Header list of 1fv8.pdb file
Complete list - 23 20 Bytes
HEADER DNA 19-SEP-00 1FV8
TITLE NMR STUDY OF AN HETEROCHIRAL HAIRPIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*TP*AP*TP*CP*AP*(0DT)P*CP*GP*AP*TP*A)-3';
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: AT(L)C HAIRPIN;
COMPND 5 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE COMES FROM A PBR322 TOPOISOMERASE II
SOURCE 4 CLEAVAGE SITE
KEYWDS HAIRPIN, HETEROCHIRAL LOOP, FLEXIBILTY, ANTISENSE DNA, DNA
EXPDTA SOLUTION NMR
NUMMDL 11
AUTHOR C.EL AMRI,O.MAUFFRET,F.SANTAMARIA,B.RAYNER,S.FERMANDJIAN
REVDAT 5 23-FEB-22 1FV8 1 REMARK LINK
REVDAT 4 07-APR-10 1FV8 1 HET HETATM
REVDAT 3 24-FEB-09 1FV8 1 VERSN
REVDAT 2 25-MAY-04 1FV8 1 JRNL REMARK MODRES HETNAM
REVDAT 1 11-OCT-00 1FV8 0
JRNL AUTH C.EL AMRI,O.MAUFFRET,F.SANTAMARIAR,G.TEVANIAN,B.RAYNER,
JRNL AUTH 2 S.FERMANDJIAN
JRNL TITL NMR STUDY OF A HETEROCHIRAL DNA HAIRPIN:IMPACT OF
JRNL TITL 2 L-ENANTIOMERY IN THE LOOP.
JRNL REF J.BIOMOL.STRUCT.DYN. V. 19 459 2001
JRNL REFN ISSN 0739-1102
JRNL PMID 11790144
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : FELIX, CNS XPLOR 3.8
REMARK 3 AUTHORS : MSI (SAN DIEGO) (FELIX), BRUNGER ET AL., 1998
REMARK 3 (CNS)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 252 RESTRAINTS, DISTANCE CONSTRAINTS, 56 DIHEDRAL ANGLE
REMARK 3 RESTRAINTS,9 DISTANCE RESTRAINTS FROM HYDROGEN BONDS, AND 4
REMARK 3 PLANARITY CONSTRAINTS. THE CALCULATIONS WERE PERFORMED ON THE 11
REMARK 3 CENTRAL RESIDUES.
REMARK 4
REMARK 4 1FV8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY NDB.
REMARK 100 THE DEPOSITION ID IS D_1000011930.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 6
REMARK 210 IONIC STRENGTH : 0.025
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : AT(L)C; AT(L)C
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; P-COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CNS XPLOR 3.8, XWINNMR
REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION
REMARK 210 ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 50
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 11
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 11
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES, AND PFG TO MEASURE THE DIFFUSION CONSTANT
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 O2 DC A 4 H21 DG A 8 1.57
REMARK 500 O4 DT A 1 H61 DA A 11 1.57
REMARK 500 N1 DA A 2 H3 DT A 10 1.58
REMARK 500 H3 DT A 3 N1 DA A 9 1.58
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS
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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3)
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 RES CSSEQI ATM2 DEVIATION
REMARK 500 11 DT A 1 O5' DT A 1 C5' -0.780
REMARK 500 11 DC A 4 P DC A 4 O5' -0.091
REMARK 500 11 DC A 7 C4 DC A 7 C5 -0.062
REMARK 500 11 DG A 8 P DG A 8 OP1 -0.131
REMARK 500 11 DG A 8 P DG A 8 OP2 -0.213
REMARK 500 11 DG A 8 P DG A 8 O5' -0.220
REMARK 500 11 DG A 8 O5' DG A 8 C5' -0.226
REMARK 500 11 DA A 11 O5' DA A 11 C5' -0.177
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 11 DT A 1 O5' - C5' - C4' ANGL. DEV. = 27.9 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1FV8 A 1 11 PDB 1FV8 1FV8 1 11
SEQRES 1 A 11 DT DA DT DC DA 0DT DC DG DA DT DA
HET 0DT A 6 32
HETNAM 0DT 2'-DEOXY-L-RIBO-FURANOSYL THYMIDINE-5'-MONOPHOSPHATE
FORMUL 1 0DT C10 H15 N2 O8 P
LINK O3' DA A 5 P 0DT A 6 1555 1555 1.61
LINK O3' 0DT A 6 P DC A 7 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 - 23 20 Bytes