Header list of 1h0q.pdb file
Complete list - r 25 2 Bytes
HEADER DNA-RNA HYBRID 27-JUN-02 1H0Q TITLE NMR SOLUTION STRUCTURE OF A FULLY MODIFIED LOCKED NUCLEIC TITLE 2 ACID (LNA) HYBRIDIZED TO RNA COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5-D(*(LKC)P*(TLN)P*(LCG)P*(LCA)P*(TLN)P*(LCA)P* COMPND 3 (TLN)P*(LCG)P*(LCC))-3; COMPND 4 CHAIN: A; COMPND 5 OTHER_DETAILS: FULLY MODIFIED LNA STRAND; COMPND 6 MOL_ID: 2; COMPND 7 MOLECULE: 5-R(*GP*CP*AP*UP*AP*UP*CP*AP*G)-3; COMPND 8 CHAIN: B SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 MOL_ID: 2; SOURCE 4 SYNTHETIC: YES KEYWDS DNA-RNA HYBRID, LNA, RNA, LOCKED NUCLEIC ACID, HYBRID, KEYWDS 2 DNA/RNA HYBRID EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR J.RASMUSSEN,M.PETERSEN,K.E.NIELSEN,R.KUMAR,J.WENGEL, AUTHOR 2 J.P.JACOBSEN REVDAT 3 24-FEB-09 1H0Q 1 VERSN REVDAT 2 12-JUL-05 1H0Q 1 JRNL REVDAT 1 17-JUL-03 1H0Q 0 JRNL AUTH K.E.NIELSEN,J.RASMUSSEN,R.KUMAR,J.WENGEL, JRNL AUTH 2 J.P.JACOBSEN,M.PETERSEN JRNL TITL NMR STUDIES OF FULLY MODIFIED LOCKED NUCLEIC ACID JRNL TITL 2 (LNA) HYBRIDS: SOLUTION STRUCTURE OF AN LNA:RNA JRNL TITL 3 HYBRID AND CHARACTERIZATION OF AN LNA:RNA HYBRID JRNL REF BIOCONJUG.CHEM. V. 15 449 2004 JRNL REFN ISSN 1043-1802 JRNL PMID 15149171 JRNL DOI 10.1021/BC034145H REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER5 REMARK 3 AUTHORS : CASE ET AL. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE REMARK 4 REMARK 4 1H0Q COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBE ON 28-JUN-02. REMARK 100 THE PDBE ID CODE IS EBI-9917. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 7 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 2 MM NUCLEIC ACID, 100MM REMARK 210 NACL, 10 MM PHOSPHATE BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, DQF-COSY, TOCSY, REMARK 210 HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 800 REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX, AMBER REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 17 REMARK 210 REMARK 210 REMARK: SEE REFERENCE FOR FURTHER DETAILS 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 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 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.9 DEGREES REMARK 500 1 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES REMARK 500 1 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES REMARK 500 2 U B 13 O4' - C1' - N1 ANGL. DEV. = 6.0 DEGREES REMARK 500 2 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.3 DEGREES REMARK 500 3 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.8 DEGREES REMARK 500 3 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.5 DEGREES REMARK 500 3 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES REMARK 500 4 C B 11 O4' - C1' - N1 ANGL. DEV. = 6.4 DEGREES REMARK 500 4 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.7 DEGREES REMARK 500 4 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.5 DEGREES REMARK 500 4 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES REMARK 500 5 C B 11 O4' - C1' - N1 ANGL. DEV. = 6.8 DEGREES REMARK 500 5 U B 13 O4' - C1' - N1 ANGL. DEV. = 6.0 DEGREES REMARK 500 5 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.1 DEGREES REMARK 500 6 C B 11 O4' - C1' - N1 ANGL. DEV. = 6.3 DEGREES REMARK 500 6 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.8 DEGREES REMARK 500 6 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.5 DEGREES REMARK 500 6 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 7 G B 10 O4' - C1' - N9 ANGL. DEV. = 4.2 DEGREES REMARK 500 7 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.7 DEGREES REMARK 500 7 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES REMARK 500 7 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 8 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.8 DEGREES REMARK 500 8 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES REMARK 500 8 C B 16 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES REMARK 500 9 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.8 DEGREES REMARK 500 9 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.7 DEGREES REMARK 500 9 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES REMARK 500 10 C B 11 O4' - C1' - N1 ANGL. DEV. = 6.7 DEGREES REMARK 500 10 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.9 DEGREES REMARK 500 10 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.5 DEGREES REMARK 500 10 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.5 DEGREES REMARK 500 11 U B 13 O4' - C1' - N1 ANGL. DEV. = 6.2 DEGREES REMARK 500 11 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.7 DEGREES REMARK 500 11 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.9 DEGREES REMARK 500 12 U B 13 O4' - C1' - N1 ANGL. DEV. = 6.2 DEGREES REMARK 500 12 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES REMARK 500 12 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.4 DEGREES REMARK 500 13 C B 11 O4' - C1' - N1 ANGL. DEV. = 6.7 DEGREES REMARK 500 13 U B 13 O4' - C1' - N1 ANGL. DEV. = 6.3 DEGREES REMARK 500 13 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES REMARK 500 13 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES REMARK 500 14 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.9 DEGREES REMARK 500 14 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES REMARK 500 14 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.6 DEGREES REMARK 500 15 U B 13 O4' - C1' - N1 ANGL. DEV. = 6.0 DEGREES REMARK 500 15 U B 15 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES REMARK 500 15 C B 16 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES REMARK 500 16 U B 13 O4' - C1' - N1 ANGL. DEV. = 5.9 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 66 ANGLE DEVIATIONS 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 2 G B 10 0.05 SIDE CHAIN REMARK 500 3 U B 13 0.06 SIDE CHAIN REMARK 500 7 G B 10 0.07 SIDE CHAIN REMARK 500 7 C B 11 0.07 SIDE CHAIN REMARK 500 7 U B 13 0.06 SIDE CHAIN REMARK 500 8 U B 13 0.07 SIDE CHAIN REMARK 500 20 G B 10 0.07 SIDE CHAIN REMARK 500 20 C B 11 0.06 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 999 REMARK 999 SEQUENCE REMARK 999 LKC IS SIMILAR TO LCC EXCEPT THAT IT DOES NOT HAVE A REMARK 999 5' PHOSPHATE GROUP. DBREF 1H0Q A 1 9 PDB 1H0Q 1H0Q 1 9 DBREF 1H0Q B 10 18 PDB 1H0Q 1H0Q 10 18 SEQRES 1 A 9 LKC TLN LCG LCA TLN LCA TLN LCG LCC SEQRES 1 B 9 G C A U A U C A G MODRES 1H0Q LKC A 1 C LOCKED DEOXY-CYTOSINE MODRES 1H0Q TLN A 2 T LOCKED DEOXY-THYMINE MODRES 1H0Q LCG A 3 G LOCKED DEOXY-GUANINE MODRES 1H0Q LCA A 4 A LOCKED DEOXY-ADENINE MODRES 1H0Q TLN A 5 T LOCKED DEOXY-THYMINE MODRES 1H0Q LCA A 6 A LOCKED DEOXY-ADENINE MODRES 1H0Q TLN A 7 T LOCKED DEOXY-THYMINE MODRES 1H0Q LCG A 8 G LOCKED DEOXY-GUANINE MODRES 1H0Q LCC A 9 C LOCKED DEOXY-CYTOSINE HET LKC A 1 33 HET TLN A 2 34 HET LCG A 3 35 HET LCA A 4 34 HET TLN A 5 34 HET LCA A 6 34 HET TLN A 7 34 HET LCG A 8 35 HET LCC A 9 36 HETNAM LKC 4-AMINO-1-[(1S,3R,4R,7S)-7-HYDROXY-1- HETNAM 2 LKC (HYDROXYMETHYL)-2,5-DIOXABICYCLO[2.2.1]HEPT-3-YL]-5- HETNAM 3 LKC METHYLPYRIMIDIN-2(1H)-ONE HETNAM TLN [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5- HETNAM 2 TLN DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL HETNAM 3 TLN DIHYDROGEN PHOSPHATE HETNAM LCG [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5- HETNAM 2 LCG DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL HETNAM 3 LCG DIHYDROGEN PHOSPHATE HETNAM LCA [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5- HETNAM 2 LCA DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL HETNAM 3 LCA DIHYDROGEN PHOSPHATE HETNAM LCC [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN- HETNAM 2 LCC 1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL HETNAM 3 LCC DIHYDROGEN PHOSPHATE FORMUL 1 LKC C11 H15 N3 O5 FORMUL 1 TLN 3(C11 H15 N2 O9 P) FORMUL 1 LCG 2(C11 H14 N5 O8 P) FORMUL 1 LCA 2(C11 H14 N5 O7 P1) FORMUL 1 LCC C11 H16 N3 O8 P LINK O3' LKC A 1 P TLN A 2 1555 1555 1.61 LINK O3' TLN A 2 P LCG A 3 1555 1555 1.61 LINK O3' LCG A 3 P LCA A 4 1555 1555 1.61 LINK O3' LCA A 4 P TLN A 5 1555 1555 1.61 LINK O3' LCG A 8 P LCC A 9 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 - r 25 2 Bytes