Header list of 1xv3.pdb file
Complete list - r 2 2 Bytes
HEADER ANTIBIOTIC 27-OCT-04 1XV3
TITLE NMR STRUCTURE OF THE SYNTHETIC PENAEIDIN 4
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PENAEIDIN-4D;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: PEN-4D;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE MOLECULE HAS BEEN SYNTHESIZED BY USING THE NATIVE
SOURCE 4 LIGATION METHODOLOGY
KEYWDS ANTIMICROBIAL PEPTIDE, ANTIFUNGAL PEPTIDE, CYSTEINE-RICH, DISULFIDE
KEYWDS 2 BOND, OXIDATIVE FOLDING, PENAEIDIN, PROLINE-RICH, SHRIMP, ANTIBIOTIC
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR B.J.CUTHBERTSON,Y.YANG,E.E.BULLESBACH,E.BACHERE,P.S.GROSS,A.AUMELAS
REVDAT 4 02-MAR-22 1XV3 1 REMARK
REVDAT 3 24-FEB-09 1XV3 1 VERSN
REVDAT 2 26-APR-05 1XV3 1 JRNL
REVDAT 1 15-FEB-05 1XV3 0
JRNL AUTH B.J.CUTHBERTSON,Y.YANG,E.BACHERE,E.E.BULLESBACH,P.S.GROSS,
JRNL AUTH 2 A.AUMELAS
JRNL TITL SOLUTION STRUCTURE OF SYNTHETIC PENAEIDIN-4 WITH STRUCTURAL
JRNL TITL 2 AND FUNCTIONAL COMPARISONS TO PENAEIDIN-3
JRNL REF J.BIOL.CHEM. V. 280 16009 2005
JRNL REFN ISSN 0021-9258
JRNL PMID 15699044
JRNL DOI 10.1074/JBC.M412420200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.8, X-PLOR 3.8
REMARK 3 AUTHORS : RICE, L.M. AND BRUNGER, A.T. (X-PLOR), BRUNGER (X
REMARK 3 -PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1XV3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 29-OCT-04.
REMARK 100 THE DEPOSITION ID IS D_1000030797.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 3.6
REMARK 210 IONIC STRENGTH : NO SALT WAS ADDED
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1MM, PH 3.6; 1MM, PH 3.6
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY TOCSY NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 3.1, GIFA 4, INSIGHT
REMARK 210 INSIGHT97
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 40
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: DATA SETS RECORDED AT THREE TEMPERATURES ( 285, 293 AND
REMARK 210 298 K) WERE USED FOR THE ASSIGNMENT. THIS STRUCTURE WAS
REMARK 210 DETERMINED USING STANDARD 2D 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: 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 ARG A 7 72.66 -152.60
REMARK 500 1 PRO A 12 -166.78 -78.22
REMARK 500 1 CYS A 45 -60.47 -90.31
REMARK 500 2 SER A 2 79.00 56.86
REMARK 500 2 TYR A 5 156.28 68.13
REMARK 500 2 SER A 13 63.40 -105.54
REMARK 500 2 ARG A 40 -60.21 -98.18
REMARK 500 3 PRO A 12 -156.13 -75.27
REMARK 500 3 SER A 13 171.93 -58.09
REMARK 500 3 PHE A 17 -179.20 -62.43
REMARK 500 3 ILE A 18 -177.82 -60.64
REMARK 500 4 SER A 3 116.63 64.42
REMARK 500 4 PRO A 12 -165.88 -77.98
REMARK 500 4 ARG A 14 134.72 66.78
REMARK 500 5 ARG A 10 135.15 -171.53
REMARK 500 5 PRO A 12 -164.35 -78.21
REMARK 500 5 CYS A 45 -60.37 -90.88
REMARK 500 6 ARG A 7 81.44 54.95
REMARK 500 6 ARG A 14 148.44 178.48
REMARK 500 6 PHE A 17 163.94 61.47
REMARK 500 7 SER A 2 76.37 -152.34
REMARK 500 7 TYR A 5 85.05 52.78
REMARK 500 7 ARG A 7 131.18 67.29
REMARK 500 7 PRO A 12 -160.11 -75.68
REMARK 500 8 SER A 2 174.60 62.65
REMARK 500 8 TYR A 5 142.34 67.86
REMARK 500 8 PRO A 12 -160.95 -77.54
REMARK 500 9 THR A 6 54.23 -106.49
REMARK 500 9 ARG A 7 121.52 62.97
REMARK 500 9 ARG A 10 92.33 60.19
REMARK 500 9 PRO A 12 -159.31 -79.06
REMARK 500 9 ARG A 14 108.69 -48.16
REMARK 500 10 SER A 2 76.90 57.42
REMARK 500 10 TYR A 5 114.51 66.89
REMARK 500 10 PRO A 12 -162.21 -77.73
REMARK 500 10 ARG A 14 136.33 67.44
REMARK 500 10 HIS A 46 54.81 -96.43
REMARK 500 11 LYS A 11 80.19 57.89
REMARK 500 11 PRO A 12 -161.99 -75.90
REMARK 500 11 SER A 13 36.22 -97.77
REMARK 500 11 ARG A 14 142.81 64.13
REMARK 500 11 ILE A 18 -171.53 -68.43
REMARK 500 12 SER A 3 77.86 56.44
REMARK 500 12 THR A 6 164.32 63.24
REMARK 500 12 ARG A 10 92.53 -68.31
REMARK 500 12 LYS A 11 86.46 -154.99
REMARK 500 12 PRO A 12 -163.39 -77.17
REMARK 500 13 ARG A 10 160.08 65.80
REMARK 500 13 PRO A 12 -160.23 -74.37
REMARK 500 14 TYR A 5 101.88 63.93
REMARK 500
REMARK 500 THIS ENTRY HAS 76 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 7 0.32 SIDE CHAIN
REMARK 500 1 ARG A 10 0.29 SIDE CHAIN
REMARK 500 1 ARG A 14 0.32 SIDE CHAIN
REMARK 500 1 ARG A 19 0.23 SIDE CHAIN
REMARK 500 1 ARG A 35 0.26 SIDE CHAIN
REMARK 500 1 ARG A 40 0.31 SIDE CHAIN
REMARK 500 2 ARG A 7 0.29 SIDE CHAIN
REMARK 500 2 ARG A 10 0.29 SIDE CHAIN
REMARK 500 2 ARG A 14 0.29 SIDE CHAIN
REMARK 500 2 ARG A 19 0.31 SIDE CHAIN
REMARK 500 2 ARG A 35 0.32 SIDE CHAIN
REMARK 500 2 ARG A 40 0.32 SIDE CHAIN
REMARK 500 3 ARG A 7 0.32 SIDE CHAIN
REMARK 500 3 ARG A 10 0.32 SIDE CHAIN
REMARK 500 3 ARG A 14 0.32 SIDE CHAIN
REMARK 500 3 ARG A 19 0.32 SIDE CHAIN
REMARK 500 3 ARG A 35 0.31 SIDE CHAIN
REMARK 500 3 ARG A 40 0.31 SIDE CHAIN
REMARK 500 4 ARG A 7 0.29 SIDE CHAIN
REMARK 500 4 ARG A 10 0.32 SIDE CHAIN
REMARK 500 4 ARG A 14 0.31 SIDE CHAIN
REMARK 500 4 ARG A 19 0.32 SIDE CHAIN
REMARK 500 4 ARG A 35 0.31 SIDE CHAIN
REMARK 500 4 ARG A 40 0.31 SIDE CHAIN
REMARK 500 5 ARG A 7 0.29 SIDE CHAIN
REMARK 500 5 ARG A 10 0.30 SIDE CHAIN
REMARK 500 5 ARG A 14 0.32 SIDE CHAIN
REMARK 500 5 ARG A 19 0.30 SIDE CHAIN
REMARK 500 5 ARG A 35 0.29 SIDE CHAIN
REMARK 500 5 ARG A 40 0.31 SIDE CHAIN
REMARK 500 6 ARG A 7 0.31 SIDE CHAIN
REMARK 500 6 ARG A 10 0.32 SIDE CHAIN
REMARK 500 6 ARG A 14 0.32 SIDE CHAIN
REMARK 500 6 ARG A 19 0.20 SIDE CHAIN
REMARK 500 6 ARG A 35 0.31 SIDE CHAIN
REMARK 500 6 ARG A 40 0.32 SIDE CHAIN
REMARK 500 7 ARG A 7 0.28 SIDE CHAIN
REMARK 500 7 ARG A 10 0.32 SIDE CHAIN
REMARK 500 7 ARG A 14 0.31 SIDE CHAIN
REMARK 500 7 ARG A 19 0.29 SIDE CHAIN
REMARK 500 7 ARG A 35 0.32 SIDE CHAIN
REMARK 500 7 ARG A 40 0.30 SIDE CHAIN
REMARK 500 8 ARG A 7 0.32 SIDE CHAIN
REMARK 500 8 ARG A 10 0.31 SIDE CHAIN
REMARK 500 8 ARG A 14 0.32 SIDE CHAIN
REMARK 500 8 ARG A 19 0.32 SIDE CHAIN
REMARK 500 8 ARG A 35 0.32 SIDE CHAIN
REMARK 500 8 ARG A 40 0.31 SIDE CHAIN
REMARK 500 9 ARG A 7 0.32 SIDE CHAIN
REMARK 500 9 ARG A 10 0.32 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 120 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1XV3 A 1 47 UNP Q962A7 PEN4D_LITSE 20 66
SEQRES 1 A 47 HIS SER SER GLY TYR THR ARG PRO LEU ARG LYS PRO SER
SEQRES 2 A 47 ARG PRO ILE PHE ILE ARG PRO ILE GLY CYS ASP VAL CYS
SEQRES 3 A 47 TYR GLY ILE PRO SER SER THR ALA ARG LEU CYS CYS PHE
SEQRES 4 A 47 ARG TYR GLY ASP CYS CYS HIS LEU
HELIX 1 1 PRO A 30 ARG A 40 1 11
SSBOND 1 CYS A 23 CYS A 37 1555 1555 2.02
SSBOND 2 CYS A 26 CYS A 44 1555 1555 2.02
SSBOND 3 CYS A 38 CYS A 45 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