Header list of 1y58.pdb file
Complete list - 2 20 Bytes
HEADER TRANSPORT PROTEIN 02-DEC-04 1Y58
TITLE THE STRUCTURE OF A LACTOFERRICINB DERIVATIVE BOUND TO MICELLES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: LACTOTRANSFERRIN;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: RESIDUES 4-14;
COMPND 5 SYNONYM: LACTOFERRIN, LACTOFERRICIN B, LFCIN B;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE IS DERIVED FROM RESIDUES 4-14 OF
SOURCE 4 LACTOFERRICINB (BOVINE).
KEYWDS MICELLE-BOUND, DISULFIDE-LINKED, AMIDATED C-TERMINUS, TRANSPORT
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR L.T.NGUYEN,D.J.SCHIBLI,H.J.VOGEL
REVDAT 4 02-MAR-22 1Y58 1 REMARK LINK
REVDAT 3 24-FEB-09 1Y58 1 VERSN
REVDAT 2 20-DEC-05 1Y58 1 JRNL
REVDAT 1 22-MAR-05 1Y58 0
JRNL AUTH L.T.NGUYEN,D.J.SCHIBLI,H.J.VOGEL
JRNL TITL STRUCTURAL STUDIES AND MODEL MEMBRANE INTERACTIONS OF TWO
JRNL TITL 2 PEPTIDES DERIVED FROM BOVINE LACTOFERRICIN
JRNL REF J.PEPT.SCI. V. 11 379 2005
JRNL REFN ISSN 1075-2617
JRNL PMID 15635665
JRNL DOI 10.1002/PSC.629
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NMRPIPE
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1Y58 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-DEC-04.
REMARK 100 THE DEPOSITION ID IS D_1000031131.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 310
REMARK 210 PH : 4.2
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM LFCINB4-14DISU WITH 120MM
REMARK 210 SDS, 90% H20, 10% D20
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 700 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
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 : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 1 CYS A 13 O - C - N ANGL. DEV. = -56.8 DEGREES
REMARK 500 2 CYS A 13 O - C - N ANGL. DEV. = -42.8 DEGREES
REMARK 500 3 CYS A 13 O - C - N ANGL. DEV. = -22.1 DEGREES
REMARK 500 4 CYS A 13 O - C - N ANGL. DEV. = -24.4 DEGREES
REMARK 500 5 CYS A 13 O - C - N ANGL. DEV. = -19.5 DEGREES
REMARK 500 6 CYS A 13 O - C - N ANGL. DEV. = -49.1 DEGREES
REMARK 500 7 CYS A 13 O - C - N ANGL. DEV. = -42.5 DEGREES
REMARK 500 8 CYS A 13 O - C - N ANGL. DEV. = -39.5 DEGREES
REMARK 500 9 CYS A 13 O - C - N ANGL. DEV. = -21.9 DEGREES
REMARK 500 10 CYS A 13 O - C - N ANGL. DEV. = -42.0 DEGREES
REMARK 500 11 CYS A 13 O - C - N ANGL. DEV. = -49.7 DEGREES
REMARK 500 12 CYS A 13 O - C - N ANGL. DEV. = -22.5 DEGREES
REMARK 500 13 CYS A 13 O - C - N ANGL. DEV. = -47.0 DEGREES
REMARK 500 14 CYS A 13 O - C - N ANGL. DEV. = -26.9 DEGREES
REMARK 500 15 CYS A 13 O - C - N ANGL. DEV. = -51.0 DEGREES
REMARK 500 16 CYS A 13 O - C - N ANGL. DEV. = -24.9 DEGREES
REMARK 500 17 CYS A 13 O - C - N ANGL. DEV. = -31.2 DEGREES
REMARK 500 18 CYS A 13 O - C - N ANGL. DEV. = -48.2 DEGREES
REMARK 500 19 CYS A 13 O - C - N ANGL. DEV. = -54.9 DEGREES
REMARK 500 20 CYS A 13 O - C - N ANGL. DEV. = -54.6 DEGREES
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 -61.11 -165.49
REMARK 500 1 ARG A 3 30.02 -175.29
REMARK 500 1 TRP A 4 -55.31 -175.10
REMARK 500 1 GLN A 5 47.20 -86.41
REMARK 500 2 ARG A 2 -62.71 -165.21
REMARK 500 2 ARG A 3 32.75 -175.03
REMARK 500 2 TRP A 4 -55.28 -174.62
REMARK 500 2 GLN A 5 46.64 -87.32
REMARK 500 3 ARG A 2 -59.00 -164.08
REMARK 500 3 ARG A 3 29.04 -175.37
REMARK 500 3 TRP A 4 -54.29 -175.08
REMARK 500 3 LYS A 9 62.09 -67.71
REMARK 500 4 ARG A 2 -65.80 -165.86
REMARK 500 4 ARG A 3 34.24 -175.02
REMARK 500 4 TRP A 4 -49.73 -174.84
REMARK 500 4 GLN A 5 45.63 -93.62
REMARK 500 5 ARG A 2 -63.81 -162.80
REMARK 500 5 ARG A 3 33.15 -175.35
REMARK 500 5 TRP A 4 -54.25 -173.72
REMARK 500 5 LYS A 9 66.80 -66.99
REMARK 500 6 ARG A 2 -62.23 -166.13
REMARK 500 6 ARG A 3 30.23 -175.39
REMARK 500 6 TRP A 4 -50.91 -173.49
REMARK 500 6 GLN A 5 39.26 -90.50
REMARK 500 7 ARG A 2 -60.92 -163.38
REMARK 500 7 ARG A 3 30.45 -175.44
REMARK 500 7 TRP A 4 -56.00 -175.19
REMARK 500 7 MET A 8 57.26 -93.03
REMARK 500 7 LYS A 9 67.62 -64.49
REMARK 500 8 ARG A 2 -62.72 -163.16
REMARK 500 8 ARG A 3 30.96 -175.66
REMARK 500 8 TRP A 4 -55.99 -175.27
REMARK 500 8 LYS A 9 63.63 -66.45
REMARK 500 9 ARG A 2 -65.08 -162.52
REMARK 500 9 ARG A 3 31.31 -175.64
REMARK 500 9 TRP A 4 -54.09 -174.48
REMARK 500 9 MET A 8 58.53 -91.76
REMARK 500 9 LYS A 9 60.40 -67.49
REMARK 500 10 ARG A 2 -62.46 -163.66
REMARK 500 10 ARG A 3 31.48 -174.98
REMARK 500 10 TRP A 4 -54.40 -174.68
REMARK 500 10 GLN A 5 49.17 -87.10
REMARK 500 10 LYS A 9 61.30 -68.95
REMARK 500 11 ARG A 2 -62.67 -164.48
REMARK 500 11 ARG A 3 30.69 -175.07
REMARK 500 11 TRP A 4 -54.38 -172.96
REMARK 500 11 GLN A 5 48.04 -87.74
REMARK 500 11 LYS A 9 62.53 -67.95
REMARK 500 12 ARG A 2 -62.28 -163.65
REMARK 500 12 ARG A 3 31.71 -174.74
REMARK 500
REMARK 500 THIS ENTRY HAS 90 RAMACHANDRAN OUTLIERS.
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 14
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1LFC RELATED DB: PDB
REMARK 900 NMR STRUCTURE OF THE FULL LACTOFERRICINB PEPTIDE
REMARK 900 RELATED ID: 1Y5C RELATED DB: PDB
REMARK 900 THE STRUCTURE OF A LACTOFERRICINB DERIVATIVE BOUND TO MICELLES
DBREF 1Y58 A 1 14 PDB 1Y58 1Y58 1 14
SEQRES 1 A 14 CYS ARG ARG TRP GLN TRP ARG MET LYS LYS LEU GLY CYS
SEQRES 2 A 14 NH2
HET NH2 A 14 3
HETNAM NH2 AMINO GROUP
FORMUL 1 NH2 H2 N
SSBOND 1 CYS A 1 CYS A 13 1555 1555 2.03
LINK C CYS A 13 N NH2 A 14 1555 1555 1.33
LINK O CYS A 13 N NH2 A 14 1555 1555 1.40
SITE 1 AC1 1 CYS A 13
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 - 2 20 Bytes