Header list of 1d6x.pdb file
Complete list - 16 20 Bytes
HEADER IMMUNE SYSTEM 15-OCT-99 1D6X
TITLE THE STRUCTURE OF THE ANTIMICROBIAL PEPTIDE TRITRPTICIN BOUND TO
TITLE 2 MICELLES-A DISTINCT MEMBRANE-BOUND PEPTIDE FOLD
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ANTIMICROBIAL PEPTIDE, TRITRPTICIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: SYNTHETIC CATHELICIDIN FRAGMENT;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: SYNTHETIC PEPTIDE, SEQUENCE FROM A FRAGMENT OF A
SOURCE 4 PORCINE NEUTROPHIL CATHELICIDIN
KEYWDS TYPE IV TURN-TYPE III TURN, IMMUNE SYSTEM
EXPDTA SOLUTION NMR
NUMMDL 19
MDLTYP MINIMIZED AVERAGE
AUTHOR D.J.SCHIBLI,P.M.HWANG,H.J.VOGEL
REVDAT 3 16-FEB-22 1D6X 1 REMARK
REVDAT 2 24-FEB-09 1D6X 1 VERSN
REVDAT 1 03-JAN-00 1D6X 0
JRNL AUTH D.J.SCHIBLI,P.M.HWANG,H.J.VOGEL
JRNL TITL STRUCTURE OF THE ANTIMICROBIAL PEPTIDE TRITRPTICIN BOUND TO
JRNL TITL 2 MICELLES: A DISTINCT MEMBRANE-BOUND PEPTIDE FOLD.
JRNL REF BIOCHEMISTRY V. 38 16749 1999
JRNL REFN ISSN 0006-2960
JRNL PMID 10606506
JRNL DOI 10.1021/BI990701C
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH C.LAWYER,S.PAI,M.WATABE,P.BORGIA,T.MASHIMO,L.EAGLETON,
REMARK 1 AUTH 2 K.WATABE
REMARK 1 TITL ANTIMICROBIAL ACTIVITY OF A 13 AMINO ACID TRYPTOPHAN-RICH
REMARK 1 TITL 2 PEPTIDE DERIVED FROM A PUTATIVE PORCINE PRECURSOR PROTEIN OF
REMARK 1 TITL 3 A NOVEL FAMILY OF ANTIBACTERIAL PEPTIDES
REMARK 1 REF FEBS LETT. V. 390 95 1996
REMARK 1 REFN ISSN 0014-5793
REMARK 1 DOI 10.1016/0014-5793(96)00637-0
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NMRPIPE 5.0, CNS 0.9
REMARK 3 AUTHORS : DELAGLIO, GRZESIEK, VUISTER, ZHU, PFEIFER, BAX
REMARK 3 (NMRPIPE), BRUNGER, ADAMS, CLORE, DELANO, GROS,
REMARK 3 GROSSE-KUNSTLEVE, JIANG, KUSZEWSKI, NILGES, PANNU,
REMARK 3 READ, RICE, SIMONSON, WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON 163
REMARK 3 INTERPROTON RESTRAINTS. OF THESE 47 WERE INTRARESIDUE, 50
REMARK 3 SEQUENTIAL, AND 66 SHORT-RANGE
REMARK 4
REMARK 4 1D6X COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-OCT-99.
REMARK 100 THE DEPOSITION ID IS D_1000009849.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 313
REMARK 210 PH : 4.5
REMARK 210 IONIC STRENGTH : 400 MM SDS
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 3 MM TRITRPTICIN, 400 MM
REMARK 210 PERDEUTERATED SDS; 3 MM
REMARK 210 TRITRPTICIN, 400 MM
REMARK 210 PERDEUTERATED SDS
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : RESTRAINED SIMULATED ANNEALING
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 97
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 19
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH FAVORABLE NON
REMARK 210 -BOND ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 19
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
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 ARG A 3 -38.18 -175.07
REMARK 500 1 PHE A 4 96.81 -34.73
REMARK 500 1 PRO A 5 -148.31 -66.58
REMARK 500 1 PRO A 9 -33.50 -34.83
REMARK 500 1 ARG A 12 -69.61 -175.16
REMARK 500 2 PHE A 4 92.66 -34.50
REMARK 500 2 TRP A 6 -29.24 -34.85
REMARK 500 2 PRO A 9 -38.49 -39.91
REMARK 500 2 LEU A 11 -179.32 -52.52
REMARK 500 3 PHE A 4 96.89 -35.53
REMARK 500 3 PRO A 5 -149.44 -67.51
REMARK 500 3 PRO A 9 -31.93 -35.00
REMARK 500 4 PHE A 4 95.87 -34.83
REMARK 500 4 PRO A 5 -147.83 -68.69
REMARK 500 4 PRO A 9 -31.73 -36.59
REMARK 500 5 ARG A 3 -46.09 -175.15
REMARK 500 5 PRO A 5 -143.18 -70.54
REMARK 500 5 PRO A 9 -33.37 -34.13
REMARK 500 5 ARG A 12 -67.49 -140.97
REMARK 500 6 PHE A 4 95.14 -34.93
REMARK 500 6 PRO A 5 -147.33 -69.80
REMARK 500 6 LEU A 11 -178.68 -52.75
REMARK 500 7 ARG A 3 39.07 -96.35
REMARK 500 7 PHE A 4 95.62 -35.03
REMARK 500 7 PRO A 5 -150.83 -67.88
REMARK 500 7 PRO A 9 -32.28 -34.85
REMARK 500 7 ARG A 12 35.06 -161.16
REMARK 500 8 PHE A 4 95.90 -34.90
REMARK 500 8 PRO A 5 -149.19 -68.72
REMARK 500 8 PRO A 9 -32.64 -33.86
REMARK 500 8 ARG A 12 -61.54 -129.54
REMARK 500 9 PHE A 4 96.33 -35.71
REMARK 500 9 PRO A 5 -147.71 -68.92
REMARK 500 9 PRO A 9 -31.07 -34.05
REMARK 500 10 ARG A 3 59.65 -108.41
REMARK 500 10 PHE A 4 95.14 -34.76
REMARK 500 10 PRO A 5 -147.77 -69.58
REMARK 500 10 LEU A 11 -78.64 -48.45
REMARK 500 10 ARG A 12 -76.66 -59.22
REMARK 500 11 ARG A 3 42.46 -96.98
REMARK 500 11 PHE A 4 95.82 -34.94
REMARK 500 11 PRO A 5 -150.06 -67.50
REMARK 500 11 PRO A 9 -32.22 -34.79
REMARK 500 12 PHE A 4 95.22 -34.73
REMARK 500 12 PRO A 5 -149.83 -69.06
REMARK 500 12 PRO A 9 -32.47 -34.73
REMARK 500 12 ARG A 12 124.16 -175.05
REMARK 500 13 ARG A 2 -176.30 -60.00
REMARK 500 13 ARG A 3 30.51 -153.20
REMARK 500 13 PHE A 4 95.73 -34.93
REMARK 500
REMARK 500 THIS ENTRY HAS 79 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1D6X A 1 13 PDB 1D6X 1D6X 1 13
SEQRES 1 A 13 VAL ARG ARG PHE PRO TRP TRP TRP PRO PHE LEU ARG ARG
HELIX 1 1 TRP A 7 LEU A 11 5 5
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 - 16 20 Bytes