Header list of 1fc8.pdb file
Complete list - 23 20 Bytes
HEADER RNA/DNA CHIMERA 18-JUL-00 1FC8
TITLE NMR SOLUTION STRUCTURE OF A CHIMERIC OLIGONUCLEOTIDE HAIRPIN R(GGAC)
TITLE 2 D(TTCG)2'F-A(GTCC)
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-R(*GP*GP*AP*CP)D(*TP*TP*CP*GP*(GFL)P*(TAF)P*(CFL)
COMPND 3 P*(CFL))-3';
COMPND 4 CHAIN: A;
COMPND 5 SYNONYM: RNA/2'F-ANA HAIRPIN;
COMPND 6 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: SOLID PHASE SYNTHESIS; PHOSPHORAMIDITE CHEMISTRY
KEYWDS 2'F-ARABINONUCLEIC ACID, RNA, DNA, HYBRID DUPLEX, HAIRPIN, RNA-DNA
KEYWDS 2 CHIMERA COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 5
AUTHOR J.-F.TREMPE,K.GEHRING
REVDAT 4 23-FEB-22 1FC8 1 REMARK LINK
REVDAT 3 24-FEB-09 1FC8 1 VERSN
REVDAT 2 01-APR-03 1FC8 1 JRNL
REVDAT 1 30-MAY-01 1FC8 0
JRNL AUTH J.F.TREMPE,C.J.WILDS,A.Y.DENISOV,R.T.PON,M.J.DAMHA,K.GEHRING
JRNL TITL NMR SOLUTION STRUCTURE OF AN OLIGONUCLEOTIDE HAIRPIN WITH A
JRNL TITL 2 2'F-ANA/RNA STEM: IMPLICATIONS FOR RNASE H SPECIFICITY
JRNL TITL 3 TOWARD DNA/RNA HYBRID DUPLEXES.
JRNL REF J.AM.CHEM.SOC. V. 123 4896 2001
JRNL REFN ISSN 0002-7863
JRNL PMID 11457316
JRNL DOI 10.1021/JA003859P
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.843, X-PLOR 3.843
REMARK 3 AUTHORS : BRUNGER (X-PLOR), BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS:
REMARK 3 SA AT 15000K FOR 15 PSEC FROM RANDOM COORDINATES.
REMARK 3 REFINEMENT FROM LOWER ENERGY STRUCTURE AT 3000K FRO 9 PSEC.
REMARK 3 5 STRUCTURES GENERATED.
REMARK 3
REMARK 3 TOTAL OF 305 RESTRAINTS:
REMARK 3 98 INTRARESIDUE NOE-DERIVED DISTANCE CONSTRAINTS,
REMARK 3 94 SEQUENTIAL NOE-DERIVED DISTANCE CONSTRAINTS,
REMARK 3 3 LONG RANGE NOE-DERIVED DISTANCE CONSTRAINTS,
REMARK 3 15 DISTANCE RESTRAINTS FROM HYDROGEN BONDS,
REMARK 3 91 DIHEDRAL ANGLE RESTRAINTS,
REMARK 3 4 PLANARITY CONSTRAINTS FOR BASE PAIRS
REMARK 4
REMARK 4 1FC8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JUL-00.
REMARK 100 THE DEPOSITION ID IS D_1000011473.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 293
REMARK 210 PH : 7.2
REMARK 210 IONIC STRENGTH : 0.066
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.5 MM OLIGONUCLEOTIDE HAIRPIN;
REMARK 210 90% H2O, 10% D2O; 0.5 MM
REMARK 210 OLIGONUCLEOTIDE HAIRPIN; D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; 2D 1H-13C
REMARK 210 HMQC; 2D 1H-31P HETCOR; 2D 1H-
REMARK 210 19F HETCOR
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 400 MHZ; 750 MHZ
REMARK 210 SPECTROMETER MODEL : DRX; DMX; UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 5
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 5
REMARK 210 CONFORMERS, SELECTION CRITERIA : RMSD FROM AVERAGE LOWER THAN 0.7
REMARK 210 ANGSTROM
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 3
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR TECHNIQUES.
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
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 G A 1 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 1 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 1 A A 3 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DT A 5 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DG A 8 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 1 DG A 8 N7 - C8 - N9 ANGL. DEV. = 5.0 DEGREES
REMARK 500 2 G A 1 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 2 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 2 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES
REMARK 500 2 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 2 A A 3 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 2 DG A 8 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 2 DG A 8 N7 - C8 - N9 ANGL. DEV. = 4.9 DEGREES
REMARK 500 3 G A 1 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 3 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 3 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 3 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 3 A A 3 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 DT A 6 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 3 DC A 7 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 3 DG A 8 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 3 DG A 8 N7 - C8 - N9 ANGL. DEV. = 4.9 DEGREES
REMARK 500 3 DG A 8 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 4 G A 1 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500 4 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 4 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 4 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 4 A A 3 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 4 DT A 5 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 4 DC A 7 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 4 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 4 DG A 8 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES
REMARK 500 5 G A 1 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 5 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 5 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 5 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 5 A A 3 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 5 C A 4 O4' - C1' - N1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 5 DT A 5 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 5 DT A 6 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 5 DC A 7 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 5 DG A 8 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 5 DG A 8 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1FC8 A 1 12 PDB 1FC8 1FC8 1 12
SEQRES 1 A 12 G G A C DT DT DC DG GFL TAF CFL CFL
MODRES 1FC8 GFL A 9 DG
MODRES 1FC8 TAF A 10 DT
MODRES 1FC8 CFL A 11 DC
MODRES 1FC8 CFL A 12 DC
HET GFL A 9 33
HET TAF A 10 32
HET CFL A 11 30
HET CFL A 12 31
HETNAM GFL 2-AMINO-9-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-
HETNAM 2 GFL ARABINOFURANOSYL)-1,9-DIHYDRO-6H-PURIN-6-ONE
HETNAM TAF 2'-DEOXY-2'-FLUORO-ARABINO-FURANOSYL THYMINE-5'-
HETNAM 2 TAF PHOSPHATE
HETNAM CFL 4-AMINO-1-(2-DEOXY-2-FLUORO-5-O-PHOSPHONO-BETA-D-
HETNAM 2 CFL ARABINOFURANOSYL)PYRIMIDIN-2(1H)-ONE
HETSYN GFL 2'-FLUORO-2-DEOXY-GUANOSINE-5'-MONOPHOSPHATE
HETSYN CFL 2'-FLUORO-2'-DEOXY-CYTIDINE-5'-MONOPHOSPHATE
FORMUL 1 GFL C10 H13 F N5 O7 P
FORMUL 1 TAF C10 H14 F N2 O8 P
FORMUL 1 CFL 2(C9 H13 F N3 O7 P)
LINK O3' DG A 8 P GFL A 9 1555 1555 1.62
LINK O3' GFL A 9 P TAF A 10 1555 1555 1.62
LINK O3' TAF A 10 P CFL A 11 1555 1555 1.62
LINK O3' CFL A 11 P CFL A 12 1555 1555 1.62
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