Header list of 1bx5.pdb file
Complete list - 16 202 Bytes
HEADER DNA 28-SEP-98 1BX5
TITLE NMR SOLUTION STRUCTURE OF [D(GCGAAT-3'-3'-ALPHAT-5'-5'-CGC)2]
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*GP*CP*GP*AP*AP*TP*(ATD)P*CP*GP*C)-3');
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 MUTATION: YES;
COMPND 6 OTHER_DETAILS: ALPHA ANOMERIC THYMIDINES AT POSITION 7 3'-3'
COMPND 7 PHOSPHODIESTER LINKAGE BETWEEN T6 AND ALPHAT7 5'-5' PHOSPHODIESTER
COMPND 8 LINKAGE BETWEEN ALPHAT7 AND C8
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS ALPHA ANOMERIC, POLARITY REVERSALS, DNA
EXPDTA SOLUTION NMR
AUTHOR J.M.ARAMINI,A.MUJEEB,M.W.GERMANN
REVDAT 4 16-FEB-22 1BX5 1 REMARK LINK
REVDAT 3 24-FEB-09 1BX5 1 VERSN
REVDAT 2 22-DEC-99 1BX5 4 HEADER COMPND REMARK JRNL
REVDAT 2 2 4 ATOM SOURCE SEQRES
REVDAT 1 06-JAN-99 1BX5 0
JRNL AUTH J.M.ARAMINI,A.MUJEEB,M.W.GERMANN
JRNL TITL NMR SOLUTION STRUCTURES OF
JRNL TITL 2 [D(GCGAAT-3'-3'-ALPHAT-5'-5'-CGC)2] AND ITS UNMODIFIED
JRNL TITL 3 CONTROL.
JRNL REF NUCLEIC ACIDS RES. V. 26 5644 1998
JRNL REFN ISSN 0305-1048
JRNL PMID 9837995
JRNL DOI 10.1093/NAR/26.24.5644
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER 4.1
REMARK 3 AUTHORS : PEARLMAN ET AL., 1995
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE
REMARK 4
REMARK 4 1BX5 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB.
REMARK 100 THE DEPOSITION ID IS D_1000008176.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 303
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 50 MM NACL, 10 MM NAPHOSPHATE,
REMARK 210 0.1 MM EDTA
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX600
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : RAMDMARDI, AMBER 4.1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 9
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:
REMARK 210 MEAN STRUCTURE. THE STRUCTURE WAS DETERMINED USING DISTANCE AND
REMARK 210 TORSION ANGLE
REMARK 210 RESTRAINTS OBTAINED FROM HOMONUCLEAR NOESY (75, 150, 300 MS MIXING
REMARK 210 TIMES) AND
REMARK 210 DQF-COSY EXPERIMENTS.
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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: COVALENT BOND ANGLES
REMARK 500
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)
REMARK 500
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996
REMARK 500
REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3
REMARK 500 DC A 2 O4' - C4' - C3' ANGL. DEV. = 4.7 DEGREES
REMARK 500 DC A 2 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 DG A 3 N1 - C6 - O6 ANGL. DEV. = -3.7 DEGREES
REMARK 500 DA A 4 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES
REMARK 500 DA A 5 O4' - C4' - C3' ANGL. DEV. = 3.9 DEGREES
REMARK 500 DT A 6 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 DT A 6 C4 - C5 - C7 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DT A 6 C6 - C5 - C7 ANGL. DEV. = -6.8 DEGREES
REMARK 500 ATD A 7 O3' - P - O5' ANGL. DEV. = 46.7 DEGREES
REMARK 500 DC A 8 O4' - C4' - C3' ANGL. DEV. = 5.7 DEGREES
REMARK 500 DC A 8 C3' - C2' - C1' ANGL. DEV. = 10.6 DEGREES
REMARK 500 DC A 8 O4' - C1' - N1 ANGL. DEV. = 10.8 DEGREES
REMARK 500 DC A 10 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 DC B 12 O4' - C4' - C3' ANGL. DEV. = 4.7 DEGREES
REMARK 500 DC B 12 O4' - C1' - N1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DG B 13 N1 - C6 - O6 ANGL. DEV. = -3.6 DEGREES
REMARK 500 DA B 15 O4' - C4' - C3' ANGL. DEV. = 3.7 DEGREES
REMARK 500 DT B 16 O4' - C1' - N1 ANGL. DEV. = 6.0 DEGREES
REMARK 500 DT B 16 C4 - C5 - C7 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DT B 16 C6 - C5 - C7 ANGL. DEV. = -6.8 DEGREES
REMARK 500 ATD B 17 O3' - P - O5' ANGL. DEV. = 46.6 DEGREES
REMARK 500 DC B 18 O4' - C4' - C3' ANGL. DEV. = 5.6 DEGREES
REMARK 500 DC B 18 C3' - C2' - C1' ANGL. DEV. = 9.4 DEGREES
REMARK 500 DC B 18 O4' - C1' - N1 ANGL. DEV. = 9.9 DEGREES
REMARK 500 DC B 20 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 DC A 8 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BX5 A 1 10 PDB 1BX5 1BX5 1 10
DBREF 1BX5 B 11 20 PDB 1BX5 1BX5 11 20
SEQRES 1 A 10 DG DC DG DA DA DT ATD DC DG DC
SEQRES 1 B 10 DG DC DG DA DA DT ATD DC DG DC
MODRES 1BX5 ATD A 7 DT THYMIDINE-3'-PHOSPHATE
MODRES 1BX5 ATD B 17 DT THYMIDINE-3'-PHOSPHATE
HET ATD A 7 32
HET ATD B 17 32
HETNAM ATD THYMIDINE-3'-PHOSPHATE
FORMUL 1 ATD 2(C10 H15 N2 O8 P)
LINK O3' DT A 6 P ATD A 7 1555 1555 1.61
LINK O5' ATD A 7 P DC A 8 1555 1555 1.61
LINK O3' DT B 16 P ATD B 17 1555 1555 1.60
LINK O5' ATD B 17 P DC B 18 1555 1555 1.61
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
Complete list - 16 202 Bytes