Header list of 106d.pdb file
Complete list - 16 20 Bytes
HEADER DNA 22-DEC-94 106D
TITLE SOLUTION STRUCTURES OF THE I-MOTIF TETRAMERS OF D(TCC), D(5MCCT) AND
TITLE 2 D(T5MCC). NOVEL NOE CONNECTIONS BETWEEN AMINO PROTONS AND SUGAR
TITLE 3 PROTONS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*MCYP*CP*T)-3');
COMPND 3 CHAIN: A, B, C, D;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DNA
EXPDTA SOLUTION NMR
NUMMDL 8
AUTHOR J.-L.LEROY,M.GUERON
REVDAT 5 16-FEB-22 106D 1 REMARK LINK
REVDAT 4 07-APR-09 106D 1 REMARK
REVDAT 3 24-FEB-09 106D 1 VERSN
REVDAT 2 01-APR-03 106D 1 JRNL
REVDAT 1 07-FEB-95 106D 0
JRNL AUTH J.L.LEROY,M.GUERON
JRNL TITL SOLUTION STRUCTURES OF THE I-MOTIF TETRAMERS OF D(TCC),
JRNL TITL 2 D(5METHYLCCT) AND D(T5METHYLCC): NOVEL NOE CONNECTIONS
JRNL TITL 3 BETWEEN AMINO PROTONS AND SUGAR PROTONS.
JRNL REF STRUCTURE V. 3 101 1995
JRNL REFN ISSN 0969-2126
JRNL PMID 7743125
JRNL DOI 10.1016/S0969-2126(01)00138-1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: 5MC STANDS FOR 5-METHYLCYTIDINE. THE
REMARK 3 STRUCTURE IS FORMED OF FOUR EQUIVALENT 5MCCT STRANDS DESIGNATED
REMARK 3 A, B, C, D. STRANDS A AND C, CONNECTED BY TWO HEMI-PROTONATED
REMARK 3 BASE PAIRS (5MC1.5MC1+ AND C2.C2+), FORM A PARALLEL-STRANDED
REMARK 3 DUPLEX. THE RELATION BETWEEN STRANDS B AND D IS THE SAME AS THAT
REMARK 3 BETWEEN STRANDS A AND C. THE STRANDS OF EACH DUPLEX ARE RELATED
REMARK 3 BY A LONGITUDINAL TWO-FOLD SYMMETRY AXIS. THE DUPLEXES HAVE THE
REMARK 3 SAME LONGITUDINAL AXIS, AND THEY ARE ANTI-PARALLEL. THEIR HEMI-
REMARK 3 PROTONATED C.C+ BASE PAIRS ARE INTERCALATED FACE-TO-FACE. THE
REMARK 3 DUPLEXES CAN BE TRANSFORMED INTO ONE ANOTHER BY A 180 DEGREE
REMARK 3 ROTATION AROUND A TWO-FOLD AXIS PERPENDICULAR TO THE
REMARK 3 LONGITUDINAL AXIS, AND CONSEQUENTLY AROUND A THIRD AXIS
REMARK 3 PERPENDICULAR TO THE FIRST TWO. THE H3 IMINO PROTONS OF THE HEMI-
REMARK 3 PROTONATED 5MC1.5MC1+ PAIRS WERE NOT INCORPORATED IN THE
REMARK 3 COMPUTATIONS. THOSE OF THE C2.C2+ PAIRS WERE ARBITRARILY LOCATED
REMARK 3 ON THE C2 RESIDUES OF STRANDS A AND B, RESPECTIVELY.
REMARK 4
REMARK 4 106D COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000170015.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 8
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D
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: 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 1 DC A 2 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DT A 3 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DC B 5 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DC B 5 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 1 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DC C 8 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DT C 9 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DC D 11 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DT D 12 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 2 DC A 2 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 2 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DT A 3 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 2 DC B 5 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES
REMARK 500 2 DC B 5 C2 - N3 - C4 ANGL. DEV. = 3.4 DEGREES
REMARK 500 2 DC B 5 N1 - C2 - O2 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DC C 8 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 2 DT C 9 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 2 DC D 11 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 2 DT D 12 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 3 DC A 2 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 3 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 3 DT A 3 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 3 DC B 5 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 3 DC B 5 C2 - N3 - C4 ANGL. DEV. = 3.3 DEGREES
REMARK 500 3 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 3 DC C 8 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 3 DT C 9 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 3 DC D 11 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 3 DT D 12 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 4 DC A 2 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 4 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 4 DT A 3 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 4 DC B 5 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 4 DC B 5 N1 - C2 - O2 ANGL. DEV. = 3.7 DEGREES
REMARK 500 4 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 4 DC C 8 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 4 DT C 9 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 4 DC D 11 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 4 DT D 12 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 5 DC A 2 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 5 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.3 DEGREES
REMARK 500 5 DT A 3 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 5 DC B 5 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 5 DC B 5 C2 - N3 - C4 ANGL. DEV. = 3.3 DEGREES
REMARK 500 5 DT B 6 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 5 DC C 8 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 5 DT C 9 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 5 DC D 11 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 81 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 106D A 1 3 PDB 106D 106D 1 3
DBREF 106D B 4 6 PDB 106D 106D 4 6
DBREF 106D C 7 9 PDB 106D 106D 7 9
DBREF 106D D 10 12 PDB 106D 106D 10 12
SEQRES 1 A 3 MCY DC DT
SEQRES 1 B 3 MCY DC DT
SEQRES 1 C 3 MCY DC DT
SEQRES 1 D 3 MCY DC DT
MODRES 106D MCY A 1 DC 5-METHYL-2'-DEOXYCYTIDINE
MODRES 106D MCY B 4 DC 5-METHYL-2'-DEOXYCYTIDINE
MODRES 106D MCY C 7 DC 5-METHYL-2'-DEOXYCYTIDINE
MODRES 106D MCY D 10 DC 5-METHYL-2'-DEOXYCYTIDINE
HET MCY A 1 31
HET MCY B 4 31
HET MCY C 7 31
HET MCY D 10 31
HETNAM MCY 5-METHYL-2'-DEOXYCYTIDINE
FORMUL 1 MCY 4(C10 H15 N3 O4)
LINK O3' MCY A 1 P DC A 2 1555 1555 1.61
LINK O3' MCY B 4 P DC B 5 1555 1555 1.61
LINK O3' MCY C 7 P DC C 8 1555 1555 1.61
LINK O3' MCY D 10 P DC D 11 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
MODEL 1
Complete list - 16 20 Bytes