Header list of 1dfz.pdb file
Complete list - 24 20 Bytes
HEADER TOXIN 22-NOV-99 1DFZ
TITLE NMR STRUCTURE OF CONTRYPHAN-SM CYCLIC PEPTIDE (MINOR FORM-TRANS)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CONTRYPHAN-SM;
COMPND 3 CHAIN: A
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: CONUS STERCUSMUSCARUM;
SOURCE 3 ORGANISM_TAXID: 89452
KEYWDS CYCLIC PEPTIDE, DISULFIDE BRIDGE, D-TRYPTOPHAN, CIS-TRANS ISOMERISM,
KEYWDS 2 CONTRYPHAN, TOXIN
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR P.K.PALLAGHY,W.HE,E.C.JIMENEZ,B.M.OLIVERA,R.S.NORTON
REVDAT 3 24-JUN-20 1DFZ 1 SOURCE REMARK DBREF LINK
REVDAT 2 24-FEB-09 1DFZ 1 VERSN
REVDAT 1 01-MAY-02 1DFZ 0
JRNL AUTH P.K.PALLAGHY,W.HE,E.C.JIMENEZ,B.M.OLIVERA,R.S.NORTON
JRNL TITL STRUCTURES OF THE CONTRYPHAN FAMILY OF CYCLIC PEPTIDES. ROLE
JRNL TITL 2 OF ELECTROSTATIC INTERACTIONS IN CIS-TRANS ISOMERISM.
JRNL REF BIOCHEMISTRY V. 39 12845 2000
JRNL REFN ISSN 0006-2960
JRNL PMID 11041849
JRNL DOI 10.1021/BI0010930
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : XWINNMR 1.3, X-PLOR 3
REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: EM IN CHARMM-19 FORCE-FIELD WITH
REMARK 3 EXPLICIT BOX OF H2O TREATED WITH PBC
REMARK 4
REMARK 4 1DFZ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-NOV-99.
REMARK 100 THE DEPOSITION ID IS D_1000010051.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 278
REMARK 210 PH : 2.9
REMARK 210 IONIC STRENGTH : 0
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 5.0 MM
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; E-COSY;
REMARK 210 TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DRX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : XEASY 1.3.13
REMARK 210 METHOD USED : SIMULATED ANNEALING & ENERGY
REMARK 210 MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
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 : 1
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 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1DFY RELATED DB: PDB
REMARK 900 STRUCTURE OF ALTERNATIVE FORM OF CONTRYPHAN-SM (MAJOR FORM - CIS)
REMARK 900 RELATED ID: 1DG0 RELATED DB: PDB
REMARK 900 STRUCTURE OF DES[GLY1]-CONTRYPHAN-R
REMARK 900 RELATED ID: 1QFB RELATED DB: PDB
REMARK 900 STRUCTURE OF CONTRYPHAN-R
DBREF 1DFZ A 1 8 PDB 1DFZ 1DFZ 1 8
SEQRES 1 A 8 GLY CYS HYP DTR GLN PRO TRP CY3
MODRES 1DFZ HYP A 3 PRO 4-HYDROXYPROLINE
MODRES 1DFZ DTR A 4 TRP D-TRYPTOPHAN
MODRES 1DFZ CY3 A 8 CYS 2-AMINO-3-MERCAPTO-PROPIONAMIDE
HET HYP A 3 15
HET DTR A 4 24
HET CY3 A 8 13
HETNAM HYP 4-HYDROXYPROLINE
HETNAM DTR D-TRYPTOPHAN
HETNAM CY3 2-AMINO-3-MERCAPTO-PROPIONAMIDE
HETSYN HYP HYDROXYPROLINE
FORMUL 1 HYP C5 H9 N O3
FORMUL 1 DTR C11 H12 N2 O2
FORMUL 1 CY3 C3 H8 N2 O S
LINK C CYS A 2 N HYP A 3 1555 1555 1.31
LINK SG CYS A 2 SG CY3 A 8 1555 1555 2.02
LINK C HYP A 3 N DTR A 4 1555 1555 1.31
LINK C DTR A 4 N GLN A 5 1555 1555 1.30
LINK C TRP A 7 N CY3 A 8 1555 1555 1.30
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 - 24 20 Bytes