Header list of 1el2.pdb file
Complete list - 16 202 Bytes
HEADER DNA 13-MAR-00 1EL2
TITLE SOLUTION STRUCTURE OF A MODIFIED HUMAN TELOMERE FRAGMENT (STRUCTURE
TITLE 2 "A")
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*CP*CP*TP*AP*AP*(5CM)
COMPND 3 P*CP*CP*TP*AP*AP*CP*CP*CP*UP*AP*AP*CP*CP*CP*T)-3';
COMPND 4 CHAIN: A;
COMPND 5 SYNONYM: TELOMERE FRAGMENT;
COMPND 6 ENGINEERED: YES;
COMPND 7 OTHER_DETAILS: CYTOSINES C1, 2, 3 19, 20, AND 21 PROTONATED AT N3
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DNA SOLUTION STRUCTURE, I-MOTIF, INTERACTING LOOPS, LOOP MOTIONS,
KEYWDS 2 TELOMERE, DNA
EXPDTA SOLUTION NMR
AUTHOR A.T.PHAN,M.GUERON,J.-L.LEROY
REVDAT 6 16-FEB-22 1EL2 1 REMARK LINK
REVDAT 5 24-FEB-09 1EL2 1 VERSN
REVDAT 4 29-APR-03 1EL2 1 COMPND HETATM HETNAM HET
REVDAT 4 2 1 CONECT REMARK
REVDAT 3 01-APR-03 1EL2 1 JRNL
REVDAT 2 31-MAY-00 1EL2 1 JRNL
REVDAT 1 27-MAR-00 1EL2 0
JRNL AUTH A.T.PHAN,M.GUERON,J.L.LEROY
JRNL TITL THE SOLUTION STRUCTURE AND INTERNAL MOTIONS OF A FRAGMENT OF
JRNL TITL 2 THE CYTIDINE-RICH STRAND OF THE HUMAN TELOMERE.
JRNL REF J.MOL.BIOL. V. 299 123 2000
JRNL REFN ISSN 0022-2836
JRNL PMID 10860727
JRNL DOI 10.1006/JMBI.2000.3613
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1EL2 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-MAR-00.
REMARK 100 THE DEPOSITION ID IS D_1000010694.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : 5
REMARK 210 IONIC STRENGTH : ~10MM NACL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.5 TO 4 MM OF UNLABELED DNA
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, COSY, TOCSY, 31P-1H
REMARK 210 HETERO-TOCSY, 13C-1H HSQC, HMBC,
REMARK 210 JRHMBC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA; AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
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: THE STRUCTURE WAS DETERMINED USING 2D HOMONUCLEAR AND
REMARK 210 NATURAL ABUNDANCE HETERONUCLEAR TECHNIQUES AT TEMPERATURES 263-
REMARK 210 303.
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: 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 H73 DT A 4 O4' DC A 19 1.51
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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DC A 1 C2 - N3 - C4 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DC A 1 N1 - C2 - O2 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DC A 2 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DC A 2 N1 - C2 - O2 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DC A 3 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 DA A 5 O4' - C1' - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DA A 5 N7 - C8 - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 DA A 6 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DA A 6 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DA A 6 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 DC A 8 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DT A 10 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DA A 11 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DA A 11 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DA A 12 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DA A 12 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 DC A 13 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DC A 14 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DC A 15 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 DU A 16 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 DA A 17 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DA A 17 C5 - N7 - C8 ANGL. DEV. = -4.1 DEGREES
REMARK 500 DA A 17 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DA A 18 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DA A 18 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DA A 18 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES
REMARK 500 DC A 19 C2 - N3 - C4 ANGL. DEV. = 3.5 DEGREES
REMARK 500 DC A 19 N1 - C2 - O2 ANGL. DEV. = 4.1 DEGREES
REMARK 500 DC A 20 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DC A 20 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 DC A 21 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 DC A 21 C2 - N3 - C4 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DT A 22 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES
REMARK 500 DT A 22 C6 - C5 - C7 ANGL. DEV. = -3.8 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 DA A 5 0.07 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1ELN RELATED DB: PDB
REMARK 900 STRUCTURE WITH A18-SYN (CONFORMER S)
DBREF 1EL2 A 1 22 PDB 1EL2 1EL2 1 22
SEQRES 1 A 22 DC DC DC DT DA DA 5CM DC DC DT DA DA DC
SEQRES 2 A 22 DC DC DU DA DA DC DC DC DT
MODRES 1EL2 5CM A 7 DC
HET 5CM A 7 33
HETNAM 5CM 5-METHYL-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL 1 5CM C10 H16 N3 O7 P
LINK O3' DA A 6 P 5CM A 7 1555 1555 1.61
LINK O3' 5CM A 7 P DC A 8 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