;
SOURCE 3 ORGANISM_TAXID: 278060;
SOURCE 4 SECRETION: VENOM
KEYWDS JINGZHAOTOXIN-III, KV2.1 CHANNEL, NAV CHANNEL, CARDIAC MYOCYTES,
KEYWDS 2 SOLUTION STRUCTURE, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR Z.LIAO,K.PENG,S.LIANG
REVDAT 3 09-MAR-22 2I1T 1 REMARK
REVDAT 2 24-FEB-09 2I1T 1 VERSN
REVDAT 1 29-AUG-06 2I1T 0
JRNL AUTH Z.LIAO,K.PENG,S.LIANG
JRNL TITL SOLUTION STRUCTURE OF JINGZHAOTOXIN-III, A NOVEL TOXIN
JRNL TITL 2 INHIBITING BOTH NAV AND KV CHANNELS
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH Y.XIAO,J.TANG,Y.YANG,M.WANG,W.HU,J.XIE,X.ZENG,S.LIANG
REMARK 1 TITL JINGZHAOTOXIN-III, A NOVEL SPIDER TOXIN INHIBITING
REMARK 1 TITL 2 ACTIVATION OF VOLTAGE-GATED SODIUM CHANNEL IN RAT CARDIAC
REMARK 1 TITL 3 MYOCYTES
REMARK 1 REF J.BIOL.CHEM. V. 279 26220 2004
REMARK 1 REFN ISSN 0021-9258
REMARK 1 PMID 15084603
REMARK 1 DOI 10.1074/JBC.M401387200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR NIH 2.9.6
REMARK 3 AUTHORS : BRUNGER A. T. ETALL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURAL CALCULATIONS WERE PERFORMED
REMARK 3 ON 395 INTERPROTON DISTANCE CONSTRAINTS DERIVED FROM THE 2D
REMARK 3 NOESY SPECTRA, 13 DIHEDRAL ANGLE CONSTRAINTS DERIVED FROM THE
REMARK 3 COUPLING CONSTANT (DQF-COSY) AND NOE MEASUREMENTS, EIGHT
REMARK 3 HYDROGEN-BOND RESTRAINTS DERIVED FROM THE HYDROGEN-DEUTERIUM
REMARK 3 EXCHANGE EXPERIMENTS, AND NINE DISULFIDE BOND RESTRAINTS, GIVING
REMARK 3 A TOTAL OF 425 RESTRAINTS.
REMARK 4
REMARK 4 2I1T COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 18-AUG-06.
REMARK 100 THE DEPOSITION ID IS D_1000039029.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 4.0
REMARK 210 IONIC STRENGTH : 20MM
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 6MM JINGZHAOTOXIN-III, 20MM
REMARK 210 DEUTERIUM SODIUM ACETATE BUFFER,
REMARK 210 0.002% NAN3, 0.01MM EDTA, 0.2MM
REMARK 210 SODIUM 3-(TRIMETHYLSILYL)
REMARK 210 PROPIONATE-2,2,3,3-D4, PH 4.0,
REMARK 210 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D TOCSY; 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 98.0
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 : 1
REMARK 210
REMARK 210 REMARK: TOCSY SPECTRA WERE OBTAINED WITH A MIXING TIME OF 85 MS.
REMARK 210 NOESY SPECTRA WERE RECORDED IN D2O WITH A MIXING TIME OF 200 MS
REMARK 210 AND IN H2O WITH MIXING TIMES OF 100, 200, AND 400 MS. ALL TWO-
REMARK 210 DIMENSIONAL MEASUREMENTS WERE RECORDED WITH 1024-512 FREQUENCY
REMARK 210 DATA POINTS AND WERE ZERO-FILLED TO YIELD 2048-1024 DATA
REMARK 210 MATRICES EXCEPT FOR THE HIGH RESOLUTION DQF-COSY SPECTRUM. THE
REMARK 210 DQF-COSY SPECTRUM WAS RECORDED WITH 2048-1024 DATA POINTS IN THE
REMARK 210 T2 AND T1 DIMENSIONS, RESPECTIVELY, AND ZERO-FILLED TO 4096 -
REMARK 210 2048 POINTS TO MEASURE THE COUPLING CONSTANTS.
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 2 GLU A 3 50.92 -145.20
REMARK 500 2 TRP A 8 69.97 -153.83
REMARK 500 2 ARG A 13 37.37 -90.71
REMARK 500 2 GLU A 34 52.23 -94.23
REMARK 500 3 TRP A 8 65.01 -161.85
REMARK 500 3 ARG A 13 55.02 -90.45
REMARK 500 4 GLU A 3 -168.42 -115.91
REMARK 500 4 TRP A 8 69.44 -156.59
REMARK 500 6 GLU A 3 87.77 55.02
REMARK 500 6 ARG A 13 38.36 -90.93
REMARK 500 7 TRP A 8 72.80 -153.65
REMARK 500 8 ALA A 35 86.56 54.06
REMARK 500 9 ARG A 13 54.16 -90.51
REMARK 500 10 ARG A 13 41.48 -90.73
REMARK 500 11 GLU A 3 57.61 -107.17
REMARK 500 11 ARG A 13 34.04 -90.86
REMARK 500 11 GLU A 34 -85.88 -62.17
REMARK 500 11 ALA A 35 136.23 -170.56
REMARK 500 12 ALA A 35 81.78 57.42
REMARK 500 13 TRP A 8 72.59 -154.44
REMARK 500 13 ARG A 13 50.82 -90.40
REMARK 500 13 LYS A 20 109.13 -52.99
REMARK 500 16 ARG A 13 38.08 -90.59
REMARK 500 18 TRP A 8 68.69 -151.06
REMARK 500 18 ARG A 13 53.39 -90.72
REMARK 500 18 GLU A 34 34.06 -94.97
REMARK 500 19 TRP A 8 68.06 -160.06
REMARK 500 19 ARG A 13 43.01 -90.78
REMARK 500 19 GLU A 34 102.04 -54.98
REMARK 500 20 GLU A 3 85.92 -159.31
REMARK 500 20 ARG A 13 31.24 -91.15
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 1 ARG A 13 0.32 SIDE CHAIN
REMARK 500 2 ARG A 13 0.32 SIDE CHAIN
REMARK 500 3 ARG A 13 0.30 SIDE CHAIN
REMARK 500 4 ARG A 13 0.29 SIDE CHAIN
REMARK 500 5 ARG A 13 0.32 SIDE CHAIN
REMARK 500 6 ARG A 13 0.31 SIDE CHAIN
REMARK 500 7 ARG A 13 0.29 SIDE CHAIN
REMARK 500 8 ARG A 13 0.32 SIDE CHAIN
REMARK 500 9 ARG A 13 0.30 SIDE CHAIN
REMARK 500 10 ARG A 13 0.32 SIDE CHAIN
REMARK 500 11 ARG A 13 0.32 SIDE CHAIN
REMARK 500 12 ARG A 13 0.32 SIDE CHAIN
REMARK 500 13 ARG A 13 0.29 SIDE CHAIN
REMARK 500 14 ARG A 13 0.27 SIDE CHAIN
REMARK 500 15 ARG A 13 0.30 SIDE CHAIN
REMARK 500 16 ARG A 13 0.30 SIDE CHAIN
REMARK 500 17 ARG A 13 0.29 SIDE CHAIN
REMARK 500 18 ARG A 13 0.31 SIDE CHAIN
REMARK 500 19 ARG A 13 0.28 SIDE CHAIN
REMARK 500 20 ARG A 13 0.26 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2I1T A 1 36 UNP P62520 JZTX3_CHIJI 28 63
SEQRES 1 A 36 ASP GLY GLU CYS GLY GLY PHE TRP TRP LYS CYS GLY ARG
SEQRES 2 A 36 GLY LYS PRO PRO CYS CYS LYS GLY TYR ALA CYS SER LYS
SEQRES 3 A 36 THR TRP GLY TRP CYS ALA VAL GLU ALA PRO
SHEET 1 A 3 TRP A 9 LYS A 10 0
SHEET 2 A 3 TRP A 30 VAL A 33 -1 O CYS A 31 N TRP A 9
SHEET 3 A 3 TYR A 22 SER A 25 -1 N ALA A 23 O ALA A 32
SSBOND 1 CYS A 4 CYS A 19 1555 1555 2.02
SSBOND 2 CYS A 11 CYS A 24 1555 1555 2.02
SSBOND 3 CYS A 18 CYS A 31 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 - 9 20 Bytes