Header list of 1w9n.pdb file
Complete list - 2 20 Bytes
HEADER ANTIBIOTIC 14-OCT-04 1W9N
TITLE ISOLATION AND CHARACTERIZATION OF EPILANCIN 15X, A NOVEL ANTIBIOTIC
TITLE 2 FROM A CLINICAL STRAIN OF STAPHYLOCOCCUS EPIDERMIDIS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: EPILANCIN 15X;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS EPIDERMIDIS;
SOURCE 3 ORGANISM_TAXID: 1282;
SOURCE 4 STRAIN: 15X150
KEYWDS ANTIBIOTIC, TYPE A LANTIBIOTIC, LANTHIONINE, ANTIBACTERIAL, THIOESTER
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR M.EKKELENKAMP,M.G.M.HANSSEN,S.-T.D.HSU,A.DE JONG,D.MILATOVIC,
AUTHOR 2 J.VERHOEF,N.A.J.VAN NULAND
REVDAT 6 02-MAY-18 1W9N 1 JRNL REMARK
REVDAT 5 13-JUL-11 1W9N 1 VERSN
REVDAT 4 24-FEB-09 1W9N 1 VERSN
REVDAT 3 03-APR-07 1W9N 1 HETATM
REVDAT 2 21-APR-05 1W9N 1 LINK
REVDAT 1 01-APR-05 1W9N 0
JRNL AUTH M.B.EKKELENKAMP,M.HANSSEN,S.T.DANNY HSU,A.DE JONG,
JRNL AUTH 2 D.MILATOVIC,J.VERHOEF,N.A.VAN NULAND
JRNL TITL ISOLATION AND STRUCTURAL CHARACTERIZATION OF EPILANCIN 15X,
JRNL TITL 2 A NOVEL LANTIBIOTIC FROM A CLINICAL STRAIN OF STAPHYLOCOCCUS
JRNL TITL 3 EPIDERMIDIS.
JRNL REF FEBS LETT. V. 579 1917 2005
JRNL REFN ISSN 0014-5793
JRNL PMID 15792796
JRNL DOI 10.1016/J.FEBSLET.2005.01.083
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH S.-T.D.HSU,E.BREUKINK,E.TISCHENKO,M.A.LUTTERS,B.DE KRUIJFF,
REMARK 1 AUTH 2 R.KAPTEIN,A.M.J.J.BONVIN,N.A.J.VAN NULAND
REMARK 1 TITL THE NISIN-LIPID II COMPLEX REVEALS A PYROPHOSPHATE CAGE THAT
REMARK 1 TITL 2 PROVIDES A BLUEPRINT FOR NOVEL ANTIBIOTICS
REMARK 1 REF NAT.STRUCT.MOL.BIOL. V. 11 963 2004
REMARK 1 REFN ISSN 1545-9993
REMARK 1 PMID 15361862
REMARK 1 DOI 10.1038/NSMB830
REMARK 1 REFERENCE 2
REMARK 1 AUTH S.-T.D.HSU,E.BREUKINK,B.DE KRUIJFF,R.KAPTEIN,A.M.J.J.BONVIN,
REMARK 1 AUTH 2 N.A.J.VAN NULAND
REMARK 1 TITL MAPPING THE TARGETED MEMBRANE PORE FORMATION MECHANISM BY
REMARK 1 TITL 2 SOLUTION NMR: THE NISIN Z AND LIPID II INTERACTION IN SDS
REMARK 1 TITL 3 MICELLES
REMARK 1 REF BIOCHEMISTRY V. 41 7670 2002
REMARK 1 REFN ISSN 0006-2960
REMARK 1 PMID 12056898
REMARK 1 DOI 10.1021/BI025679T
REMARK 1 REFERENCE 3
REMARK 1 AUTH S.-T.D.HSU,E.BREUKINK,G.BIERBAUM,H.-G.SAHL,B.DE KRUIJFF,
REMARK 1 AUTH 2 R.KAPTEIN,A.M.J.J.BONVIN,N.A.J.VAN NULAND
REMARK 1 TITL NMR STUDY OF MERSACIDIN AND LIPID II INTERACTION IN
REMARK 1 TITL 2 DODECYLPHOSPHOCHOLINE MICELLES. CONFORMATIONAL CHANGES ARE A
REMARK 1 TITL 3 KEY TO ANTIMICROBIAL ACTIVITY
REMARK 1 REF J.BIOL.CHEM. V. 278 13110 2003
REMARK 1 REFN ISSN 0021-9258
REMARK 1 PMID 12562773
REMARK 1 DOI 10.1074/JBC.M211144200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1
REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS, GROSSE-
REMARK 3 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, RICE,
REMARK 3 SIMONSON,WARREN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1W9N COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 14-OCT-04.
REMARK 100 THE DEPOSITION ID IS D_1290021321.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283.0; 283.0
REMARK 210 PH : NULL; NULL
REMARK 210 IONIC STRENGTH : NULL; NULL
REMARK 210 PRESSURE : 1.0 ATM; 1.0 ATM
REMARK 210 SAMPLE CONTENTS : 10%WATER/90%D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; 1H-13C HSQC; 1H
REMARK 210 -13C HMBC
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE; DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRVIEW
REMARK 210 METHOD USED : ARIA
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST TOTAL ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NONE
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 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC
REMARK 350 SOFTWARE USED: PQS
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 400
REMARK 400 COMPOUND
REMARK 400 EPILANCIN 15X IS A LINEAR TYPE A LANTIBIOTIC. THE LANTIBIOTICS
REMARK 400 ARE CHARACTERIZED BY LANTHIONINE AND/OR METHYLLANTHIONINE
REMARK 400 NONPROTEINOGENIC AMINO ACIDS.
REMARK 400 HERE, EPILANCIN 15X IS REPRESENTED BY THE SEQUENCE (SEQRES)
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: EPILANCIN 15X
REMARK 400 CHAIN: A
REMARK 400 COMPONENT_1: PEPTIDE LIKE SEQUENCE RESIDUES 1 TO 31
REMARK 400 DESCRIPTION: EPILANCIN 15X IS A TRICYCLIC PEPTIDE. THIOETHER BONDS
REMARK 400 WITH CYSTEINE RESULT IN THREE RINGS ALONG THE PEPTIDE
REMARK 400 CHAIN.
REMARK 400 CROSSLINK 12-16 LANTHIONINE (DAL-CYS)
REMARK 400 CROSSLINK 20-23 BETA-METHYLLANTHIONINE (DBB-CYS)
REMARK 400 CROSSLINK 22-25 BETA-METHYLLANTHIONINE (DBB-CYS)
REMARK 400
REMARK 400 THE EPILANCIN 15X IS POLYPEPTIDE, A MEMBER OF LANTIBIOTIC CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: EPILANCIN 15X
REMARK 400 CHAIN: A
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 DESCRIPTION: Epilancin 15X is a tricyclic peptide. thioether
REMARK 400 bonds with cysteine result in three rings along the
REMARK 400 peptide chain. Post Translational maturation of
REMARK 400 lantibiotics involves the enzymic conversion of Thr
REMARK 400 and Ser into dehydrated amino acids and the
REMARK 400 formation of thioether bonds with cysteine. This is
REMARK 400 followed by membrane translocation and cleavage of
REMARK 400 the modified precursor.
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 VAL A 5 116.25 66.27
REMARK 500 1 ALA A 11 170.53 67.96
REMARK 500 1 CYS A 23 -63.09 -92.24
REMARK 500 1 HIS A 26 45.54 -140.70
REMARK 500 2 ALA A 11 99.58 -169.42
REMARK 500 2 LYS A 14 149.58 73.64
REMARK 500 2 LEU A 15 -61.59 75.84
REMARK 500 2 DBB A 20 31.27 -73.89
REMARK 500 2 HIS A 26 93.61 66.16
REMARK 500 3 ALA A 2 -87.47 65.13
REMARK 500 3 LYS A 13 -81.89 61.07
REMARK 500 3 LYS A 14 -56.69 -141.76
REMARK 500 3 CYS A 23 -68.85 -98.56
REMARK 500 4 LYS A 6 34.50 -90.66
REMARK 500 4 DAL A 12 63.33 171.21
REMARK 500 4 LYS A 14 125.91 -173.30
REMARK 500 4 CYS A 16 41.16 -102.00
REMARK 500 4 CYS A 23 -60.88 -106.23
REMARK 500 5 ALA A 11 -165.91 62.68
REMARK 500 5 DAL A 12 74.39 166.42
REMARK 500 5 LEU A 15 76.45 59.68
REMARK 500 5 DBB A 20 45.68 -77.46
REMARK 500 6 LYS A 14 74.87 -161.83
REMARK 500 6 DBB A 20 55.23 132.24
REMARK 500 7 ALA A 11 176.28 63.10
REMARK 500 7 LYS A 13 -58.60 67.71
REMARK 500 7 LYS A 14 -67.19 -130.78
REMARK 500 7 CYS A 16 78.16 45.94
REMARK 500 7 DBB A 20 11.42 142.70
REMARK 500 8 DAL A 12 47.36 139.69
REMARK 500 8 LEU A 15 73.77 -103.48
REMARK 500 8 DBB A 20 38.07 -78.53
REMARK 500 8 LYS A 30 -37.25 74.04
REMARK 500 9 ALA A 2 90.22 62.93
REMARK 500 9 DAL A 12 47.29 178.93
REMARK 500 9 LYS A 13 -50.92 -132.11
REMARK 500 9 HIS A 26 74.00 61.35
REMARK 500 9 PHE A 27 155.81 72.11
REMARK 500 10 DAL A 12 71.22 169.58
REMARK 500 10 CYS A 25 80.10 49.05
REMARK 500 10 HIS A 26 81.77 -155.69
REMARK 500 11 LYS A 6 -174.19 63.28
REMARK 500 11 LYS A 30 -53.57 -120.66
REMARK 500 12 LYS A 10 114.13 64.94
REMARK 500 12 LYS A 13 -75.38 -122.42
REMARK 500 12 LEU A 21 104.59 -58.51
REMARK 500 13 ALA A 2 42.56 -84.17
REMARK 500 13 LYS A 6 81.96 174.58
REMARK 500 13 DAL A 12 -149.86 177.48
REMARK 500 13 LYS A 13 -74.58 169.43
REMARK 500
REMARK 500 THIS ENTRY HAS 80 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1AJ1 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE LANTIBIOTIC ACTAGARDINE
REMARK 900 RELATED ID: 1MQX RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF TYPE B LANTIBIOTICS MERSACIDIN IN MEOH/H2O
REMARK 900 MIXTURE
REMARK 900 RELATED ID: 1MQY RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF TYPE B LANTIBIOTICS MERSACIDIN IN DPC MICELLES
REMARK 900 RELATED ID: 1MQZ RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF TYPE B LANTIBIOTICS MERSACIDIN BOUND TO LIPID
REMARK 900 II IN DPC MICELLES
REMARK 900 RELATED ID: 1QOW RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE TUPE B LANTIBIOTIC MERSACIDIN
REMARK 900 RELATED ID: 1WCO RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF NISIN AND LIPID II COMPLEX
REMARK 900 RELATED ID: 2DDE RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE LANTIBIOTIC CINNAMYCIN COMPLEXED WITH
REMARK 900 LYSOPHOSPHATIDYLETHANOLAMINE
REMARK 900 RELATED ID: 2KTN RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF LCH-ALPHA PEPTIDE FROM TWO-COMPONENT
REMARK 900 LANTIBIOTIC SYSTEM LICHENICIDIN VK21 A1
REMARK 900 RELATED ID: 2KTO RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF LCH-BETA PEPTIDE FROM TWO-COMPONENT
REMARK 900 LANTIBIOTIC LICHENICIDIN VK21 A2
DBREF 1W9N A 1 31 UNP P86047 LAN15_STAEP 1 31
SEQRES 1 A 31 2OP ALA DHA ILE VAL LYS DBU DBU ILE LYS ALA DAL LYS
SEQRES 2 A 31 LYS LEU CYS ARG GLY PHE DBB LEU DBB CYS GLY CYS HIS
SEQRES 3 A 31 PHE DBU GLY LYS LYS
MODRES 1W9N DHA A 3 SER 2-AMINO-ACRYLIC ACID
MODRES 1W9N DBU A 7 THR (2Z)-2-AMINOBUT-2-ENOIC ACID
MODRES 1W9N DBU A 8 THR (2Z)-2-AMINOBUT-2-ENOIC ACID
MODRES 1W9N DBU A 28 THR (2Z)-2-AMINOBUT-2-ENOIC ACID
HET 2OP A 1 10
HET DHA A 3 8
HET DBU A 7 11
HET DBU A 8 11
HET DAL A 12 9
HET DBB A 20 12
HET DBB A 22 12
HET DBU A 28 11
HETNAM 2OP (2S)-2-HYDROXYPROPANOIC ACID
HETNAM DHA 2-AMINO-ACRYLIC ACID
HETNAM DBU (2Z)-2-AMINOBUT-2-ENOIC ACID
HETNAM DAL D-ALANINE
HETNAM DBB D-ALPHA-AMINOBUTYRIC ACID
HETSYN DHA 2,3-DIDEHYDROALANINE
HETSYN DBU Z-DEHYDROBUTYRINE
FORMUL 1 2OP C3 H6 O3
FORMUL 1 DHA C3 H5 N O2
FORMUL 1 DBU 3(C4 H7 N O2)
FORMUL 1 DAL C3 H7 N O2
FORMUL 1 DBB 2(C4 H9 N O2)
LINK C 2OP A 1 N ALA A 2 1555 1555 1.32
LINK C ALA A 2 N DHA A 3 1555 1555 1.33
LINK C DHA A 3 N ILE A 4 1555 1555 1.32
LINK C LYS A 6 N DBU A 7 1555 1555 1.33
LINK C DBU A 7 N DBU A 8 1555 1555 1.33
LINK C DBU A 8 N ILE A 9 1555 1555 1.33
LINK C ALA A 11 N DAL A 12 1555 1555 1.32
LINK CB DAL A 12 SG CYS A 16 1555 1555 1.80
LINK C DAL A 12 N LYS A 13 1555 1555 1.33
LINK C PHE A 19 N DBB A 20 1555 1555 1.32
LINK CB DBB A 20 SG CYS A 23 1555 1555 1.82
LINK C DBB A 20 N LEU A 21 1555 1555 1.33
LINK C LEU A 21 N DBB A 22 1555 1555 1.33
LINK CB DBB A 22 SG CYS A 25 1555 1555 1.82
LINK C DBB A 22 N CYS A 23 1555 1555 1.31
LINK C PHE A 27 N DBU A 28 1555 1555 1.33
LINK C DBU A 28 N GLY A 29 1555 1555 1.32
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