Header list of 1ic9.pdb file
Complete list - n 24 2 Bytes
HEADER DE NOVO PROTEIN 30-MAR-01 1IC9
TITLE NMR SOLUTION STRUCTURE OF THE DESIGNED BETA-SHEET MINI-PROTEIN TH10AOX
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: TH10AOX;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
SOURCE 4 ORGANISM_TAXID: 32630;
SOURCE 5 OTHER_DETAILS: THIS PROTEIN WAS CHEMICALLY SYTHESIZED.
KEYWDS THREE STRANDED ANTIPARALLEL BETA-SHEET MINI-PROTEIN MOTIF DE NOVO
KEYWDS 2 PROTEIN DESIGN, DE NOVO PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR J.J.OTTESEN,B.IMPERIALI
REVDAT 5 24-JUN-20 1IC9 1 SOURCE REMARK DBREF LINK
REVDAT 4 24-FEB-09 1IC9 1 VERSN
REVDAT 3 01-APR-03 1IC9 1 JRNL
REVDAT 2 30-MAY-01 1IC9 1 JRNL
REVDAT 1 11-APR-01 1IC9 0
JRNL AUTH J.J.OTTESEN,B.IMPERIALI
JRNL TITL DESIGN OF A DISCRETELY FOLDED MINI-PROTEIN MOTIF WITH
JRNL TITL 2 PREDOMINANTLY BETA-STRUCTURE.
JRNL REF NAT.STRUCT.BIOL. V. 8 535 2001
JRNL REFN ISSN 1072-8368
JRNL PMID 11373623
JRNL DOI 10.1038/88604
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : FELIX, DISCOVER 95
REMARK 3 AUTHORS : BIOSYM (FELIX), BIOSYM (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES ARE BASED ON A TOTAL OF 449
REMARK 3 RESTRAINTS, GENERATED FROM 587 EXPERIMENTAL CROSSPEAKS.
REMARK 4
REMARK 4 1IC9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-APR-01.
REMARK 100 THE DEPOSITION ID IS D_1000013152.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 4.7
REMARK 210 IONIC STRENGTH : UNBUFFERED
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 3.5 MM TH10AOX; 90 % H2O, 10 %
REMARK 210 D2O, PH 4.7; 3.5 MM TH10AOX, 100%
REMARK 210 D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : DMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX, DISCOVER 95
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 35
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS, STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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: 1ICL RELATED DB: PDB
REMARK 900 STRUCTURE OF TH1OX
REMARK 900 RELATED ID: 1ICO RELATED DB: PDB
REMARK 900 STRUCTURE OF TH10BOX
DBREF 1IC9 A 1 29 PDB 1IC9 1IC9 1 29
SEQRES 1 A 29 SER LYS TYR GLU TYR THR ILE DPR SER TYR THR PHE ARG
SEQRES 2 A 29 GLY PRO GLY CYS PRO THR LEU LYS PRO DAL ILE THR VAL
SEQRES 3 A 29 ARG CYS GLU
MODRES 1IC9 DPR A 8 PRO D-PROLINE
MODRES 1IC9 DAL A 23 ALA D-ALANINE
HET DPR A 8 14
HET DAL A 23 10
HETNAM DPR D-PROLINE
HETNAM DAL D-ALANINE
FORMUL 1 DPR C5 H9 N O2
FORMUL 1 DAL C3 H7 N O2
SHEET 1 A 3 TYR A 10 ARG A 13 0
SHEET 2 A 3 GLU A 4 ILE A 7 -1 N TYR A 5 O PHE A 12
SHEET 3 A 3 THR A 25 ARG A 27 -1 N THR A 25 O THR A 6
SSBOND 1 CYS A 17 CYS A 28 1555 1555 2.00
LINK C ILE A 7 N DPR A 8 1555 1555 1.39
LINK C DPR A 8 N SER A 9 1555 1555 1.35
LINK C PRO A 22 N DAL A 23 1555 1555 1.35
LINK C DAL A 23 N ILE A 24 1555 1555 1.35
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 - n 24 2 Bytes