Header list of 1rkk.pdb file
Complete list - 24 20 Bytes
HEADER ANTIMICROBIAL PEPTIDE 21-NOV-03 1RKK
TITLE POLYPHEMUSIN I NMR SOLUTION STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: POLYPHEMUSIN I;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
SOURCE 4 ORGANISM_TAXID: 32630;
SOURCE 5 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED USING FMOC
SOURCE 6 SOLID STATE SYNTHESIS. THE SEQUENCE OF THE PEPTIDE IS NATURALLY
SOURCE 7 FOUND IN TACHYPLEUS POLYPHEMUS (AMERICAN HORESHOE CRAB).
KEYWDS POLYPHEMUSIN, BETA HAIRPIN, DISULFIDE BRIDGE, ANTI-MICROBIAL PEPTIDE,
KEYWDS 2 ANTIMICROBIAL PEPTIDE
EXPDTA SOLUTION NMR
NUMMDL 17
AUTHOR J.P.S.POWERS,A.ROZEK,R.E.W.HANCOCK
REVDAT 3 24-JUN-20 1RKK 1 SOURCE REMARK DBREF LINK
REVDAT 2 24-FEB-09 1RKK 1 VERSN
REVDAT 1 31-AUG-04 1RKK 0
JRNL AUTH J.P.S.POWERS,A.ROZEK,R.E.W.HANCOCK
JRNL TITL STRUCTURE-ACTIVITY RELATIONSHIPS FOR THE BETA-HAIRPIN
JRNL TITL 2 CATIONIC ANTIMICROBIAL PEPTIDE POLYPHEMUSIN I.
JRNL REF BIOCHIM.BIOPHYS.ACTA V.1698 239 2004
JRNL REFN ISSN 0006-3002
JRNL PMID 15134657
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XPLOR-NIH 2.9.0
REMARK 3 AUTHORS : SCHWIETERS,KUSZEWSKI,TJANDRA,CLORE
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1RKK COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-NOV-03.
REMARK 100 THE DEPOSITION ID IS D_1000020839.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 300
REMARK 210 PH : 4.0
REMARK 210 IONIC STRENGTH : NO SALT
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2 MM POLYPHEMUSIN I
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRVIEW 5.0.3
REMARK 210 METHOD USED : DISTANCE GEOMETRY WITH SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 17
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
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 2 136.63 62.92
REMARK 500 1 TRP A 3 93.07 39.67
REMARK 500 1 CYS A 4 133.69 60.73
REMARK 500 1 ARG A 6 105.72 57.86
REMARK 500 1 TYR A 9 44.06 -98.79
REMARK 500 1 ARG A 15 79.02 -175.34
REMARK 500 2 CYS A 4 141.26 -176.89
REMARK 500 2 PHE A 5 -167.58 43.29
REMARK 500 2 TYR A 9 47.88 -88.74
REMARK 500 2 LYS A 16 130.30 177.83
REMARK 500 3 ARG A 2 148.46 -178.15
REMARK 500 3 TRP A 3 85.15 43.89
REMARK 500 3 CYS A 4 141.22 -171.86
REMARK 500 3 PHE A 5 18.27 55.51
REMARK 500 3 ARG A 6 102.14 -177.79
REMARK 500 3 TYR A 9 43.33 -90.39
REMARK 500 3 TYR A 14 -160.97 -128.71
REMARK 500 3 LYS A 16 133.91 -170.60
REMARK 500 4 TRP A 3 118.82 53.59
REMARK 500 5 ARG A 2 111.61 -173.17
REMARK 500 5 PHE A 5 -164.11 56.66
REMARK 500 5 ARG A 6 103.93 -48.87
REMARK 500 6 TRP A 3 115.01 59.34
REMARK 500 6 CYS A 4 113.36 56.79
REMARK 500 6 PHE A 5 -69.14 -92.93
REMARK 500 6 ARG A 6 81.97 62.56
REMARK 500 6 TYR A 9 49.49 -94.24
REMARK 500 6 LYS A 16 128.56 170.75
REMARK 500 7 ARG A 2 144.38 -172.92
REMARK 500 7 TRP A 3 87.86 57.14
REMARK 500 7 CYS A 4 134.44 178.71
REMARK 500 7 TYR A 9 52.14 -90.88
REMARK 500 8 TRP A 3 84.78 38.41
REMARK 500 8 PHE A 5 171.36 71.21
REMARK 500 8 ARG A 6 -37.70 -154.09
REMARK 500 8 TYR A 9 52.01 -101.40
REMARK 500 8 CYS A 17 142.78 178.23
REMARK 500 9 TRP A 3 79.56 -58.95
REMARK 500 9 TYR A 9 45.63 -101.57
REMARK 500 9 ARG A 15 145.95 -178.50
REMARK 500 9 LYS A 16 122.17 -176.44
REMARK 500 10 TRP A 3 123.80 63.26
REMARK 500 10 CYS A 4 138.66 66.77
REMARK 500 10 PHE A 5 -150.22 -113.73
REMARK 500 10 ARG A 6 101.02 -176.98
REMARK 500 10 TYR A 9 43.96 -97.68
REMARK 500 10 ARG A 15 76.07 -150.99
REMARK 500 10 CYS A 17 149.57 178.68
REMARK 500 11 TRP A 3 82.71 40.94
REMARK 500 11 TYR A 9 40.70 -96.55
REMARK 500
REMARK 500 THIS ENTRY HAS 73 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 1 0.31 SIDE CHAIN
REMARK 500 1 ARG A 2 0.21 SIDE CHAIN
REMARK 500 1 ARG A 6 0.30 SIDE CHAIN
REMARK 500 1 ARG A 10 0.16 SIDE CHAIN
REMARK 500 1 ARG A 15 0.25 SIDE CHAIN
REMARK 500 1 ARG A 18 0.24 SIDE CHAIN
REMARK 500 2 ARG A 1 0.29 SIDE CHAIN
REMARK 500 2 ARG A 2 0.28 SIDE CHAIN
REMARK 500 2 ARG A 6 0.29 SIDE CHAIN
REMARK 500 2 ARG A 10 0.20 SIDE CHAIN
REMARK 500 2 ARG A 15 0.21 SIDE CHAIN
REMARK 500 2 ARG A 18 0.29 SIDE CHAIN
REMARK 500 3 ARG A 1 0.31 SIDE CHAIN
REMARK 500 3 ARG A 2 0.24 SIDE CHAIN
REMARK 500 3 ARG A 6 0.30 SIDE CHAIN
REMARK 500 3 ARG A 10 0.19 SIDE CHAIN
REMARK 500 3 ARG A 15 0.16 SIDE CHAIN
REMARK 500 3 ARG A 18 0.21 SIDE CHAIN
REMARK 500 4 ARG A 1 0.31 SIDE CHAIN
REMARK 500 4 ARG A 2 0.14 SIDE CHAIN
REMARK 500 4 ARG A 6 0.29 SIDE CHAIN
REMARK 500 4 ARG A 10 0.25 SIDE CHAIN
REMARK 500 4 ARG A 15 0.25 SIDE CHAIN
REMARK 500 4 ARG A 18 0.17 SIDE CHAIN
REMARK 500 5 ARG A 1 0.28 SIDE CHAIN
REMARK 500 5 ARG A 2 0.30 SIDE CHAIN
REMARK 500 5 ARG A 10 0.21 SIDE CHAIN
REMARK 500 5 ARG A 15 0.21 SIDE CHAIN
REMARK 500 5 ARG A 18 0.12 SIDE CHAIN
REMARK 500 6 ARG A 1 0.24 SIDE CHAIN
REMARK 500 6 ARG A 2 0.26 SIDE CHAIN
REMARK 500 6 ARG A 6 0.27 SIDE CHAIN
REMARK 500 6 ARG A 10 0.25 SIDE CHAIN
REMARK 500 6 ARG A 15 0.25 SIDE CHAIN
REMARK 500 6 ARG A 18 0.11 SIDE CHAIN
REMARK 500 7 ARG A 1 0.32 SIDE CHAIN
REMARK 500 7 ARG A 2 0.29 SIDE CHAIN
REMARK 500 7 ARG A 6 0.15 SIDE CHAIN
REMARK 500 7 ARG A 10 0.17 SIDE CHAIN
REMARK 500 7 ARG A 15 0.27 SIDE CHAIN
REMARK 500 7 ARG A 18 0.31 SIDE CHAIN
REMARK 500 8 ARG A 1 0.23 SIDE CHAIN
REMARK 500 8 ARG A 2 0.31 SIDE CHAIN
REMARK 500 8 ARG A 6 0.09 SIDE CHAIN
REMARK 500 8 ARG A 10 0.21 SIDE CHAIN
REMARK 500 8 ARG A 15 0.32 SIDE CHAIN
REMARK 500 8 ARG A 18 0.31 SIDE CHAIN
REMARK 500 9 ARG A 1 0.32 SIDE CHAIN
REMARK 500 9 ARG A 2 0.25 SIDE CHAIN
REMARK 500 9 ARG A 6 0.32 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 100 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 19
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 AT THE TIME OF PROCESSING, NO REFERENCE
REMARK 999 SEQUENCE WAS PRESENT IN THE SEQUENCE
REMARK 999 DATABASE FOR THIS SPECIES, TACHYPLEUS POLYPHEMUS
REMARK 999 (AMERICAN HORESHOE CRAB).
DBREF 1RKK A 1 19 PDB 1RKK 1RKK 1 19
SEQRES 1 A 19 ARG ARG TRP CYS PHE ARG VAL CYS TYR ARG GLY PHE CYS
SEQRES 2 A 19 TYR ARG LYS CYS ARG NH2
HET NH2 A 19 3
HETNAM NH2 AMINO GROUP
FORMUL 1 NH2 H2 N
SHEET 1 A 2 VAL A 7 CYS A 8 0
SHEET 2 A 2 CYS A 13 TYR A 14 -1 O TYR A 14 N VAL A 7
SSBOND 1 CYS A 4 CYS A 17 1555 1555 2.02
SSBOND 2 CYS A 8 CYS A 13 1555 1555 2.02
LINK C ARG A 18 N NH2 A 19 1555 1555 1.31
SITE 1 AC1 1 ARG A 18
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 - 24 20 Bytes