Header list of 1b3c.pdb file
Complete list - b 16 2 Bytes
HEADER TOXIN 08-DEC-98 1B3C
TITLE SOLUTION STRUCTURE OF A BETA-NEUROTOXIN FROM THE NEW WORLD SCORPION
TITLE 2 CENTRUROIDES SCULPTURATUS EWING
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PROTEIN (NEUROTOXIN CSE-I);
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES SCULPTURATUS;
SOURCE 3 ORGANISM_COMMON: BARK SCORPION;
SOURCE 4 ORGANISM_TAXID: 218467;
SOURCE 5 OTHER_DETAILS: SCORPIONS COLLECTED MESA, AZ, USA
KEYWDS SCORPION NEUROTOXIN, NEW WORLD TOXIN, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 40
AUTHOR M.J.JABLONSKY,P.L.JACKSON,J.O.TRENT,D.D.WATT,N.R.KRISHNA
REVDAT 4 16-FEB-22 1B3C 1 REMARK
REVDAT 3 24-FEB-09 1B3C 1 VERSN
REVDAT 2 29-DEC-99 1B3C 4 HEADER COMPND REMARK JRNL
REVDAT 2 2 4 ATOM SOURCE SEQRES
REVDAT 1 16-DEC-98 1B3C 0
JRNL AUTH M.J.JABLONSKY,P.L.JACKSON,J.O.TRENT,D.D.WATT,N.R.KRISHNA
JRNL TITL SOLUTION STRUCTURE OF A BETA-NEUROTOXIN FROM THE NEW WORLD
JRNL TITL 2 SCORPION CENTRUROIDES SCULPTURATUS EWING.
JRNL REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 254 406 1999
JRNL REFN ISSN 0006-291X
JRNL PMID 9918851
JRNL DOI 10.1006/BBRC.1998.9904
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: SEE JOURNAL REFERENCE
REMARK 4
REMARK 4 1B3C COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-DEC-98.
REMARK 100 THE DEPOSITION ID IS D_1000000234.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 313
REMARK 210 PH : 4.0
REMARK 210 IONIC STRENGTH : 1 MM
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQF-COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AM600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : DISTANCE GEOMETRY/SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 40
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 40
REMARK 210 CONFORMERS, SELECTION CRITERIA : LRV
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: HOMONUCLEAR 1H NMR SPECTROSCOPY
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 O TYR A 37 H GLU A 48 1.57
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 VAL A 6 -166.60 -104.56
REMARK 500 1 LYS A 12 -172.63 -52.53
REMARK 500 1 GLU A 20 86.61 -49.21
REMARK 500 1 TRP A 30 -84.62 -111.57
REMARK 500 1 HIS A 32 166.30 68.65
REMARK 500 1 LEU A 59 -179.40 -56.80
REMARK 500 1 PRO A 60 -179.80 -45.48
REMARK 500 1 THR A 63 -167.57 -59.87
REMARK 500 2 LYS A 12 -168.63 -52.70
REMARK 500 2 GLU A 20 70.60 -64.54
REMARK 500 2 PRO A 60 -155.58 -53.14
REMARK 500 2 ASN A 61 -25.06 -37.74
REMARK 500 2 LYS A 62 -157.01 -56.79
REMARK 500 2 THR A 63 -160.26 -55.71
REMARK 500 3 LYS A 12 -167.79 -64.36
REMARK 500 3 GLU A 20 84.00 -55.84
REMARK 500 3 LYS A 31 81.34 29.91
REMARK 500 3 HIS A 32 129.40 65.10
REMARK 500 3 ILE A 33 -74.23 -124.31
REMARK 500 3 PRO A 51 178.11 -59.54
REMARK 500 3 PRO A 60 -162.54 -57.73
REMARK 500 3 LYS A 62 74.54 -106.83
REMARK 500 3 THR A 63 -164.56 -101.66
REMARK 500 4 LEU A 5 166.86 -47.63
REMARK 500 4 VAL A 6 -164.98 -118.24
REMARK 500 4 LYS A 12 -179.08 -50.34
REMARK 500 4 TYR A 16 -76.34 -76.50
REMARK 500 4 LEU A 18 -175.11 -65.62
REMARK 500 4 GLU A 20 71.50 -62.32
REMARK 500 4 TRP A 30 -153.06 -63.32
REMARK 500 4 HIS A 32 -53.88 171.65
REMARK 500 4 ILE A 33 -71.57 -115.83
REMARK 500 4 TYR A 39 -174.80 -177.67
REMARK 500 4 PHE A 43 65.69 -175.84
REMARK 500 4 PRO A 60 -165.92 -54.37
REMARK 500 4 LYS A 62 52.43 -96.61
REMARK 500 4 THR A 63 -167.12 -76.41
REMARK 500 5 GLU A 20 52.04 19.71
REMARK 500 5 TRP A 30 51.19 -101.86
REMARK 500 5 LYS A 31 35.20 165.97
REMARK 500 5 HIS A 32 79.39 40.69
REMARK 500 5 PRO A 60 -168.48 -49.29
REMARK 500 6 CYS A 11 -173.80 -56.36
REMARK 500 6 LYS A 12 -168.96 -103.55
REMARK 500 6 GLU A 20 65.71 -61.94
REMARK 500 6 TRP A 30 160.07 56.48
REMARK 500 6 ILE A 33 -43.50 -136.92
REMARK 500 6 PHE A 43 74.76 41.14
REMARK 500 6 PRO A 60 -160.01 -54.93
REMARK 500 6 LYS A 62 72.42 -108.88
REMARK 500
REMARK 500 THIS ENTRY HAS 320 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 2B3C RELATED DB: PDB
DBREF 1B3C A 1 64 UNP P01491 SCXI_CENSC 19 82
SEQRES 1 A 64 LYS ASP GLY TYR LEU VAL GLU LYS THR GLY CYS LYS LYS
SEQRES 2 A 64 THR CYS TYR LYS LEU GLY GLU ASN ASP PHE CYS ASN ARG
SEQRES 3 A 64 GLU CYS LYS TRP LYS HIS ILE GLY GLY SER TYR GLY TYR
SEQRES 4 A 64 CYS TYR GLY PHE GLY CYS TYR CYS GLU GLY LEU PRO ASP
SEQRES 5 A 64 SER THR GLN THR TRP PRO LEU PRO ASN LYS THR CYS
HELIX 1 1 ASN A 21 LYS A 29 1 9
SHEET 1 S1 3 LYS A 1 TYR A 4 0
SHEET 2 S1 3 CYS A 45 GLY A 49 -1
SHEET 3 S1 3 SER A 36 CYS A 40 -1
SSBOND 1 CYS A 11 CYS A 64 1555 1555 2.02
SSBOND 2 CYS A 15 CYS A 40 1555 1555 2.02
SSBOND 3 CYS A 24 CYS A 45 1555 1555 2.02
SSBOND 4 CYS A 28 CYS A 47 1555 1555 2.02
CISPEP 1 TRP A 57 PRO A 58 1 -5.33
CISPEP 2 TRP A 57 PRO A 58 2 -8.16
CISPEP 3 TRP A 57 PRO A 58 3 -5.58
CISPEP 4 TRP A 57 PRO A 58 4 -7.53
CISPEP 5 TRP A 57 PRO A 58 5 -6.08
CISPEP 6 TRP A 57 PRO A 58 6 -4.46
CISPEP 7 TRP A 57 PRO A 58 7 -6.50
CISPEP 8 TRP A 57 PRO A 58 8 -6.33
CISPEP 9 TRP A 57 PRO A 58 9 -5.39
CISPEP 10 TRP A 57 PRO A 58 10 -5.88
CISPEP 11 TRP A 57 PRO A 58 11 -6.26
CISPEP 12 TRP A 57 PRO A 58 12 -7.65
CISPEP 13 TRP A 57 PRO A 58 13 -2.78
CISPEP 14 TRP A 57 PRO A 58 14 -9.02
CISPEP 15 TRP A 57 PRO A 58 15 -6.09
CISPEP 16 TRP A 57 PRO A 58 16 -6.43
CISPEP 17 TRP A 57 PRO A 58 17 -3.97
CISPEP 18 TRP A 57 PRO A 58 18 -6.67
CISPEP 19 TRP A 57 PRO A 58 19 -5.49
CISPEP 20 TRP A 57 PRO A 58 20 -6.44
CISPEP 21 TRP A 57 PRO A 58 21 -7.36
CISPEP 22 TRP A 57 PRO A 58 22 -6.46
CISPEP 23 TRP A 57 PRO A 58 23 -5.69
CISPEP 24 TRP A 57 PRO A 58 24 -7.60
CISPEP 25 TRP A 57 PRO A 58 25 -6.10
CISPEP 26 TRP A 57 PRO A 58 26 -5.68
CISPEP 27 TRP A 57 PRO A 58 27 -4.44
CISPEP 28 TRP A 57 PRO A 58 28 -6.65
CISPEP 29 TRP A 57 PRO A 58 29 -5.91
CISPEP 30 TRP A 57 PRO A 58 30 -7.56
CISPEP 31 TRP A 57 PRO A 58 31 -6.10
CISPEP 32 TRP A 57 PRO A 58 32 -6.87
CISPEP 33 TRP A 57 PRO A 58 33 -5.60
CISPEP 34 TRP A 57 PRO A 58 34 -6.80
CISPEP 35 TRP A 57 PRO A 58 35 -5.69
CISPEP 36 TRP A 57 PRO A 58 36 -4.85
CISPEP 37 TRP A 57 PRO A 58 37 -6.33
CISPEP 38 TRP A 57 PRO A 58 38 0.56
CISPEP 39 TRP A 57 PRO A 58 39 -6.26
CISPEP 40 TRP A 57 PRO A 58 40 -5.69
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 - b 16 2 Bytes