Header list of 1bae.pdb file
Complete list - 14 201 Bytes
HEADER DNA 28-JUL-97 1BAE
TITLE STRUCTURE OF DNA (5'-D 5MCCTTTACC-3')2, NMR, 1 STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*MCYP*CP*TP*TP*TP*AP*CP*C)-3');
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: I-MOTIF DIMER FORMED BY TWO D(5MCCTTTACC) STRANDS
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
SOURCE 4 ORGANISM_TAXID: 32630
KEYWDS DEOXYRIBONUCLEIC ACID, DNA DIMER OF 5MCCTTTACC, I-MOTIF, DIMER, DNA
EXPDTA SOLUTION NMR
AUTHOR S.NONIN,A.P.TUAN,J.L.LEROY
REVDAT 3 14-MAR-18 1BAE 1 SOURCE JRNL REMARK
REVDAT 2 24-FEB-09 1BAE 1 VERSN
REVDAT 1 14-JAN-98 1BAE 0
JRNL AUTH S.NONIN,A.T.PHAN,J.L.LEROY
JRNL TITL SOLUTION STRUCTURE AND BASE PAIR OPENING KINETICS OF THE
JRNL TITL 2 I-MOTIF DIMER OF D(5MCCTTTACC): A NONCANONICAL STRUCTURE
JRNL TITL 3 WITH POSSIBLE ROLES IN CHROMOSOME STABILITY.
JRNL REF STRUCTURE V. 5 1231 1997
JRNL REFN ISSN 0969-2126
JRNL PMID 9331414
JRNL DOI 10.1016/S0969-2126(97)00273-6
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH S.NONIN,J.L.LEROY
REMARK 1 TITL STRUCTURE AND CONVERSION KINETICS OF A BI-STABLE DNA
REMARK 1 TITL 2 I-MOTIF: BROKEN SYMMETRY IN THE [D(5MCCTCC)]4 TETRAMER
REMARK 1 REF J.MOL.BIOL. V. 261 399 1996
REMARK 1 REFN ISSN 0022-2836
REMARK 1 PMID 8780782
REMARK 1 DOI 10.1006/JMBI.1996.0472
REMARK 1 REFERENCE 2
REMARK 1 AUTH J.L.LEROY,M.GUERON
REMARK 1 TITL SOLUTION STRUCTURES OF THE I-MOTIF TETRAMERS OF D(TCC),
REMARK 1 TITL 2 D(5METHYLCCT) AND D(T5METHYLCC): NOVEL NOE CONNECTIONS
REMARK 1 TITL 3 BETWEEN AMINO PROTONS AND SUGAR PROTONS
REMARK 1 REF STRUCTURE V. 3 101 1995
REMARK 1 REFN ISSN 0969-2126
REMARK 1 PMID 7743125
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1BAE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000171523.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 270
REMARK 210 PH : 4.3
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 8 MM D(5MCCTTTACC); 8 MM
REMARK 210 D(5MCCTTTACC)
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 360 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : HOME BUILT; AMX
REMARK 210 SPECTROMETER MANUFACTURER : HOME-BUILT; BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR 3.1
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: NULL
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' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DT A 3 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DT A 4 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DT A 5 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DA A 6 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DA A 6 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 DC A 7 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 DC A 8 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DC B 2 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DT B 3 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DT B 4 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 DT B 5 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DA B 6 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DA B 6 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 DC B 7 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 DC B 8 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BAE A 1 8 PDB 1BAE 1BAE 1 8
DBREF 1BAE B 1 8 PDB 1BAE 1BAE 1 8
SEQRES 1 A 8 MCY DC DT DT DT DA DC DC
SEQRES 1 B 8 MCY DC DT DT DT DA DC DC
MODRES 1BAE MCY A 1 DC 5-METHYL-2'-DEOXYCYTIDINE
MODRES 1BAE MCY B 1 DC 5-METHYL-2'-DEOXYCYTIDINE
HET MCY A 1 31
HET MCY B 1 31
HETNAM MCY 5-METHYL-2'-DEOXYCYTIDINE
FORMUL 1 MCY 2(C10 H15 N3 O4)
LINK O3' MCY A 1 P DC A 2 1555 1555 1.61
LINK O3' MCY B 1 P DC B 2 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 - 14 201 Bytes