Header list of 1jgk.pdb file
Complete list - b 23 2 Bytes
HEADER TOXIN 25-JUN-01 1JGK
TITLE SOLUTION STRUCTURE OF CANDOXIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CANDOXIN;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS CANDIDUS;
SOURCE 3 ORGANISM_TAXID: 92438;
SOURCE 4 OTHER_DETAILS: SNAKE VENOM PROTEIN
KEYWDS BETA SHEET, SNAKE VENOM PROTEIN, BUNGARUS CANDIDUS, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 19
AUTHOR R.P.VENKITAKRISHNAN,K.V.R.CHARY,M.R.KINI,G.GOVIL
REVDAT 3 23-FEB-22 1JGK 1 REMARK
REVDAT 2 24-FEB-09 1JGK 1 VERSN
REVDAT 1 28-DEC-01 1JGK 0
JRNL AUTH R.P.VENKITAKRISHNAN,K.V.R.CHARY,M.R.KINI,G.GOVIL
JRNL TITL SOLUTION STRUCTURE OF CANDOXIN, A REVERSIBLE, POSTSYNAPTIC
JRNL TITL 2 NEUROTOXIN PURIFIED FROM THE VENOM OF BUNGARUS CANDIDUS
JRNL TITL 3 (MALAYAN KRAIT)
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1, X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER (X-PLOR), BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: TOTAL OF 629 (NOE AND DISTANCE
REMARK 3 RESTRAINTS) AND 39 DIHEDRAL CONSTRAINTS.
REMARK 4
REMARK 4 1JGK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-JUL-01.
REMARK 100 THE DEPOSITION ID IS D_1000013745.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 3.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 4.5 MM CANDOXIN AT PH 3.0 AT 298
REMARK 210 K.
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : SEVERAL EXPERIMENTS
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 19
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 19
REMARK 210
REMARK 210 REMARK: THE ASSIGNMENTS AND DISTANCE CONSTRAINTS WERE
REMARK 210 OBTAINED BY 2D HOMONUCLEAR NMR SPECTROSCOPY.
REMARK 210 STRUCTURE CALCULATION WAS PERFORMED USING XPLOR PROGRAM.
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 THR A 10 46.58 176.82
REMARK 500 1 CYS A 11 90.47 -49.22
REMARK 500 1 ALA A 13 -65.42 -100.49
REMARK 500 1 LYS A 17 -160.00 -148.19
REMARK 500 1 CYS A 19 -45.90 -165.19
REMARK 500 1 ALA A 20 82.10 -63.32
REMARK 500 1 GLU A 33 -73.77 -145.60
REMARK 500 1 ALA A 34 -26.82 168.89
REMARK 500 1 ARG A 41 -162.93 -121.13
REMARK 500 1 ALA A 44 -142.03 -160.25
REMARK 500 1 LYS A 49 -154.48 -121.71
REMARK 500 1 SER A 51 -52.65 169.64
REMARK 500 1 THR A 62 132.45 72.70
REMARK 500 1 ASP A 63 102.41 43.41
REMARK 500 1 ASP A 64 -72.60 59.86
REMARK 500 2 CYS A 6 130.50 -171.59
REMARK 500 2 ASN A 7 -151.81 -144.16
REMARK 500 2 PHE A 8 58.87 71.48
REMARK 500 2 ASP A 9 -42.02 71.85
REMARK 500 2 THR A 10 -134.86 -131.25
REMARK 500 2 CYS A 11 53.18 -149.68
REMARK 500 2 LYS A 17 -151.64 -141.15
REMARK 500 2 CYS A 19 -37.53 -151.03
REMARK 500 2 PRO A 48 -163.68 -73.88
REMARK 500 2 LYS A 49 -141.63 -119.34
REMARK 500 2 THR A 62 -173.82 -59.62
REMARK 500 2 ASP A 63 69.54 31.94
REMARK 500 2 ASP A 64 -73.04 59.10
REMARK 500 3 PHE A 8 152.07 54.30
REMARK 500 3 ASP A 9 -42.02 71.32
REMARK 500 3 ARG A 12 -91.99 -106.57
REMARK 500 3 ALA A 13 79.17 -100.06
REMARK 500 3 LYS A 17 -147.54 -144.19
REMARK 500 3 ARG A 41 -164.46 -115.90
REMARK 500 3 ALA A 44 -153.04 -157.08
REMARK 500 3 SER A 51 -148.96 -165.57
REMARK 500 3 THR A 61 59.06 -150.26
REMARK 500 3 THR A 62 -67.05 -145.67
REMARK 500 3 ASP A 64 -73.22 57.39
REMARK 500 4 CYS A 6 -169.68 -108.03
REMARK 500 4 ASN A 7 176.01 179.00
REMARK 500 4 ASP A 9 20.07 49.14
REMARK 500 4 THR A 10 -158.20 -177.94
REMARK 500 4 CYS A 11 69.07 -108.42
REMARK 500 4 LYS A 17 -148.19 -146.34
REMARK 500 4 CYS A 19 -151.05 -169.28
REMARK 500 4 ALA A 20 25.49 48.85
REMARK 500 4 GLU A 23 -63.52 171.77
REMARK 500 4 LYS A 49 -167.50 -103.53
REMARK 500 4 SER A 51 -47.61 -179.01
REMARK 500
REMARK 500 THIS ENTRY HAS 278 RAMACHANDRAN OUTLIERS.
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 12 0.12 SIDE CHAIN
REMARK 500 1 ARG A 32 0.32 SIDE CHAIN
REMARK 500 1 ARG A 35 0.29 SIDE CHAIN
REMARK 500 1 ARG A 38 0.20 SIDE CHAIN
REMARK 500 2 ARG A 12 0.17 SIDE CHAIN
REMARK 500 2 ARG A 32 0.30 SIDE CHAIN
REMARK 500 2 ARG A 35 0.31 SIDE CHAIN
REMARK 500 2 ARG A 38 0.21 SIDE CHAIN
REMARK 500 2 ARG A 41 0.30 SIDE CHAIN
REMARK 500 3 ARG A 12 0.23 SIDE CHAIN
REMARK 500 3 ARG A 32 0.32 SIDE CHAIN
REMARK 500 3 ARG A 35 0.23 SIDE CHAIN
REMARK 500 3 ARG A 38 0.21 SIDE CHAIN
REMARK 500 3 ARG A 41 0.24 SIDE CHAIN
REMARK 500 4 ARG A 12 0.32 SIDE CHAIN
REMARK 500 4 ARG A 32 0.31 SIDE CHAIN
REMARK 500 4 ARG A 35 0.32 SIDE CHAIN
REMARK 500 4 ARG A 38 0.21 SIDE CHAIN
REMARK 500 4 ARG A 41 0.13 SIDE CHAIN
REMARK 500 5 ARG A 12 0.31 SIDE CHAIN
REMARK 500 5 ARG A 32 0.29 SIDE CHAIN
REMARK 500 5 ARG A 35 0.31 SIDE CHAIN
REMARK 500 5 ARG A 38 0.32 SIDE CHAIN
REMARK 500 5 ARG A 41 0.28 SIDE CHAIN
REMARK 500 6 ARG A 12 0.28 SIDE CHAIN
REMARK 500 6 ARG A 32 0.31 SIDE CHAIN
REMARK 500 6 ARG A 35 0.29 SIDE CHAIN
REMARK 500 6 ARG A 38 0.13 SIDE CHAIN
REMARK 500 6 ARG A 41 0.27 SIDE CHAIN
REMARK 500 7 ARG A 12 0.22 SIDE CHAIN
REMARK 500 7 ARG A 32 0.32 SIDE CHAIN
REMARK 500 7 ARG A 35 0.27 SIDE CHAIN
REMARK 500 7 ARG A 38 0.31 SIDE CHAIN
REMARK 500 7 ARG A 41 0.25 SIDE CHAIN
REMARK 500 8 ARG A 12 0.28 SIDE CHAIN
REMARK 500 8 ARG A 32 0.12 SIDE CHAIN
REMARK 500 8 ARG A 35 0.32 SIDE CHAIN
REMARK 500 8 ARG A 38 0.17 SIDE CHAIN
REMARK 500 8 ARG A 41 0.29 SIDE CHAIN
REMARK 500 9 ARG A 12 0.28 SIDE CHAIN
REMARK 500 9 ARG A 32 0.30 SIDE CHAIN
REMARK 500 9 ARG A 35 0.31 SIDE CHAIN
REMARK 500 9 ARG A 38 0.24 SIDE CHAIN
REMARK 500 9 ARG A 41 0.14 SIDE CHAIN
REMARK 500 10 ARG A 12 0.19 SIDE CHAIN
REMARK 500 10 ARG A 32 0.15 SIDE CHAIN
REMARK 500 10 ARG A 35 0.32 SIDE CHAIN
REMARK 500 10 ARG A 38 0.24 SIDE CHAIN
REMARK 500 10 ARG A 41 0.32 SIDE CHAIN
REMARK 500 11 ARG A 12 0.28 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 92 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1JGK A 1 66 UNP P81783 CADO_BUNCA 1 66
SEQRES 1 A 66 MET LYS CYS LYS ILE CYS ASN PHE ASP THR CYS ARG ALA
SEQRES 2 A 66 GLY GLU LEU LYS VAL CYS ALA SER GLY GLU LYS TYR CYS
SEQRES 3 A 66 PHE LYS GLU SER TRP ARG GLU ALA ARG GLY THR ARG ILE
SEQRES 4 A 66 GLU ARG GLY CYS ALA ALA THR CYS PRO LYS GLY SER VAL
SEQRES 5 A 66 TYR GLY LEU TYR VAL LEU CYS CYS THR THR ASP ASP CYS
SEQRES 6 A 66 ASN
SHEET 1 A 2 LYS A 2 ILE A 5 0
SHEET 2 A 2 GLU A 15 VAL A 18 -1 N GLU A 15 O ILE A 5
SHEET 1 B 3 TYR A 56 CYS A 60 0
SHEET 2 B 3 TYR A 25 TRP A 31 -1 N CYS A 26 O CYS A 60
SHEET 3 B 3 ARG A 38 GLU A 40 -1 O ARG A 38 N TRP A 31
SHEET 1 C 3 TYR A 56 CYS A 60 0
SHEET 2 C 3 TYR A 25 TRP A 31 -1 N CYS A 26 O CYS A 60
SHEET 3 C 3 CYS A 43 ALA A 44 -1 O ALA A 44 N TYR A 25
SSBOND 1 CYS A 3 CYS A 26 1555 1555 2.02
SSBOND 2 CYS A 6 CYS A 11 1555 1555 2.02
SSBOND 3 CYS A 19 CYS A 43 1555 1555 2.02
SSBOND 4 CYS A 47 CYS A 59 1555 1555 2.02
SSBOND 5 CYS A 60 CYS A 65 1555 1555 2.02
CRYST1 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 23 2 Bytes