Header list of 1jy9.pdb file
Complete list - 23 202 Bytes
HEADER DE NOVO PROTEIN 11-SEP-01 1JY9
TITLE MINIMIZED AVERAGE STRUCTURE OF DP-TT2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DP-TT2;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS SYNTHESIZED BY SOLID PHASE PEPTIDE
SOURCE 4 SYNTHESIS.
KEYWDS BETA-HAIRPIN, DE NOVO PROTEIN
EXPDTA SOLUTION NMR
AUTHOR H.E.STANGER,F.A.SYUD,J.F.ESPINOSA,I.GIRIAT,T.MUIR,S.H.GELLMAN
REVDAT 4 23-FEB-22 1JY9 1 REMARK LINK
REVDAT 3 24-FEB-09 1JY9 1 VERSN
REVDAT 2 17-OCT-01 1JY9 1 JRNL
REVDAT 1 19-SEP-01 1JY9 0
JRNL AUTH H.E.STANGER,F.A.SYUD,J.F.ESPINOSA,I.GIRIAT,T.MUIR,
JRNL AUTH 2 S.H.GELLMAN
JRNL TITL LENGTH-DEPENDENT STABILITY AND STRAND LENGTH LIMITS IN
JRNL TITL 2 ANTIPARALLEL BETA -SHEET SECONDARY STRUCTURE.
JRNL REF PROC.NATL.ACAD.SCI.USA V. 98 12015 2001
JRNL REFN ISSN 0027-8424
JRNL PMID 11593011
JRNL DOI 10.1073/PNAS.211536998
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DIANA 1.5, DIANA 1.5
REMARK 3 AUTHORS : GUNTERT, MUMENTHALER, WUTHRICH (DIANA), GUNTERT,
REMARK 3 MUMENTHALER, WUTHRICH (DIANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1JY9 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-SEP-01.
REMARK 100 THE DEPOSITION ID IS D_1000014325.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 277
REMARK 210 PH : 3.8
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1 MM PEPTIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
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 : NOE INTENSITIES WERE
REMARK 210 QUALITATIVELY ASSIGNED TO BE
REMARK 210 STRONG, MEDIUM, WEAK OR VERY
REMARK 210 WEAK, AND ASSIGNED CONSTRAINTS
REMARK 210 OF 3, 4, 5, AND 6 RESPECTIVELY;
REMARK 210 A TOTAL OF 32 RESTRAINTS WERE
REMARK 210 USED FOR DP-TT2. RESTRAINTS WERE
REMARK 210 CHECKED USING "DISTANCE CHECK"
REMARK 210 FUNCTION WITHIN DYANA WHICH
REMARK 210 SHOWED THERE WERE NO "LONELY" OR
REMARK 210 POSSIBLY MISASSIGNED NOES WHICH
REMARK 210 COULD UNDULY INFLUENCE THE FINAL
REMARK 210 CONFORMATION. DYANA WAS USED TO
REMARK 210 GENERATE 500 RANDOM STRUCTURES,
REMARK 210 WHICH WERE SUBSEQUENTLY
REMARK 210 ANNEALED. THE BEST 10 STRUCTURES
REMARK 210 (FEWEST RESTRAINT VIOLATIONS)
REMARK 210 WERE SELECTED. THIS ENTRY
REMARK 210 CONTAINS THE MINIMIZED AVERAGE
REMARK 210 STRUCTURE.
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: ROESY TO CHECK FOR SPIN DIFFUSION.
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: 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 THR A 2 -43.06 -174.13
REMARK 500 LYS A 12 -91.40 -160.13
REMARK 500 LYS A 13 -177.41 179.80
REMARK 500 ILE A 14 147.94 -176.36
REMARK 500 THR A 17 37.29 -153.93
REMARK 500
REMARK 500 REMARK: NULL
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 RESIDUE 12 IN THE PEPTIDE IS ORNITHINE.
REMARK 999 FOR MODELLING, LYSINE WAS USED IN PLACE
REMARK 999 OF ORNITHINE FOR EASE OF CALCULATION.
DBREF 1JY9 A 1 20 PDB 1JY9 1JY9 1 20
SEQRES 1 A 20 THR THR THR THR ARG TYR VAL GLU VAL DPR GLY LYS LYS
SEQRES 2 A 20 ILE LEU GLN THR THR THR THR
MODRES 1JY9 DPR A 10 PRO D-PROLINE
HET DPR A 10 14
HETNAM DPR D-PROLINE
FORMUL 1 DPR C5 H9 N O2
SHEET 1 A 2 TYR A 6 VAL A 7 0
SHEET 2 A 2 ILE A 14 LEU A 15 -1 O ILE A 14 N VAL A 7
LINK C VAL A 9 N DPR A 10 1555 1555 1.36
LINK C DPR A 10 N GLY A 11 1555 1555 1.32
CRYST1 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
Complete list - 23 202 Bytes