Header list of 1aff.pdb file
Complete list - 16 20 Bytes
HEADER DNA 06-MAR-97 1AFF
TITLE DNA QUADRUPLEX CONTAINING GGGG TETRADS AND (T.A).A TRIADS, NMR, 8
TITLE 2 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: QUADRUPLEX DNA (5'-D(TP*AP*GP*G)-3');
COMPND 3 CHAIN: A, B, C, D;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: TRUNCATED BIOLOGICAL SEQUENCE
KEYWDS DNA-QUADRUPLEX, (T.A).A BASE TRIAD, BOMBYX MORI TELOMERIQUE SINGLE
KEYWDS 2 REPEAT, T-A PLATFORM, DEOXYRIBONUCLEIC ACID, DNA
EXPDTA SOLUTION NMR
NUMMDL 8
AUTHOR A.KETTANI,S.BOUAZIZ,W.WANG,R.A.JONES,D.J.PATEL
REVDAT 3 16-FEB-22 1AFF 1 REMARK
REVDAT 2 24-FEB-09 1AFF 1 VERSN
REVDAT 1 20-AUG-97 1AFF 0
JRNL AUTH A.KETTANI,S.BOUAZIZ,W.WANG,R.A.JONES,D.J.PATEL
JRNL TITL BOMBYX MORI SINGLE REPEAT TELOMERIC DNA SEQUENCE FORMS A
JRNL TITL 2 G-QUADRUPLEX CAPPED BY BASE TRIADS.
JRNL REF NAT.STRUCT.BIOL. V. 4 382 1997
JRNL REFN ISSN 1072-8368
JRNL PMID 9145109
JRNL DOI 10.1038/NSB0597-382
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 1AFF COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000170749.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 277
REMARK 210 PH : 6.2
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; COSY; TOCSY; 1H-31P COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR
REMARK 210 METHOD USED : DISTANCE GEOMETRY AND SIMULATED
REMARK 210 ANNEALING, DISTANCE RESTRAINED
REMARK 210 MOLECULAR DYNAMICS REFINEMENT
REMARK 210 AND RELAXATION MATRIX INTENSITY
REMARK 210 REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 8
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST ENERGY AND LEAST RESTRAINT
REMARK 210 VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: STRUCTURE DETERMINED USING NMR EXPERIMENTS IN D2O: NOESY,
REMARK 210 COSY, TOCSY AND 1H-31P COSY. NOESY BUILDUP AT 50, 100, 150, 200
REMARK 210 AND 300 MS. NMR EXPERIMENTS IN H2O: NOESY (60, 120 AND 200 MS)
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: TETRAMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D
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 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 1 DT A 1 C5 DT A 1 C7 0.038
REMARK 500 1 DA A 2 N9 DA A 2 C4 -0.045
REMARK 500 1 DT B 1 C5' DT B 1 C4' 0.078
REMARK 500 1 DA B 2 C5' DA B 2 C4' 0.101
REMARK 500 1 DA B 2 C4' DA B 2 C3' 0.071
REMARK 500 1 DA B 2 C2' DA B 2 C1' -0.087
REMARK 500 1 DA B 2 C8 DA B 2 N9 -0.056
REMARK 500 1 DG B 4 C5' DG B 4 C4' 0.050
REMARK 500 1 DT C 1 C2' DT C 1 C1' 0.065
REMARK 500 1 DT C 1 C5 DT C 1 C7 0.038
REMARK 500 1 DG C 3 C6 DG C 3 N1 -0.042
REMARK 500 1 DT D 1 C5' DT D 1 C4' 0.088
REMARK 500 1 DA D 2 C5' DA D 2 C4' 0.100
REMARK 500 1 DA D 2 C4' DA D 2 C3' 0.087
REMARK 500 1 DG D 4 C5' DG D 4 C4' 0.050
REMARK 500 2 DT A 1 C2' DT A 1 C1' 0.120
REMARK 500 2 DT A 1 O4' DT A 1 C4' -0.069
REMARK 500 2 DA A 2 C5' DA A 2 C4' 0.075
REMARK 500 2 DT B 1 C5' DT B 1 C4' 0.102
REMARK 500 2 DT B 1 C5 DT B 1 C7 0.039
REMARK 500 2 DA B 2 C5' DA B 2 C4' 0.069
REMARK 500 2 DA B 2 C4' DA B 2 C3' 0.075
REMARK 500 2 DA B 2 N9 DA B 2 C4 0.040
REMARK 500 2 DG B 4 C5' DG B 4 C4' 0.070
REMARK 500 2 DT C 1 C2' DT C 1 C1' 0.060
REMARK 500 2 DT D 1 C5' DT D 1 C4' 0.096
REMARK 500 2 DT D 1 C5 DT D 1 C7 0.037
REMARK 500 2 DA D 2 C5' DA D 2 C4' 0.082
REMARK 500 2 DA D 2 C4' DA D 2 C3' 0.085
REMARK 500 2 DA D 2 C2' DA D 2 C1' -0.074
REMARK 500 2 DA D 2 C8 DA D 2 N9 -0.050
REMARK 500 2 DG D 4 C5' DG D 4 C4' 0.069
REMARK 500 3 DT A 1 C5 DT A 1 C7 0.042
REMARK 500 3 DA A 2 N9 DA A 2 C4 -0.039
REMARK 500 3 DT B 1 C5' DT B 1 C4' 0.098
REMARK 500 3 DT B 1 C5 DT B 1 C7 0.053
REMARK 500 3 DA B 2 C5' DA B 2 C4' 0.062
REMARK 500 3 DA B 2 C2' DA B 2 C1' -0.067
REMARK 500 3 DG B 4 C5' DG B 4 C4' 0.059
REMARK 500 3 DT C 1 C5 DT C 1 C7 0.039
REMARK 500 3 DT D 1 C5' DT D 1 C4' 0.105
REMARK 500 3 DT D 1 C5 DT D 1 C7 0.039
REMARK 500 3 DA D 2 C5' DA D 2 C4' 0.064
REMARK 500 3 DA D 2 N9 DA D 2 C4 0.036
REMARK 500 3 DG D 4 C5' DG D 4 C4' 0.064
REMARK 500 4 DA A 2 N9 DA A 2 C4 -0.047
REMARK 500 4 DG A 4 O3' DG A 4 C3' -0.075
REMARK 500 4 DT B 1 C5' DT B 1 C4' 0.056
REMARK 500 4 DT B 1 C5 DT B 1 C7 -0.346
REMARK 500 4 DA B 2 C5' DA B 2 C4' 0.111
REMARK 500
REMARK 500 THIS ENTRY HAS 121 BOND DEVIATIONS.
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 DT A 1 N1 - C1' - C2' ANGL. DEV. = 10.8 DEGREES
REMARK 500 1 DT A 1 O4' - C1' - N1 ANGL. DEV. = 8.1 DEGREES
REMARK 500 1 DT A 1 N3 - C2 - O2 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DT A 1 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DG A 3 C4' - C3' - C2' ANGL. DEV. = -7.8 DEGREES
REMARK 500 1 DG A 3 O4' - C1' - C2' ANGL. DEV. = -7.5 DEGREES
REMARK 500 1 DG A 3 O4' - C1' - N9 ANGL. DEV. = -4.7 DEGREES
REMARK 500 1 DG A 4 C4' - C3' - C2' ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DG A 4 C3' - C2' - C1' ANGL. DEV. = -5.7 DEGREES
REMARK 500 1 DG A 4 O4' - C1' - N9 ANGL. DEV. = 7.4 DEGREES
REMARK 500 1 DT B 1 O4' - C1' - C2' ANGL. DEV. = -5.8 DEGREES
REMARK 500 1 DA B 2 O4' - C4' - C3' ANGL. DEV. = -4.4 DEGREES
REMARK 500 1 DA B 2 O4' - C1' - C2' ANGL. DEV. = -10.3 DEGREES
REMARK 500 1 DA B 2 O4' - C1' - N9 ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DA B 2 C3' - O3' - P ANGL. DEV. = 8.4 DEGREES
REMARK 500 1 DG B 3 C3' - O3' - P ANGL. DEV. = 9.2 DEGREES
REMARK 500 1 DG B 4 O4' - C4' - C3' ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 DG B 4 O4' - C1' - N9 ANGL. DEV. = 7.0 DEGREES
REMARK 500 1 DT C 1 O4' - C1' - N1 ANGL. DEV. = 7.3 DEGREES
REMARK 500 1 DT C 1 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DA C 2 C3' - O3' - P ANGL. DEV. = 9.1 DEGREES
REMARK 500 1 DG C 3 C5' - C4' - O4' ANGL. DEV. = 7.0 DEGREES
REMARK 500 1 DG C 3 C4' - C3' - C2' ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DG C 3 O4' - C1' - N9 ANGL. DEV. = -5.4 DEGREES
REMARK 500 1 DG C 4 C4' - C3' - C2' ANGL. DEV. = -6.3 DEGREES
REMARK 500 1 DG C 4 C3' - C2' - C1' ANGL. DEV. = -5.5 DEGREES
REMARK 500 1 DG C 4 O4' - C1' - N9 ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 DT D 1 O4' - C4' - C3' ANGL. DEV. = -3.0 DEGREES
REMARK 500 1 DT D 1 O4' - C1' - C2' ANGL. DEV. = -6.8 DEGREES
REMARK 500 1 DT D 1 O4' - C1' - N1 ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 DA D 2 O4' - C4' - C3' ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DA D 2 O4' - C1' - C2' ANGL. DEV. = -8.1 DEGREES
REMARK 500 1 DA D 2 O4' - C1' - N9 ANGL. DEV. = 13.1 DEGREES
REMARK 500 1 DA D 2 N7 - C8 - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 DA D 2 C3' - O3' - P ANGL. DEV. = 7.4 DEGREES
REMARK 500 1 DG D 3 C3' - O3' - P ANGL. DEV. = 10.2 DEGREES
REMARK 500 1 DG D 4 O4' - C1' - N9 ANGL. DEV. = 5.2 DEGREES
REMARK 500 2 DT A 1 N1 - C1' - C2' ANGL. DEV. = 10.4 DEGREES
REMARK 500 2 DT A 1 N3 - C2 - O2 ANGL. DEV. = -4.8 DEGREES
REMARK 500 2 DT A 1 C6 - C5 - C7 ANGL. DEV. = -4.7 DEGREES
REMARK 500 2 DA A 2 C5' - C4' - C3' ANGL. DEV. = 9.8 DEGREES
REMARK 500 2 DA A 2 O4' - C1' - N9 ANGL. DEV. = 5.8 DEGREES
REMARK 500 2 DG A 3 O4' - C1' - N9 ANGL. DEV. = -5.6 DEGREES
REMARK 500 2 DG A 3 C3' - O3' - P ANGL. DEV. = 7.9 DEGREES
REMARK 500 2 DG A 4 C4' - C3' - C2' ANGL. DEV. = -6.2 DEGREES
REMARK 500 2 DG A 4 O4' - C1' - N9 ANGL. DEV. = 2.2 DEGREES
REMARK 500 2 DG A 4 C5 - N7 - C8 ANGL. DEV. = -3.1 DEGREES
REMARK 500 2 DG A 4 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 2 DT B 1 O4' - C4' - C3' ANGL. DEV. = -3.8 DEGREES
REMARK 500 2 DT B 1 C5' - C4' - C3' ANGL. DEV. = 12.9 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 295 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1AFF A 1 4 PDB 1AFF 1AFF 1 4
DBREF 1AFF B 1 4 PDB 1AFF 1AFF 1 4
DBREF 1AFF C 1 4 PDB 1AFF 1AFF 1 4
DBREF 1AFF D 1 4 PDB 1AFF 1AFF 1 4
SEQRES 1 A 4 DT DA DG DG
SEQRES 1 B 4 DT DA DG DG
SEQRES 1 C 4 DT DA DG DG
SEQRES 1 D 4 DT DA DG DG
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 - 16 20 Bytes