Header list of 1mqz.pdb file
Complete list - 8 20 Bytes
HEADER ANTIBIOTIC 17-SEP-02 1MQZ
TITLE NMR SOLUTION STRUCTURE OF TYPE-B LANTIBIOTICS MERSACIDIN BOUND TO
TITLE 2 LIPID II IN DPC MICELLES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: LANTIBIOTIC MERSACIDIN;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: TYPE-B LANTIBIOTICS MERSACIDIN
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SP. HIL-Y85/54728;
SOURCE 3 ORGANISM_TAXID: 69002;
SOURCE 4 STRAIN: HIL Y-85, 54728
KEYWDS ANTIBIOTIC, ANTIMICROBIAL, LANTIBIOTICS, BACTERIOCIN, PEPTIDOGLYCAN,
KEYWDS 2 METHICILLIN RESISTANCE, THIOESTER
EXPDTA SOLUTION NMR
NUMMDL 17
AUTHOR S.-T.HSU,E.BREUKINK,G.BIERBAUM,H.-G.SAHL,B.DE KRUIJFF,R.KAPTEIN,
AUTHOR 2 N.A.VAN NULAND,A.M.BONVIN
REVDAT 6 08-AUG-18 1MQZ 1 REMARK
REVDAT 5 27-JUL-11 1MQZ 1 REVDAT
REVDAT 4 13-JUL-11 1MQZ 1 VERSN
REVDAT 3 24-FEB-09 1MQZ 1 VERSN
REVDAT 2 11-JAN-05 1MQZ 1 JRNL
REVDAT 1 11-MAR-03 1MQZ 0
JRNL AUTH S.-T.HSU,E.BREUKINK,G.BIERBAUM,H.-G.SAHL,B.DE KRUIJFF,
JRNL AUTH 2 R.KAPTEIN,N.A.VAN NULAND,A.M.BONVIN
JRNL TITL NMR STUDY OF MERSACIDIN AND LIPID II INTERACTION IN
JRNL TITL 2 DODECYLPHOSPHOCHOLINE MICELLES. CONFORMATIONAL CHANGES ARE A
JRNL TITL 3 KEY TO ANTIMICROBIAL ACTIVITY
JRNL REF J.BIOL.CHEM. V. 278 13110 2003
JRNL REFN ISSN 0021-9258
JRNL PMID 12562773
JRNL DOI 10.1074/JBC.M211144200
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : ARIA 1.1
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: OPLS WATER REFINEMENT
REMARK 4
REMARK 4 1MQZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 04-OCT-02.
REMARK 100 THE DEPOSITION ID IS D_1000017120.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 6.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 2 MM MERSACIDIN IN 10 MM SODIUM
REMARK 210 PHOSPHATE BUFFER AT PH 6.0, 2MM
REMARK 210 UNLABELED LIPID II, 100MM
REMARK 210 PERDEUTERATED DPC, 37% METHANOL/
REMARK 210 63% H2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS; DRX
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR, NMRPIPE, CNS 1.1, ARIA
REMARK 210 1.1
REMARK 210 METHOD USED : SIMULATED ANNEALING TORSION,
REMARK 210 ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
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 : NULL
REMARK 210
REMARK 210 REMARK: NULL
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 400
REMARK 400 COMPOUND
REMARK 400 MERSACIDIN IS A GLOBULAR TYPE B LANTIBIOTIC. THE
REMARK 400 LANTIBIOTICS ARE CHARACTERIZED BY THIOETHER AMINO ACIDS LANTHIONINE
REMARK 400 AND/OR METHYLLANTHIONINE.
REMARK 400 HERE, MERSACIDIN IS REPRESENTED BY THE SEQUENCE (SEQRES)
REMARK 400
REMARK 400 THE MERSACIDIN IS OLIGOPEPTIDE, A MEMBER OF ANTIBIOTIC CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: MERSACIDIN
REMARK 400 CHAIN: A
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 DESCRIPTION: MERSACIDIN IS A TETRACYCLIC PEPTIDE. POST
REMARK 400 TRANSLATIONAL MATURATION OF LANTIBIOTICS INVOLVES
REMARK 400 THE ENZYMIC CONVERSION OF THR, AND SER INTO
REMARK 400 DEHYDRATED AA AND THE FORMATION OF THIOETHER BONDS
REMARK 400 WITH CYSTEINE. THE CARBOXY-TERMINAL BETA-
REMARK 400 METHYLLANTHIONINE UNDERGOES DECARBOXYLATION.
REMARK 400 THIOETHER BONDS WITH CYSTEINE RESULT IN FOUR RINGS.
REMARK 400 THIS IS FOLLOWED BY MEMBRANE TRANSLOCATION AND
REMARK 400 CLEAVAGE OF THE MODIFIED PRECURSOR.
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: 1QOW RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE TUPE B LANTIBIOTIC MERSACIDIN
REMARK 900 RELATED ID: 1W9N RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE LANTIBIOTIC EPILANCIN 15X
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
REMARK 900 RELATED ID: 5581 RELATED DB: BMRB
REMARK 900 CHEMICAL SHIFT DATA OF MERSACIDIN IN MEOH/H2O
REMARK 900 RELATED ID: 5582 RELATED DB: BMRB
REMARK 900 CHEMICAL SHIFT DATA OF MERSACIDIN DPCBOUND
REMARK 900 RELATED ID: 5580 RELATED DB: BMRB
REMARK 900 CHEMICAL SHIFT DATA OF MERSACIDIN IN LIPID II
DBREF 1MQZ A 1 20 UNP P43683 MRSA_BACSP 49 68
SEQRES 1 A 20 CYS DBB PHE DBB LEU PRO GLY GLY GLY GLY VAL CYS DBB
SEQRES 2 A 20 LEU DBB DHA GLU CYS ILE TEE
MODRES 1MQZ DBB A 2 THR POST-TRANSLATIONAL MODIFICATION
MODRES 1MQZ DBB A 4 THR POST-TRANSLATIONAL MODIFICATION
MODRES 1MQZ DBB A 13 THR POST-TRANSLATIONAL MODIFICATION
MODRES 1MQZ DBB A 15 THR POST-TRANSLATIONAL MODIFICATION
MODRES 1MQZ DHA A 16 SER POST-TRANSLATIONAL MODIFICATION
MODRES 1MQZ TEE A 20 CYS POST-TRANSLATIONAL MODIFICATION
HET DBB A 2 12
HET DBB A 4 12
HET DBB A 13 12
HET DBB A 15 12
HET DHA A 16 8
HET TEE A 20 7
HETNAM DBB D-ALPHA-AMINOBUTYRIC ACID
HETNAM DHA 2-AMINO-ACRYLIC ACID
HETNAM TEE 2-AMINO-ETHENETHIOL
HETSYN DHA 2,3-DIDEHYDROALANINE
HETSYN TEE 2-THIOETHENAMINE
FORMUL 1 DBB 4(C4 H9 N O2)
FORMUL 1 DHA C3 H5 N O2
FORMUL 1 TEE C2 H5 N S
LINK C CYS A 1 N DBB A 2 1555 1555 1.34
LINK SG CYS A 1 CB DBB A 2 1555 1555 1.81
LINK C DBB A 2 N PHE A 3 1555 1555 1.33
LINK C PHE A 3 N DBB A 4 1555 1555 1.32
LINK C DBB A 4 N LEU A 5 1555 1555 1.33
LINK CB DBB A 4 SG CYS A 12 1555 1555 1.81
LINK C CYS A 12 N DBB A 13 1555 1555 1.33
LINK CB DBB A 13 SG CYS A 18 1555 1555 1.80
LINK C DBB A 13 N LEU A 14 1555 1555 1.32
LINK C LEU A 14 N DBB A 15 1555 1555 1.33
LINK CB DBB A 15 SG TEE A 20 1555 1555 1.81
LINK C DBB A 15 N DHA A 16 1555 1555 1.33
LINK C DHA A 16 N GLU A 17 1555 1555 1.33
LINK C ILE A 19 N TEE A 20 1555 1555 1.33
CISPEP 1 CYS A 1 DBB A 2 1 1.95
CISPEP 2 CYS A 1 DBB A 2 2 1.88
CISPEP 3 CYS A 1 DBB A 2 3 0.64
CISPEP 4 CYS A 1 DBB A 2 4 0.39
CISPEP 5 CYS A 1 DBB A 2 5 1.46
CISPEP 6 CYS A 1 DBB A 2 6 1.07
CISPEP 7 CYS A 1 DBB A 2 7 -1.75
CISPEP 8 CYS A 1 DBB A 2 8 -2.39
CISPEP 9 CYS A 1 DBB A 2 9 1.28
CISPEP 10 CYS A 1 DBB A 2 10 -3.46
CISPEP 11 CYS A 1 DBB A 2 11 4.13
CISPEP 12 CYS A 1 DBB A 2 12 -2.28
CISPEP 13 CYS A 1 DBB A 2 13 4.83
CISPEP 14 CYS A 1 DBB A 2 14 0.63
CISPEP 15 CYS A 1 DBB A 2 15 1.65
CISPEP 16 CYS A 1 DBB A 2 16 0.96
CISPEP 17 CYS A 1 DBB A 2 17 0.99
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 - 8 20 Bytes