Header list of 2ap8.pdb file
Complete list - 9 20 Bytes
HEADER ANTIBIOTIC 15-AUG-05 2AP8
TITLE SOLUTION STRUCTURE OF BOMBININ H4 IN DPC MICELLES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: BOMBININ H4;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: BOMBINA VARIEGATA;
SOURCE 4 ORGANISM_TAXID: 8348;
SOURCE 5 OTHER_DETAILS: SOLID-PHASE PEPTIDE SYNTHESIS. THE SEQUENCE OF THE
SOURCE 6 PEPTIDE IS NATURALLY FOUND IN BOMBINA VARIEGATA
KEYWDS ALPHA-HELIX, DPC MICELLE, D-ILE, ANTIBIOTIC
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR K.ZANGGER,A.JILEK,L.KHATAI
REVDAT 4 14-JUN-23 2AP8 1 SOURCE JRNL DBREF
REVDAT 3 26-FEB-20 2AP8 1 REMARK LINK
REVDAT 2 24-FEB-09 2AP8 1 VERSN
REVDAT 1 01-AUG-06 2AP8 0
JRNL AUTH K.ZANGGER,R.GOSSLER,L.KHATAI,K.LOHNER,A.JILEK
JRNL TITL STRUCTURES OF THE GLYCINE-RICH DIASTEREOMERIC PEPTIDES
JRNL TITL 2 BOMBININ H2 AND H4.
JRNL REF TOXICON V. 52 246 2008
JRNL REFN ISSN 0041-0101
JRNL PMID 18586045
JRNL DOI 10.1016/J.TOXICON.2008.05.011
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.1, CNS 1.1
REMARK 3 AUTHORS : A.BRUNGER ET AL. (CNS),
REMARK 3 BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI,
REMARK 3 NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2AP8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 23-AUG-05.
REMARK 100 THE DEPOSITION ID IS D_1000034156.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 5.0
REMARK 210 IONIC STRENGTH : 50MM KPI
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MG BOMBININ H4, 100MM DPC, 50MM
REMARK 210 KPI, 0.02% NAN3
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY
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 : NULL
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH FAVORABLE NON
REMARK 210 -BOND ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: CONTAINS 100MM DODECYLPHOSPHOCHOLINE-D38
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 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500
REMARK 500 REMARK: NULL
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 DIL A 2 -114.73 -64.29
REMARK 500 2 DIL A 2 -104.26 -45.61
REMARK 500 3 DIL A 2 -116.82 -66.53
REMARK 500 3 LYS A 19 67.13 -25.97
REMARK 500 4 DIL A 2 10.09 -76.11
REMARK 500 6 DIL A 2 -124.96 -91.61
REMARK 500 7 DIL A 2 -25.85 -90.49
REMARK 500 8 DIL A 2 -29.33 -90.95
REMARK 500 9 DIL A 2 -120.44 -64.98
REMARK 500 10 DIL A 2 -113.42 -61.12
REMARK 500 11 LYS A 19 67.91 -25.80
REMARK 500 12 DIL A 2 -17.43 -58.45
REMARK 500 13 DIL A 2 14.11 -91.47
REMARK 500 16 DIL A 2 -119.72 -67.00
REMARK 500 18 DIL A 2 30.48 -89.69
REMARK 500 20 DIL A 2 -104.22 -45.14
REMARK 500 20 LYS A 19 65.09 -26.64
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 6775 RELATED DB: BMRB
REMARK 900 CHEMICAL SHIFTS OF BOMBININ H4
REMARK 900 RELATED ID: 2AP7 RELATED DB: PDB
REMARK 900 BOMBININ H2
DBREF 2AP8 A 1 20 PDB 2AP8 2AP8 1 20
SEQRES 1 A 20 ILE DIL GLY PRO VAL LEU GLY LEU VAL GLY SER ALA LEU
SEQRES 2 A 20 GLY GLY LEU LEU LYS LYS ILE
MODRES 2AP8 DIL A 2 ILE D-ISOLEUCINE
HET DIL A 2 19
HETNAM DIL D-ISOLEUCINE
FORMUL 1 DIL C6 H13 N O2
HELIX 1 1 GLY A 3 LYS A 19 1 17
LINK C ILE A 1 N DIL A 2 1555 1555 1.33
LINK C DIL A 2 N GLY A 3 1555 1555 1.31
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 - 9 20 Bytes