Header list of 1qx9.pdb file
Complete list - 27 20 Bytes
HEADER ANTIMICROBIAL PROTEIN 04-SEP-03 1QX9
TITLE STRUCTURE OF A CYCLIC INDOLICIDIN PEPTIDE DERIVATIVE WITH HIGHER
TITLE 2 CHARGE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: INDOLICIDIN DERIVATIVE;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: CYCLOCP-11;
COMPND 5 ENGINEERED: YES;
COMPND 6 MUTATION: YES;
COMPND 7 OTHER_DETAILS: CYSTEINES ARE DISULFIDE-BONDED
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE SEQUENCE OCCURS NATURALLY IN BOS TAURUS (BOVINE)
SOURCE 4 NEUTROPHILS. THE SEQUENCE IS AMIDATED AT THE C-TERMINUS
KEYWDS CYCLIC CATIONIC ANTIMICROBIAL PEPTIDE, BETA TURN, ANTIMICROBIAL
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR A.ROZEK,J.P.POWERS,C.L.FRIEDRICH,R.E.HANCOCK
REVDAT 3 27-OCT-21 1QX9 1 REMARK SEQADV LINK
REVDAT 2 24-FEB-09 1QX9 1 VERSN
REVDAT 1 30-DEC-03 1QX9 0
JRNL AUTH A.ROZEK,J.P.POWERS,C.L.FRIEDRICH,R.E.HANCOCK
JRNL TITL STRUCTURE-BASED DESIGN OF AN INDOLICIDIN PEPTIDE ANALOGUE
JRNL TITL 2 WITH INCREASED PROTEASE STABILITY
JRNL REF BIOCHEMISTRY V. 42 14130 2003
JRNL REFN ISSN 0006-2960
JRNL PMID 14640680
JRNL DOI 10.1021/BI035643G
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH A.ROZEK,C.L.FRIEDRICH,R.E.W.HANCOCK
REMARK 1 TITL STRUCTURE OF THE BOVINE ANTIMICROBIAL PEPTIDE INDOLICIDIN
REMARK 1 TITL 2 BOUND TO DODECYLPHOSPHOCHOLINE AND SODIUM DODECYL SULFATE
REMARK 1 TITL 3 MICELLES
REMARK 1 REF BIOCHEMISTRY V. 39 15765 2000
REMARK 1 REFN ISSN 0006-2960
REMARK 1 DOI 10.1021/BI000714M
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON 157 (NON -REDUNDANT) NOE-DERIVED
REMARK 3 DISTANCE
REMARK 3 RESTRAINTS, 65 INTRARESIDUE AND 92 INTER-RESIDUE
REMARK 3 RESTRAINTS. STRUCTURES WERE GENERATED USING DGII (ACCELRYS) AND
REMARK 3 THEN
REMARK 3 REFINED USING XPLOR.
REMARK 4
REMARK 4 1QX9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-SEP-03.
REMARK 100 THE DEPOSITION ID IS D_1000020179.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310
REMARK 210 PH : 4.6
REMARK 210 IONIC STRENGTH : 200MM DPC
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM CYCLOCP-11
REMARK 210 DODECYLPHOSPHOCHOLINE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
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 : NMRPIPE YEAR 2002, NMRVIEW
REMARK 210 4.0.3., DGII 97.2
REMARK 210 METHOD USED : DISTANCE GEOMETRY AND SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES
REMARK 210 WITH THE LOWEST 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: 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 TRP A 6 100.14 61.35
REMARK 500 1 ARG A 12 -111.59 177.06
REMARK 500 1 ARG A 13 62.62 76.32
REMARK 500 1 CYS A 14 -133.24 -106.75
REMARK 500 2 TRP A 6 93.49 59.44
REMARK 500 2 ARG A 12 -168.50 37.93
REMARK 500 2 ARG A 13 73.58 148.07
REMARK 500 2 CYS A 14 -137.14 -99.18
REMARK 500 3 TRP A 6 95.86 65.09
REMARK 500 3 ARG A 12 158.44 173.67
REMARK 500 3 ARG A 13 70.50 162.12
REMARK 500 3 CYS A 14 -134.12 -111.55
REMARK 500 4 TRP A 6 98.46 65.75
REMARK 500 4 ARG A 13 69.83 162.90
REMARK 500 4 CYS A 14 -134.71 -116.55
REMARK 500 5 TRP A 6 94.77 67.59
REMARK 500 5 ARG A 12 167.75 172.29
REMARK 500 5 ARG A 13 70.77 161.71
REMARK 500 5 CYS A 14 -134.34 -110.20
REMARK 500 6 LEU A 3 105.27 -42.19
REMARK 500 6 LYS A 4 29.52 -140.43
REMARK 500 6 TRP A 6 98.38 66.03
REMARK 500 6 ARG A 12 -131.09 -179.08
REMARK 500 6 ARG A 13 63.66 78.61
REMARK 500 6 CYS A 14 -129.61 -108.92
REMARK 500 7 TRP A 6 97.32 63.93
REMARK 500 7 ARG A 12 -140.57 -178.91
REMARK 500 7 ARG A 13 64.03 79.43
REMARK 500 7 CYS A 14 -132.05 -99.73
REMARK 500 8 TRP A 6 100.78 60.74
REMARK 500 8 ARG A 12 -174.44 -170.33
REMARK 500 8 ARG A 13 71.07 161.79
REMARK 500 8 CYS A 14 -132.71 -99.93
REMARK 500 9 LEU A 3 -127.91 -57.03
REMARK 500 9 LYS A 4 22.77 82.32
REMARK 500 9 TRP A 6 102.87 66.03
REMARK 500 9 ARG A 12 -105.45 -179.51
REMARK 500 9 ARG A 13 62.50 77.63
REMARK 500 9 CYS A 14 -134.07 -120.07
REMARK 500 10 TRP A 6 92.77 63.61
REMARK 500 10 ARG A 13 70.01 163.82
REMARK 500 10 CYS A 14 -132.67 -111.28
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 12 0.31 SIDE CHAIN
REMARK 500 1 ARG A 13 0.30 SIDE CHAIN
REMARK 500 2 ARG A 12 0.20 SIDE CHAIN
REMARK 500 2 ARG A 13 0.32 SIDE CHAIN
REMARK 500 3 ARG A 12 0.32 SIDE CHAIN
REMARK 500 3 ARG A 13 0.31 SIDE CHAIN
REMARK 500 4 ARG A 12 0.27 SIDE CHAIN
REMARK 500 4 ARG A 13 0.22 SIDE CHAIN
REMARK 500 5 ARG A 12 0.30 SIDE CHAIN
REMARK 500 5 ARG A 13 0.29 SIDE CHAIN
REMARK 500 6 ARG A 12 0.30 SIDE CHAIN
REMARK 500 6 ARG A 13 0.31 SIDE CHAIN
REMARK 500 7 ARG A 12 0.15 SIDE CHAIN
REMARK 500 7 ARG A 13 0.31 SIDE CHAIN
REMARK 500 8 ARG A 12 0.32 SIDE CHAIN
REMARK 500 8 ARG A 13 0.30 SIDE CHAIN
REMARK 500 9 ARG A 12 0.22 SIDE CHAIN
REMARK 500 9 ARG A 13 0.17 SIDE CHAIN
REMARK 500 10 ARG A 12 0.29 SIDE CHAIN
REMARK 500 10 ARG A 13 0.32 SIDE CHAIN
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 16
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1G89 RELATED DB: PDB
REMARK 900 STRUCTURE OF THE BOVINE ANTIMICROBIAL PEPTIDE INDOLICIDIN BOUND TO
REMARK 900 DODECYLPHOSPHOCHOLINE MICELLES
REMARK 900 RELATED ID: 1G8C RELATED DB: PDB
REMARK 900 STRUCTURE OF THE BOVINE ANTIMICROBIAL PEPTIDE INDOLICIDIN BOUND TO
REMARK 900 SODIUM DODECYL SULFATE MICELLES
REMARK 900 RELATED ID: 1HR1 RELATED DB: PDB
REMARK 900 STRUCTURE OF AN INDOLICIDIN PEPTIDE DERIVATIVE WITH P-->A
REMARK 900 SUBSTITUTION
REMARK 900 RELATED ID: 1QXQ RELATED DB: PDB
DBREF 1QX9 A 1 14 UNP P33046 INDC_BOVIN 131 144
SEQADV 1QX9 CYS A 2 UNP P33046 LEU 132 ENGINEERED MUTATION
SEQADV 1QX9 LEU A 3 UNP P33046 PRO 133 ENGINEERED MUTATION
SEQADV 1QX9 LYS A 4 UNP P33046 TRP 134 ENGINEERED MUTATION
SEQADV 1QX9 CYS A 14 UNP P33046 GLY 144 ENGINEERED MUTATION
SEQADV 1QX9 LYS A 15 UNP P33046 INSERTION
SEQRES 1 A 16 ILE CYS LEU LYS LYS TRP PRO TRP TRP PRO TRP ARG ARG
SEQRES 2 A 16 CYS LYS NH2
HET NH2 A 16 3
HETNAM NH2 AMINO GROUP
FORMUL 1 NH2 H2 N
SSBOND 1 CYS A 2 CYS A 14 1555 1555 2.02
LINK C LYS A 15 N NH2 A 16 1555 1555 1.31
SITE 1 AC1 2 CYS A 14 LYS A 15
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 - 27 20 Bytes