Header list of 1plx.pdb file
Complete list - 23 20 Bytes
HEADER NEUROPEPTIDE 09-JUN-03 1PLX
TITLE NMR STRUCTURE OF METHIONINE-ENKEPHALIN IN FAST TUMBLING BICELLES/DMPG
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: MET-ENKEPHALIN 1;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PEPETIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE
SOURCE 4 OF THE PEPTIDE IS NATURALLY FOUND IN HOMO SAPIENS (HUMAN)
KEYWDS NEUROPEPTIDE
EXPDTA SOLUTION NMR
NUMMDL 80
AUTHOR I.MARCOTTE,F.SEPAROVIC,M.AUGER,S.M.GAGNE
REVDAT 3 23-FEB-22 1PLX 1 REMARK
REVDAT 2 24-FEB-09 1PLX 1 VERSN
REVDAT 1 16-MAR-04 1PLX 0
JRNL AUTH I.MARCOTTE,F.SEPAROVIC,M.AUGER,S.M.GAGNE
JRNL TITL A MULTIDIMENSIONAL (1)H NMR INVESTIGATION OF THE
JRNL TITL 2 CONFORMATION OF METHIONINE-ENKEPHALIN IN FAST-TUMBLING
JRNL TITL 3 BICELLES.
JRNL REF BIOPHYS.J. V. 86 1587 2004
JRNL REFN ISSN 0006-3495
JRNL PMID 14990485
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1C, CNS 1.1
REMARK 3 AUTHORS : VARIAN INC. (VNMR), AXEL T. BRUNGER (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 THE STRUCTURES ARE BASED ON A TOTAL OF 2 PHI ANGLE AND 58 NOE-
REMARK 3 DERIVED DISTANCE CONSTRAINTS.
REMARK 3 1000 HIGH-TEMPERATURE STEPS WERE USED (15 PS) UP TO A FINAL
REMARK 3 TEMPERATURE OF 50000 K THEN 1000 COOLING STEPS (250 K, 15 PS) WERE
REMARK 3 APPLIED.
REMARK 3 FINALLY, 10 CYCLES OF 200 MINIMIZATION STEPS WERE PERFORMED
REMARK 3 A REPEL CONSTANT VALUE OF 0.8 WAS USED
REMARK 4
REMARK 4 1PLX COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-JUN-03.
REMARK 100 THE DEPOSITION ID IS D_1000019413.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 295
REMARK 210 PH : 4.8
REMARK 210 IONIC STRENGTH : 9MM
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 5.1UM MENK; (DMPC+DMPG)/DHPC:
REMARK 210 0.5:1 (MOLAR RATIO); DMPC/DMPG:
REMARK 210 9:1 (MOLAR RATIO); LIPID/PEPTIDE:
REMARK 210 25:1 (MOLAR RATIO); 10% W/V OF
REMARK 210 LIPIDS IN WATER; 90%H2O, 10%D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; G-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2.0 REV 2001.117.12.48,
REMARK 210 NMRVIEW 5.0.4, CNS 1.1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 200
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 80
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: PFG DIFFUSION EXPERIMENTS WERE ALSO PERFORMED ON THE
REMARK 210 SAMPLE
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: 1PLW RELATED DB: PDB
REMARK 900 THE SAME PEPTIDE IN FAST TUMBLING DMPC/DHPC BICELLES
DBREF 1PLX A 1 5 UNP P01210 PENK_HUMAN 100 104
SEQRES 1 A 5 TYR GLY GLY PHE MET
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 - 23 20 Bytes