Header list of 1lfc.pdb file
Complete list - 23 20 Bytes
HEADER ANTIMICROBIAL PEPTIDE 24-JUN-98 1LFC
TITLE BOVINE LACTOFERRICIN (LFCINB), NMR, 20 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: LACTOFERRICIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 17 - 41 OF INTACT LACTOFERRIN;
COMPND 5 SYNONYM: LACTOTRANSFERRIN;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS;
SOURCE 3 ORGANISM_COMMON: CATTLE;
SOURCE 4 ORGANISM_TAXID: 9913
KEYWDS ANTIMICROBIAL PEPTIDE, PROTEOLYTIC FRAGMENT, IRON TRANSPORT
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR P.M.HWANG,N.ZHOU,X.SHAN,C.H.ARROWSMITH,H.J.VOGEL
REVDAT 4 23-FEB-22 1LFC 1 REMARK
REVDAT 3 24-FEB-09 1LFC 1 VERSN
REVDAT 2 18-NOV-98 1LFC 1 COMPND REMARK TITLE DBREF
REVDAT 2 2 1 KEYWDS
REVDAT 1 04-NOV-98 1LFC 0
JRNL AUTH P.M.HWANG,N.ZHOU,X.SHAN,C.H.ARROWSMITH,H.J.VOGEL
JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF LACTOFERRICIN B, AN
JRNL TITL 2 ANTIMICROBIAL PEPTIDE DERIVED FROM BOVINE LACTOFERRIN.
JRNL REF BIOCHEMISTRY V. 37 4288 1998
JRNL REFN ISSN 0006-2960
JRNL PMID 9521752
JRNL DOI 10.1021/BI972323M
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1LFC COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000174694.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 4.5
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : WATER
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY; TOCSY; NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX500
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE WAS DETERMINED USING CONVENTIONAL 2D NMR
REMARK 210 METHODS.
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 ARG A 9 O SER A 17 1.56
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 CYS A 3 -158.17 -66.36
REMARK 500 1 ARG A 4 -31.80 -153.09
REMARK 500 1 TRP A 8 104.86 -51.01
REMARK 500 1 LYS A 11 -154.74 -159.10
REMARK 500 1 LYS A 12 -164.71 -52.59
REMARK 500 1 ALA A 15 98.31 -162.45
REMARK 500 1 ARG A 23 54.09 -106.73
REMARK 500 2 CYS A 3 -158.03 -163.21
REMARK 500 2 ARG A 4 -32.03 -153.12
REMARK 500 2 ARG A 5 89.85 -151.22
REMARK 500 2 TRP A 6 98.45 -67.67
REMARK 500 2 TRP A 8 102.79 -45.26
REMARK 500 2 LYS A 11 -156.67 -159.81
REMARK 500 2 LYS A 12 -166.64 -54.28
REMARK 500 2 ARG A 23 53.86 -108.03
REMARK 500 3 CYS A 3 -157.77 -95.93
REMARK 500 3 ARG A 4 -32.09 -154.61
REMARK 500 3 TRP A 8 103.67 -52.00
REMARK 500 3 LYS A 12 -165.78 -69.43
REMARK 500 3 ALA A 24 76.43 -175.27
REMARK 500 4 CYS A 3 -158.13 -122.72
REMARK 500 4 ARG A 4 -32.74 -146.89
REMARK 500 4 TRP A 8 103.68 -48.84
REMARK 500 4 LYS A 11 -155.55 -158.00
REMARK 500 4 LYS A 12 -164.72 -53.12
REMARK 500 4 ALA A 15 100.96 -164.01
REMARK 500 4 ARG A 22 113.44 -162.86
REMARK 500 4 ARG A 23 55.07 -95.09
REMARK 500 5 CYS A 3 -161.12 -72.50
REMARK 500 5 ARG A 4 -33.42 -143.23
REMARK 500 5 ARG A 5 75.83 -117.30
REMARK 500 5 TRP A 8 104.42 -41.75
REMARK 500 5 LYS A 11 -155.12 -158.77
REMARK 500 5 LYS A 12 -164.62 -53.02
REMARK 500 5 ALA A 15 101.14 -163.62
REMARK 500 5 THR A 19 -153.39 -112.60
REMARK 500 5 ARG A 22 89.15 -162.82
REMARK 500 6 CYS A 3 -158.62 -134.66
REMARK 500 6 ARG A 4 -34.65 -149.95
REMARK 500 6 LYS A 11 -153.92 -162.90
REMARK 500 6 LYS A 12 -141.58 -56.00
REMARK 500 6 LEU A 13 174.46 -41.31
REMARK 500 6 ALA A 15 106.62 -51.47
REMARK 500 6 ARG A 23 54.27 -108.20
REMARK 500 7 LYS A 2 102.94 -42.86
REMARK 500 7 CYS A 3 -161.48 -56.93
REMARK 500 7 ARG A 4 -30.31 -152.89
REMARK 500 7 TRP A 6 99.26 -66.17
REMARK 500 7 TRP A 8 102.60 -48.07
REMARK 500 7 LYS A 11 -155.77 -157.41
REMARK 500
REMARK 500 THIS ENTRY HAS 151 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 4 0.29 SIDE CHAIN
REMARK 500 1 ARG A 5 0.23 SIDE CHAIN
REMARK 500 1 ARG A 9 0.31 SIDE CHAIN
REMARK 500 1 ARG A 22 0.31 SIDE CHAIN
REMARK 500 1 ARG A 23 0.27 SIDE CHAIN
REMARK 500 2 ARG A 4 0.30 SIDE CHAIN
REMARK 500 2 ARG A 5 0.08 SIDE CHAIN
REMARK 500 2 ARG A 9 0.27 SIDE CHAIN
REMARK 500 2 ARG A 22 0.31 SIDE CHAIN
REMARK 500 2 ARG A 23 0.32 SIDE CHAIN
REMARK 500 3 ARG A 5 0.20 SIDE CHAIN
REMARK 500 3 ARG A 9 0.09 SIDE CHAIN
REMARK 500 3 ARG A 22 0.15 SIDE CHAIN
REMARK 500 3 ARG A 23 0.30 SIDE CHAIN
REMARK 500 4 ARG A 4 0.09 SIDE CHAIN
REMARK 500 4 ARG A 5 0.26 SIDE CHAIN
REMARK 500 4 ARG A 9 0.17 SIDE CHAIN
REMARK 500 4 ARG A 22 0.30 SIDE CHAIN
REMARK 500 4 ARG A 23 0.14 SIDE CHAIN
REMARK 500 5 ARG A 4 0.32 SIDE CHAIN
REMARK 500 5 ARG A 5 0.20 SIDE CHAIN
REMARK 500 5 ARG A 9 0.31 SIDE CHAIN
REMARK 500 5 ARG A 22 0.27 SIDE CHAIN
REMARK 500 5 ARG A 23 0.28 SIDE CHAIN
REMARK 500 6 ARG A 4 0.28 SIDE CHAIN
REMARK 500 6 ARG A 5 0.16 SIDE CHAIN
REMARK 500 6 ARG A 9 0.32 SIDE CHAIN
REMARK 500 6 ARG A 22 0.24 SIDE CHAIN
REMARK 500 6 ARG A 23 0.09 SIDE CHAIN
REMARK 500 7 ARG A 4 0.24 SIDE CHAIN
REMARK 500 7 ARG A 5 0.14 SIDE CHAIN
REMARK 500 7 ARG A 9 0.10 SIDE CHAIN
REMARK 500 7 ARG A 22 0.08 SIDE CHAIN
REMARK 500 7 ARG A 23 0.31 SIDE CHAIN
REMARK 500 8 ARG A 4 0.22 SIDE CHAIN
REMARK 500 8 ARG A 5 0.20 SIDE CHAIN
REMARK 500 8 ARG A 9 0.20 SIDE CHAIN
REMARK 500 8 ARG A 22 0.25 SIDE CHAIN
REMARK 500 8 ARG A 23 0.31 SIDE CHAIN
REMARK 500 9 ARG A 4 0.32 SIDE CHAIN
REMARK 500 9 ARG A 5 0.23 SIDE CHAIN
REMARK 500 9 ARG A 9 0.31 SIDE CHAIN
REMARK 500 9 ARG A 22 0.27 SIDE CHAIN
REMARK 500 9 ARG A 23 0.31 SIDE CHAIN
REMARK 500 10 ARG A 4 0.31 SIDE CHAIN
REMARK 500 10 ARG A 5 0.27 SIDE CHAIN
REMARK 500 10 ARG A 9 0.27 SIDE CHAIN
REMARK 500 10 ARG A 22 0.26 SIDE CHAIN
REMARK 500 10 ARG A 23 0.20 SIDE CHAIN
REMARK 500 11 ARG A 4 0.26 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 97 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1LFC A 1 25 UNP P24627 TRFL_BOVIN 36 60
SEQRES 1 A 25 PHE LYS CYS ARG ARG TRP GLN TRP ARG MET LYS LYS LEU
SEQRES 2 A 25 GLY ALA PRO SER ILE THR CYS VAL ARG ARG ALA PHE
SHEET 1 A 2 GLN A 7 ARG A 9 0
SHEET 2 A 2 SER A 17 THR A 19 -1 N THR A 19 O GLN A 7
SSBOND 1 CYS A 3 CYS A 20 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 - 23 20 Bytes