Header list of 1r9u.pdb file
Complete list - 10 20 Bytes
HEADER ANTIBIOTIC 31-OCT-03 1R9U
TITLE REFINED STRUCTURE OF PEPTAIBOL ZERVAMICIN IIB IN METHANOL SOLUTION
TITLE 2 FROM TRANS-HYDROGEN BOND J COUPLINGS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: ZERVAMICIN IIB;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: EMERICELLOPSIS SALMOSYNNEMATA;
SOURCE 3 ORGANISM_TAXID: 118885;
SOURCE 4 STRAIN: 336 IMI 58330
KEYWDS ZREVAMICIN, BIFURCATED HYDROGEN BOND, PEPTAIBOL, ANTIBACTERIAL,
KEYWDS 2 ANTIFUNGAL, ANTIBIOTIC, BENT HELIX
EXPDTA SOLUTION NMR
NUMMDL 24
AUTHOR Z.O.SHENKAREV,T.A.BALASHOVA,Z.A.YAKIMENKO,T.V.OVCHINNIKOVA,
AUTHOR 2 A.S.ARSENIEV
REVDAT 5 10-OCT-18 1R9U 1 JRNL REMARK HETSYN CRYST1
REVDAT 4 27-JUL-11 1R9U 1 REMARK
REVDAT 3 13-JUL-11 1R9U 1 VERSN
REVDAT 2 24-FEB-09 1R9U 1 VERSN
REVDAT 1 09-NOV-04 1R9U 0
JRNL AUTH T.V.OVCHINNIKOVA,Z.O.SHENKAREV,Z.A.YAKIMENKO,N.V.SVISHCHEVA,
JRNL AUTH 2 A.A.TAGAEV,D.A.SKLADNEV,A.S.ARSENIEV
JRNL TITL BIOSYNTHETIC UNIFORM 13C,15N-LABELLING OF ZERVAMICIN IIB.
JRNL TITL 2 COMPLETE 13C AND 15N NMR ASSIGNMENT.
JRNL REF J.PEPT.SCI. V. 9 817 2003
JRNL REFN ISSN 1075-2617
JRNL PMID 14658801
JRNL DOI 10.1002/PSC.499
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH T.A.BALASHOVA,Z.O.SHENKAREV,A.A.TAGAEV,T.V.OVCHINNIKOVA,
REMARK 1 AUTH 2 J.RAAP,A.S.ARSENIEV
REMARK 1 TITL NMR STRUCTURE OF THE CHANNEL-FORMER ZERVAMICIN IIB IN
REMARK 1 TITL 2 ISOTROPIC SOLVENTS
REMARK 1 REF FEBS LETT. V. 466 333 2000
REMARK 1 REFN ISSN 0014-5793
REMARK 1 DOI 10.1016/S0014-5793(99)01707-X
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : FANTOM 4.0
REMARK 3 AUTHORS : VON FREYBERG
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURE WAS REFINED USING ADDITIONAL
REMARK 3 22/22 (UPPER/LOWER) RESTRAINTS FOR HYDROGEN BONDS. REFINEMENT
REMARK 3 WAS DONE IN ECEPP/2 FORCE FIELD USING IMPLICIT SOLVENT MODEL
REMARK 4
REMARK 4 1R9U COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-NOV-03.
REMARK 100 THE DEPOSITION ID IS D_1000020616.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 305
REMARK 210 PH : 6.2
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 4MM U-15N-13C ZRV-IIB, METHANOL
REMARK 210 (CD3OH) PH 6.2
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : LONG RANGE 2D-HNCO
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XWINNMR 2.6, XEASY X, DYANA 1.5
REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION
REMARK 210 ANGLE DYNAMICS, ENERGY
REMARK 210 MINIMISATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 1000
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 24
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS, STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY,TARGET
REMARK 210 FUNCTION
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE IS A REFINED STRUCTURE OF PREVIOUS
REMARK 210 DEPOSITION (1DLZ) ON THE BASIS OF HYDROGEN BOND RESTRAINTS,
REMARK 210 DETERMINED EXPERIMENTALY. INCLUDING RESTRAINTS FOR OBSERVED
REMARK 210 BIFURCATED HYDROGEN BOND.
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 ZERVAMICIN IIB IS LINEAR PEPTIDE, A MEMBER OF THE PEPTAIBOL
REMARK 400 FAMILY OF MEMBRANE CHANNEL FORMING PEPTIDES.
REMARK 400 HERE, ZERVAMICIN IS REPRESENTED BY THE SEQUENCE (SEQRES)
REMARK 400
REMARK 400 THE ZERVAMICIN IIB IS PEPTAIBOL, A MEMBER OF ANTIBIOTIC CLASS.
REMARK 400
REMARK 400 GROUP: 1
REMARK 400 NAME: ZERVAMICIN IIB
REMARK 400 CHAIN: A
REMARK 400 COMPONENT_1: PEPTIDE LIKE POLYMER
REMARK 400 DESCRIPTION: ZERVAMICIN IS A HEXADECAMERIC HELICAL PEPTIDE. THE N-
REMARK 400 TERM IS ACETYLATED (RESIDUE 0)
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1M24 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL TRICHOTOXIN_A50E
REMARK 900 RELATED ID: 1DLZ RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE PEPTIABOL ZERVAMICIN IIB
REMARK 900 RELATED ID: 1IH9 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE PEPTAIBOL ZERVAMICIN IIB BOUND TO DPC
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1GQ0 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE PEPTAIBOL ANTIAMOEBIN I
REMARK 900 RELATED ID: 1JOH RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL ANTIAMOEBIN I
REMARK 900 RELATED ID: 1AMT RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL ALAMETHICIN
REMARK 900 RELATED ID: 1EE7 RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE PEPTAIBOL CHRYSOSPERMIN C BOUND TO DPC
REMARK 900 MICELLES
REMARK 900 RELATED ID: 1OB7 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL C
REMARK 900 RELATED ID: 1OB6 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL B
REMARK 900 RELATED ID: 1OB4 RELATED DB: PDB
REMARK 900 CRYSTAL STRUCTURE OF THE PEPTAIBOL CEPHAIBOL A
DBREF 1R9U A 0 16 NOR NOR01092 NOR01092 0 16
SEQRES 1 A 17 ACE TRP ILE GLN DIV ILE THR AIB LEU AIB HYP GLN AIB
SEQRES 2 A 17 HYP AIB PRO PHL
HET ACE A 0 6
HET DIV A 4 16
HET AIB A 7 13
HET AIB A 9 13
HET HYP A 10 15
HET AIB A 12 13
HET HYP A 13 15
HET AIB A 14 13
HET PHL A 16 23
HETNAM ACE ACETYL GROUP
HETNAM DIV D-ISOVALINE
HETNAM AIB ALPHA-AMINOISOBUTYRIC ACID
HETNAM HYP 4-HYDROXYPROLINE
HETNAM PHL L-PHENYLALANINOL
HETSYN HYP HYDROXYPROLINE
HETSYN PHL BOUND FORM OF PHENYLALANINAL
FORMUL 1 ACE C2 H4 O
FORMUL 1 DIV C5 H11 N O2
FORMUL 1 AIB 4(C4 H9 N O2)
FORMUL 1 HYP 2(C5 H9 N O3)
FORMUL 1 PHL C9 H13 N O
HELIX 1 1 TRP A 1 HYP A 13 1 13
LINK C ACE A 0 N TRP A 1 1555 1555 1.33
LINK C GLN A 3 N DIV A 4 1555 1555 1.33
LINK C DIV A 4 N ILE A 5 1555 1555 1.33
LINK C THR A 6 N AIB A 7 1555 1555 1.33
LINK C AIB A 7 N LEU A 8 1555 1555 1.33
LINK C LEU A 8 N AIB A 9 1555 1555 1.33
LINK C AIB A 9 N HYP A 10 1555 1555 1.36
LINK C HYP A 10 N GLN A 11 1555 1555 1.32
LINK C GLN A 11 N AIB A 12 1555 1555 1.32
LINK C AIB A 12 N HYP A 13 1555 1555 1.36
LINK C HYP A 13 N AIB A 14 1555 1555 1.33
LINK C AIB A 14 N PRO A 15 1555 1555 1.36
LINK C PRO A 15 N PHL A 16 1555 1555 1.33
CRYST1 P 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 - 10 20 Bytes