Header list of 1ti5.pdb file
Complete list - 2 20 Bytes
HEADER PLANT PROTEIN 02-JUN-04 1TI5
TITLE SOLUTION STRUCTURE OF PLANT DEFENSIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PLANT DEFENSIN;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: VIGNA RADIATA;
SOURCE 3 ORGANISM_TAXID: 157791;
SOURCE 4 OTHER_DETAILS: SEED
KEYWDS DEFENSIN, INSECTICIDAL ACTIVITY, MUNG BEAN, PLANT PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 15
AUTHOR Y.J.LIU,C.S.CHENG,Y.N.LIU,M.P.HSU,C.S.CHEN,P.C.LYU
REVDAT 4 02-MAR-22 1TI5 1 REMARK
REVDAT 3 24-FEB-09 1TI5 1 VERSN
REVDAT 2 27-NOV-07 1TI5 1 JRNL
REVDAT 1 26-JUL-05 1TI5 0
JRNL AUTH Y.J.LIU,C.S.CHENG,S.M.LAI,M.P.HSU,C.S.CHEN,P.C.LYU
JRNL TITL SOLUTION STRUCTURE OF THE PLANT DEFENSIN VRD1 FROM MUNG BEAN
JRNL TITL 2 AND ITS POSSIBLE ROLE IN INSECTICIDAL ACTIVITY AGAINST
JRNL TITL 3 BRUCHIDS.
JRNL REF PROTEINS V. 63 777 2006
JRNL REFN ISSN 0887-3585
JRNL PMID 16544327
JRNL DOI 10.1002/PROT.20962
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 2.6, X-PLOR 3.851
REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER, A.T. (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1TI5 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-JUN-04.
REMARK 100 THE DEPOSITION ID IS D_1000022657.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM VRCRP; 50MM PHOSPHATE BUFFER
REMARK 210 NA; 90% H2O, 10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
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 : SPARKY 3.106, X-PLOR 3.851
REMARK 210 METHOD USED : SIMULATED ANNEALING, MOLECULAR
REMARK 210 DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 15
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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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 H LYS A 7 O CYS A 40 1.34
REMARK 500 O ASN A 32 H TYR A 41 1.58
REMARK 500 H ILE A 29 O LEU A 43 1.58
REMARK 500 O LYS A 24 H GLY A 27 1.60
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 LYS A 7 55.69 -94.77
REMARK 500 1 LYS A 12 164.46 -41.09
REMARK 500 1 ILE A 15 -145.30 -117.19
REMARK 500 2 LYS A 7 55.45 -98.27
REMARK 500 2 LYS A 12 163.62 -40.93
REMARK 500 2 ILE A 15 -143.56 -109.93
REMARK 500 2 ARG A 38 56.63 39.05
REMARK 500 3 LYS A 7 55.24 -93.83
REMARK 500 3 LYS A 12 154.89 -38.61
REMARK 500 3 ILE A 15 -155.73 -115.15
REMARK 500 4 LYS A 7 55.68 -98.10
REMARK 500 4 LYS A 12 155.63 -41.29
REMARK 500 4 ILE A 15 -150.80 -117.37
REMARK 500 5 LYS A 7 54.81 -100.69
REMARK 500 5 LYS A 12 160.65 -39.28
REMARK 500 5 ILE A 15 -148.41 -116.77
REMARK 500 6 LYS A 7 56.00 -95.37
REMARK 500 6 LYS A 12 165.30 -41.30
REMARK 500 6 ILE A 15 -147.92 -119.52
REMARK 500 7 LYS A 7 56.47 -92.05
REMARK 500 7 LYS A 12 157.35 -44.84
REMARK 500 7 ILE A 15 -148.33 -107.20
REMARK 500 8 LYS A 7 54.69 -94.30
REMARK 500 8 LYS A 12 151.45 -34.23
REMARK 500 9 LYS A 7 55.70 -95.11
REMARK 500 9 LYS A 12 163.77 -40.59
REMARK 500 9 ILE A 15 -147.23 -120.87
REMARK 500 10 LYS A 7 55.73 -97.51
REMARK 500 10 LYS A 12 162.51 -43.70
REMARK 500 10 ILE A 15 -146.57 -109.18
REMARK 500 10 LYS A 34 -133.38 -154.66
REMARK 500 10 THR A 37 -26.66 163.77
REMARK 500 10 ARG A 38 62.96 -153.52
REMARK 500 10 THR A 39 -159.48 -112.33
REMARK 500 11 LYS A 7 56.37 -91.13
REMARK 500 11 LYS A 12 163.71 -40.70
REMARK 500 11 ILE A 15 -145.65 -119.86
REMARK 500 11 THR A 37 17.99 -145.77
REMARK 500 11 ARG A 38 58.91 35.49
REMARK 500 12 LYS A 7 54.82 -99.89
REMARK 500 12 LYS A 12 161.50 -38.73
REMARK 500 12 ILE A 15 -143.66 -116.26
REMARK 500 13 LYS A 7 55.22 -95.66
REMARK 500 13 LYS A 12 168.10 -42.32
REMARK 500 13 ILE A 15 -145.63 -104.24
REMARK 500 14 LYS A 7 55.58 -96.40
REMARK 500 14 LYS A 12 162.75 -40.22
REMARK 500 14 ILE A 15 -141.65 -120.63
REMARK 500 14 THR A 37 59.17 -163.97
REMARK 500 15 LYS A 7 55.40 -94.74
REMARK 500
REMARK 500 THIS ENTRY HAS 52 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1TI5 A 1 46 UNP Q6T418 Q6T418_9FABA 28 73
SEQRES 1 A 46 ARG THR CYS MET ILE LYS LYS GLU GLY TRP GLY LYS CYS
SEQRES 2 A 46 LEU ILE ASP THR THR CYS ALA HIS SER CYS LYS ASN ARG
SEQRES 3 A 46 GLY TYR ILE GLY GLY ASN CYS LYS GLY MET THR ARG THR
SEQRES 4 A 46 CYS TYR CYS LEU VAL ASN CYS
HELIX 1 1 GLU A 8 GLY A 11 5 4
HELIX 2 2 ASP A 16 TYR A 28 1 13
SHEET 1 A 3 CYS A 3 LYS A 6 0
SHEET 2 A 3 THR A 39 VAL A 44 -1 O VAL A 44 N CYS A 3
SHEET 3 A 3 GLY A 30 LYS A 34 -1 N ASN A 32 O TYR A 41
SSBOND 1 CYS A 3 CYS A 46 1555 1555 2.02
SSBOND 2 CYS A 13 CYS A 33 1555 1555 2.02
SSBOND 3 CYS A 19 CYS A 40 1555 1555 2.02
SSBOND 4 CYS A 23 CYS A 42 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 - 2 20 Bytes