Header list of 1pdt.pdb file
Complete list - 25 20 Bytes
HEADER PEPTIDE NUCLEIC ACID/DNA 28-MAR-96 1PDT
TITLE PD235, PNA-DNA DUPLEX, NMR, 8 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*GP*AP*CP*AP*TP*AP*GP*C)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: PEPTIDE NUCLEIC ACID (COOH-P(*G*C*T*A*T*G*T*C)-NH2);
COMPND 7 CHAIN: B;
COMPND 8 SYNONYM: PNA;
COMPND 9 ENGINEERED: YES;
COMPND 10 OTHER_DETAILS: PNA-DNA DUPLEX
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS COMPLEX (PEPTIDE NUCLEIC ACID-DNA), NUCLEIC ACID COMPLEX, DUPLEX,
KEYWDS 2 HYBRID, PEPTIDE NUCLEIC ACID-DNA COMPLEX
EXPDTA SOLUTION NMR
NUMMDL 8
AUTHOR M.ERIKSSON,P.E.NIELSEN
REVDAT 3 13-JUL-11 1PDT 1 VERSN
REVDAT 2 24-FEB-09 1PDT 1 VERSN
REVDAT 1 14-OCT-96 1PDT 0
JRNL AUTH M.ERIKSSON,P.E.NIELSEN
JRNL TITL SOLUTION STRUCTURE OF A PEPTIDE NUCLEIC ACID-DNA DUPLEX.
JRNL REF NAT.STRUCT.BIOL. V. 3 410 1996
JRNL REFN ISSN 1072-8368
JRNL PMID 8612069
JRNL DOI 10.1038/NSB0596-410
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH M.LEIJON,A.GRASLUND,P.E.NIELSEN,O.BUCHARDT,B.NORDEN,
REMARK 1 AUTH 2 S.M.KRISTENSEN,M.ERIKSSON
REMARK 1 TITL STRUCTURAL CHARACTERIZATION OF PNA-DNA DUPLEXES BY NMR.
REMARK 1 TITL 2 EVIDENCE FOR DNA IN A B-LIKE CONFORMATION
REMARK 1 REF BIOCHEMISTRY V. 33 9820 1994
REMARK 1 REFN ISSN 0006-2960
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1PDT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
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: DIMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B
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 O4' DC A 3 HN1 NH2 B 17 1.54
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 DG A 1 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DA A 2 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DA A 4 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DT A 5 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DT A 5 C6 - C5 - C7 ANGL. DEV. = -4.0 DEGREES
REMARK 500 1 DA A 6 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DG A 7 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DC A 8 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 2 DG A 1 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DA A 2 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 2 DA A 4 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DT A 5 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 DT A 5 C6 - C5 - C7 ANGL. DEV. = -4.0 DEGREES
REMARK 500 2 DA A 6 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 2 DG A 7 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 DC A 8 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 3 DG A 1 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 3 DA A 2 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 3 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 3 DA A 4 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 3 DT A 5 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 3 DT A 5 C6 - C5 - C7 ANGL. DEV. = -4.0 DEGREES
REMARK 500 3 DA A 6 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 3 DG A 7 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 3 DC A 8 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 4 DG A 1 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 4 DA A 2 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 4 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 4 DA A 4 O4' - C1' - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 4 DT A 5 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 4 DT A 5 C6 - C5 - C7 ANGL. DEV. = -4.0 DEGREES
REMARK 500 4 DA A 6 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 4 DG A 7 O4' - C1' - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 4 DC A 8 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 5 DG A 1 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 5 DA A 2 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 5 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 5 DA A 4 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 5 DT A 5 O4' - C1' - N1 ANGL. DEV. = 2.9 DEGREES
REMARK 500 5 DT A 5 C6 - C5 - C7 ANGL. DEV. = -3.9 DEGREES
REMARK 500 5 DA A 6 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 5 DG A 7 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 5 DC A 8 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 6 DG A 1 O4' - C1' - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 6 DA A 2 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 6 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 6 DA A 4 O4' - C1' - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 6 DT A 5 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 72 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 DG A 7 0.05 SIDE CHAIN
REMARK 500 4 DG A 7 0.05 SIDE CHAIN
REMARK 500 6 DG A 7 0.05 SIDE CHAIN
REMARK 500 7 DA A 4 0.05 SIDE CHAIN
REMARK 500 8 DG A 7 0.05 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 B 17
DBREF 1PDT A 1 8 PDB 1PDT 1PDT 1 8
DBREF 1PDT B 9 17 PDB 1PDT 1PDT 9 17
SEQRES 1 A 8 DG DA DC DA DT DA DG DC
SEQRES 1 B 9 GPN CPN TPN APN TPN GPN TPN CPN NH2
MODRES 1PDT GPN B 9 DG
MODRES 1PDT CPN B 10 DC
MODRES 1PDT TPN B 11 DT
MODRES 1PDT APN B 12 DA
MODRES 1PDT TPN B 13 DT
MODRES 1PDT GPN B 14 DG
MODRES 1PDT TPN B 15 DT
MODRES 1PDT CPN B 16 DC
HET GPN B 9 35
HET CPN B 10 31
HET TPN B 11 33
HET APN B 12 33
HET TPN B 13 33
HET GPN B 14 34
HET TPN B 15 33
HET CPN B 16 31
HET NH2 B 17 3
HETNAM GPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-GUANINE
HETNAM CPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-CYTOSINE
HETNAM TPN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
HETNAM APN 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-ADENINE
HETNAM NH2 AMINO GROUP
FORMUL 2 GPN 2(C11 H16 N7 O4 1+)
FORMUL 2 CPN 2(C10 H16 N5 O4 1+)
FORMUL 2 TPN 3(C11 H17 N4 O5 1+)
FORMUL 2 APN C11 H16 N7 O3 1+
FORMUL 2 NH2 H2 N
LINK C' GPN B 9 N1' CPN B 10 1555 1555 1.31
LINK C' CPN B 10 N1' TPN B 11 1555 1555 1.31
LINK C' TPN B 11 N1' APN B 12 1555 1555 1.31
LINK C' APN B 12 N1' TPN B 13 1555 1555 1.31
LINK C' TPN B 13 N1' GPN B 14 1555 1555 1.31
LINK C' GPN B 14 N1' TPN B 15 1555 1555 1.31
LINK C' TPN B 15 N1' CPN B 16 1555 1555 1.31
LINK C' CPN B 16 N NH2 B 17 1555 1555 1.30
LINK O1' CPN B 16 N NH2 B 17 1555 1555 1.09
SITE 1 AC1 2 DC A 3 CPN B 16
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 - 25 20 Bytes