Header list of 1t1t.pdb file
Complete list - r 2 2 Bytes
HEADER TOXIN 18-APR-04 1T1T
TITLE SOLUTION STRUCTURE OF KURTOXIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: KURTOXIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: KTX;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: PARABUTHUS TRANSVAALICUS;
SOURCE 3 ORGANISM_COMMON: SOUTH AFRICAN FATTAIL SCORPION;
SOURCE 4 ORGANISM_TAXID: 170972;
SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562
KEYWDS CYSTEINE STABILIZED ALPHA-BETA, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR C.W.LEE,H.J.MIN,E.M.CHO,T.KOHNO,Y.J.EU,J.I.KIM
REVDAT 3 02-MAR-22 1T1T 1 REMARK
REVDAT 2 24-FEB-09 1T1T 1 VERSN
REVDAT 1 28-JUN-05 1T1T 0
JRNL AUTH C.W.LEE,H.J.MIN,E.M.CHO,T.KOHNO,Y.J.EU,J.I.KIM
JRNL TITL SOLUTION STRUCTURE OF KURTOXIN
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AZARA 2.5, X-PLOR 3.851
REMARK 3 AUTHORS : BOUCHER, W. (AZARA), BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1T1T COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 20-APR-04.
REMARK 100 THE DEPOSITION ID IS D_1000022204.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 4.5
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM KURTOXIN U-15N, 13C; 25%
REMARK 210 CD3CN, 10% D2O, 65% H2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY;
REMARK 210 3D_15N-SEPARATED_NOESY; HNHA; E-
REMARK 210 COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : ANSIG 3.3, X-PLOR 3.851
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 LEAST
REMARK 210 RESTAINT VIOLATIONS, STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 19
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING TRIPLE-RESONANCE NMR
REMARK 210 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 470
REMARK 470 MISSING ATOM
REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (RES=RESIDUE NAME;
REMARK 470 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 470 MODELS 1-20
REMARK 470 RES CSSEQI ATOMS
REMARK 470 ALA A 63 O
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 LYS A 13 H CYS A 16 1.56
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 ASP A 8 -88.47 -89.20
REMARK 500 1 TYR A 9 -42.71 -141.09
REMARK 500 1 ASN A 11 17.12 56.54
REMARK 500 1 LYS A 13 40.01 -108.04
REMARK 500 1 TRP A 17 -94.30 -43.44
REMARK 500 1 TYR A 18 -64.00 -160.54
REMARK 500 1 TRP A 40 -65.77 -160.21
REMARK 500 1 THR A 41 35.83 177.62
REMARK 500 1 SER A 43 -170.42 55.58
REMARK 500 1 SER A 58 173.21 57.05
REMARK 500 1 CYS A 61 104.99 -43.40
REMARK 500 1 ARG A 62 49.55 -87.02
REMARK 500 2 ASP A 8 -87.97 -77.58
REMARK 500 2 TYR A 9 -58.97 -141.29
REMARK 500 2 ASN A 11 15.50 57.58
REMARK 500 2 LYS A 13 -93.18 -60.41
REMARK 500 2 TRP A 17 -172.57 -54.58
REMARK 500 2 ASP A 33 -70.48 -39.99
REMARK 500 2 TRP A 40 -83.08 -160.54
REMARK 500 2 THR A 41 38.54 -155.25
REMARK 500 2 SER A 43 -174.01 45.52
REMARK 500 2 LYS A 56 93.92 -45.89
REMARK 500 2 SER A 58 -178.17 60.87
REMARK 500 2 ARG A 60 -175.80 -50.73
REMARK 500 2 CYS A 61 93.32 -42.21
REMARK 500 2 ARG A 62 43.66 -84.07
REMARK 500 3 ASP A 8 -117.54 -64.37
REMARK 500 3 ASN A 11 12.33 59.50
REMARK 500 3 ARG A 14 -174.58 -60.74
REMARK 500 3 TRP A 17 -157.39 -115.80
REMARK 500 3 ASP A 33 -71.46 -43.25
REMARK 500 3 TRP A 40 -77.19 -79.40
REMARK 500 3 THR A 41 43.92 -178.14
REMARK 500 3 SER A 43 -174.32 52.69
REMARK 500 3 SER A 58 -176.68 60.74
REMARK 500 3 ARG A 62 47.11 -81.64
REMARK 500 4 ASP A 8 -152.23 -59.53
REMARK 500 4 ASN A 11 16.12 57.13
REMARK 500 4 LYS A 13 82.60 -161.52
REMARK 500 4 ARG A 14 35.06 173.06
REMARK 500 4 ASP A 33 -73.78 -54.09
REMARK 500 4 SER A 34 92.37 -66.87
REMARK 500 4 TRP A 40 -92.90 -79.77
REMARK 500 4 THR A 41 54.47 -152.94
REMARK 500 4 SER A 43 -174.40 56.77
REMARK 500 4 ILE A 55 -166.41 -124.34
REMARK 500 4 LYS A 56 70.41 -61.39
REMARK 500 4 CYS A 61 107.52 -50.74
REMARK 500 4 ARG A 62 48.61 -87.32
REMARK 500 5 ASP A 8 -118.23 -70.65
REMARK 500
REMARK 500 THIS ENTRY HAS 253 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 14 0.18 SIDE CHAIN
REMARK 500 1 ARG A 54 0.17 SIDE CHAIN
REMARK 500 1 ARG A 57 0.29 SIDE CHAIN
REMARK 500 1 ARG A 60 0.23 SIDE CHAIN
REMARK 500 1 ARG A 62 0.26 SIDE CHAIN
REMARK 500 2 ARG A 14 0.21 SIDE CHAIN
REMARK 500 2 ARG A 54 0.32 SIDE CHAIN
REMARK 500 2 ARG A 57 0.28 SIDE CHAIN
REMARK 500 2 ARG A 60 0.30 SIDE CHAIN
REMARK 500 2 ARG A 62 0.24 SIDE CHAIN
REMARK 500 3 ARG A 14 0.31 SIDE CHAIN
REMARK 500 3 ARG A 54 0.15 SIDE CHAIN
REMARK 500 3 ARG A 57 0.23 SIDE CHAIN
REMARK 500 3 ARG A 60 0.23 SIDE CHAIN
REMARK 500 3 ARG A 62 0.31 SIDE CHAIN
REMARK 500 4 ARG A 14 0.32 SIDE CHAIN
REMARK 500 4 ARG A 54 0.22 SIDE CHAIN
REMARK 500 4 ARG A 57 0.27 SIDE CHAIN
REMARK 500 4 ARG A 60 0.18 SIDE CHAIN
REMARK 500 4 ARG A 62 0.19 SIDE CHAIN
REMARK 500 5 ARG A 14 0.29 SIDE CHAIN
REMARK 500 5 ARG A 54 0.21 SIDE CHAIN
REMARK 500 5 ARG A 57 0.27 SIDE CHAIN
REMARK 500 5 ARG A 60 0.31 SIDE CHAIN
REMARK 500 5 ARG A 62 0.31 SIDE CHAIN
REMARK 500 6 ARG A 14 0.10 SIDE CHAIN
REMARK 500 6 ARG A 54 0.28 SIDE CHAIN
REMARK 500 6 ARG A 57 0.30 SIDE CHAIN
REMARK 500 6 ARG A 62 0.27 SIDE CHAIN
REMARK 500 7 ARG A 14 0.13 SIDE CHAIN
REMARK 500 7 ARG A 54 0.28 SIDE CHAIN
REMARK 500 7 ARG A 57 0.20 SIDE CHAIN
REMARK 500 7 ARG A 60 0.32 SIDE CHAIN
REMARK 500 7 ARG A 62 0.27 SIDE CHAIN
REMARK 500 8 ARG A 14 0.27 SIDE CHAIN
REMARK 500 8 ARG A 54 0.27 SIDE CHAIN
REMARK 500 8 ARG A 57 0.27 SIDE CHAIN
REMARK 500 8 ARG A 60 0.32 SIDE CHAIN
REMARK 500 8 ARG A 62 0.20 SIDE CHAIN
REMARK 500 9 ARG A 14 0.20 SIDE CHAIN
REMARK 500 9 ARG A 57 0.26 SIDE CHAIN
REMARK 500 9 ARG A 60 0.31 SIDE CHAIN
REMARK 500 9 ARG A 62 0.22 SIDE CHAIN
REMARK 500 10 ARG A 14 0.32 SIDE CHAIN
REMARK 500 10 ARG A 54 0.32 SIDE CHAIN
REMARK 500 10 ARG A 57 0.19 SIDE CHAIN
REMARK 500 10 ARG A 60 0.31 SIDE CHAIN
REMARK 500 10 ARG A 62 0.26 SIDE CHAIN
REMARK 500 11 ARG A 14 0.09 SIDE CHAIN
REMARK 500 11 ARG A 54 0.28 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 95 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1T1T A 1 63 UNP P58910 KURT_PARTR 1 63
SEQRES 1 A 63 LYS ILE ASP GLY TYR PRO VAL ASP TYR TRP ASN CYS LYS
SEQRES 2 A 63 ARG ILE CYS TRP TYR ASN ASN LYS TYR CYS ASN ASP LEU
SEQRES 3 A 63 CYS LYS GLY LEU LYS ALA ASP SER GLY TYR CYS TRP GLY
SEQRES 4 A 63 TRP THR LEU SER CYS TYR CYS GLN GLY LEU PRO ASP ASN
SEQRES 5 A 63 ALA ARG ILE LYS ARG SER GLY ARG CYS ARG ALA
HELIX 1 1 LYS A 21 LEU A 30 1 10
SHEET 1 A 3 ILE A 2 GLY A 4 0
SHEET 2 A 3 CYS A 44 LEU A 49 -1 O LEU A 49 N ILE A 2
SHEET 3 A 3 SER A 34 CYS A 37 -1 N SER A 34 O GLN A 47
SSBOND 1 CYS A 12 CYS A 61 1555 1555 2.02
SSBOND 2 CYS A 16 CYS A 37 1555 1555 2.02
SSBOND 3 CYS A 23 CYS A 44 1555 1555 2.02
SSBOND 4 CYS A 27 CYS A 46 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 - r 2 2 Bytes