Header list of 1qxb.pdb file
Complete list - 29 202 Bytes
HEADER DNA 05-SEP-03 1QXB
TITLE NMR STRUCTURE DETERMINATION OF THE SELF COMPLEMENTARY DNA DODECAMER
TITLE 2 CGCGAATT*CGCG IN WHICH A RIBOSE IS INSERTED BETWEEN THE 3'-OH OF T8
TITLE 3 AND THE 5'-PHOSPHATE GROUP OF C9
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(CPGPCPGPAPAPTPTPCPGPCPG)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DISACCHARIDE NUCLEOTIDE, BACKBONE MODIFICATION, B-HELIX, RIBOSE, DNA
EXPDTA SOLUTION NMR
MDLTYP MINIMIZED AVERAGE
AUTHOR K.NAUWELAERTS,K.VASTMANS,M.FROEYEN,V.KEMPENEERS,J.ROZENSKI,
AUTHOR 2 H.ROSEMEYER,A.VAN AERSCHOT,R.BUSSON,E.EFIMTSEVA,S.MIKHAILOV,
AUTHOR 3 E.LESCRINIER,P.HERDEWIJN
REVDAT 4 29-JUL-20 1QXB 1 COMPND REMARK HETNAM SITE
REVDAT 4 2 1 ATOM
REVDAT 3 15-SEP-09 1QXB 1 HET HETATM
REVDAT 2 24-FEB-09 1QXB 1 VERSN
REVDAT 1 03-FEB-04 1QXB 0
JRNL AUTH K.NAUWELAERTS,K.VASTMANS,M.FROEYEN,V.KEMPENEERS,J.ROZENSKI,
JRNL AUTH 2 H.ROSEMEYER,A.VAN AERSCHOT,R.BUSSON,J.C.LACEY,E.EFIMTSEVA,
JRNL AUTH 3 S.MIKHAILOV,E.LESCRINIER,P.HERDEWIJN
JRNL TITL CLEAVAGE OF DNA WITHOUT LOSS OF GENETIC INFORMATION BY
JRNL TITL 2 INCORPORATION OF A DISACCHARIDE NUCLEOSIDE.
JRNL REF NUCLEIC ACIDS RES. V. 31 6758 2003
JRNL REFN ISSN 0305-1048
JRNL PMID 14627809
JRNL DOI 10.1093/NAR/GKG911
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.1B, X-PLOR 3.851
REMARK 3 AUTHORS : VARIAN (VNMR), BRNGER AT (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1QXB COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-SEP-03.
REMARK 100 THE DEPOSITION ID IS D_1000020181.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298; 283
REMARK 210 PH : 7.2; 7.2
REMARK 210 IONIC STRENGTH : NO SALT ADDED; NO SALT ADDED
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 3.4MM CGCGAATT*CGCG, 100% D2O;
REMARK 210 3.4MM CGCGAATT*CGCG, 90% H2O, 10%
REMARK 210 D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 97.00, X-PLOR 3.851
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS FOLLOWED
REMARK 210 BY A MOLECULAR DYNAMICS
REMARK 210 REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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 O3' DT B 20 C1 BDR B 26 1.42
REMARK 500 O3' DT A 8 C1 BDR A 25 1.42
REMARK 500 P DC A 9 O5 BDR A 25 1.61
REMARK 500 P DC B 21 O5 BDR B 26 1.61
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. = 2.4 DEGREES
REMARK 500 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DG A 2 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 2 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DC A 3 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG A 4 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 DG A 4 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 4 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DA A 5 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 DA A 5 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DA A 6 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DA A 6 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 DT A 7 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DC A 9 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DG A 10 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG A 10 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 10 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DC A 11 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 DG A 12 O4' - C1' - N9 ANGL. DEV. = 2.6 DEGREES
REMARK 500 DG A 12 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG A 12 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 DC B 13 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 DG B 14 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DG B 14 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 14 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DC B 15 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 DG B 16 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 DG B 16 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 16 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 DA B 17 O4' - C1' - N9 ANGL. DEV. = 2.0 DEGREES
REMARK 500 DA B 17 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DA B 18 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 DA B 18 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 DT B 19 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 DT B 20 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 DC B 21 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 DG B 22 O4' - C1' - N9 ANGL. DEV. = 3.0 DEGREES
REMARK 500 DG B 22 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 DG B 22 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 DC B 23 O4' - C1' - N1 ANGL. DEV. = 2.1 DEGREES
REMARK 500 DG B 24 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 DG B 24 N7 - C8 - N9 ANGL. DEV. = 4.4 DEGREES
REMARK 500 DG B 24 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 610
REMARK 610 MISSING HETEROATOM
REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER;
REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER;
REMARK 610 I=INSERTION CODE):
REMARK 610 M RES C SSEQI
REMARK 610 BDR A 25
REMARK 610 BDR B 26
DBREF 1QXB A 1 12 PDB 1QXB 1QXB 1 12
DBREF 1QXB B 13 24 PDB 1QXB 1QXB 13 24
SEQRES 1 A 12 DC DG DC DG DA DA DT DT DC DG DC DG
SEQRES 1 B 12 DC DG DC DG DA DA DT DT DC DG DC DG
HET BDR A 25 17
HET BDR B 26 17
HETNAM BDR BETA-D-RIBOFURANOSE
FORMUL 3 BDR 2(C5 H10 O5)
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 - 29 202 Bytes