Header list of 1jjp.pdb file
Complete list - 23 20 Bytes
HEADER DNA 09-JUL-01 1JJP
TITLE A(GGGG) PENTAD-CONTAINING DIMERIC DNA QUADRUPLEX INVOLVING STACKED
TITLE 2 G(ANTI)G(ANTI)G(ANTI)G(SYN) TETRADS
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*GP*GP*GP*AP*GP*GP*TP*TP*TP*GP*GP*GP*AP*T)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: SYNTHESIZED ON AN APPLIED BIOSYSTEMS 392 DNA
SOURCE 4 SYNTHESIZER
KEYWDS A(GGGG) PENTAD, DIMERIC QUADRUPLEX, DOUBLE CHAIN REVERSAL LOOP,
KEYWDS 2 G(ANTI)G(ANTI)G(ANTI)G(SYN) TETRADS, V-SHAPED LOOP AND SCAFFOLD, DNA
EXPDTA SOLUTION NMR
NUMMDL 8
AUTHOR N.ZHANG,A.GORIN,A.MAJUMDAR,A.KETTANI,N.CHERNICHENKO,E.SKRIPKIN,
AUTHOR 2 D.J.PATEL
REVDAT 4 23-FEB-22 1JJP 1 REMARK
REVDAT 3 24-FEB-09 1JJP 1 VERSN
REVDAT 2 01-APR-03 1JJP 1 JRNL
REVDAT 1 19-SEP-01 1JJP 0
JRNL AUTH N.ZHANG,A.GORIN,A.MAJUMDAR,A.KETTANI,N.CHERNICHENKO,
JRNL AUTH 2 E.SKRIPKIN,D.J.PATEL
JRNL TITL V-SHAPED SCAFFOLD: A NEW ARCHITECTURAL MOTIF IDENTIFIED IN
JRNL TITL 2 AN A X (G X G X G X G) PENTAD-CONTAINING DIMERIC DNA
JRNL TITL 3 QUADRUPLEX INVOLVING STACKED G(ANTI) X G(ANTI) X G(ANTI) X
JRNL TITL 4 G(SYN) TETRADS.
JRNL REF J.MOL.BIOL. V. 311 1063 2001
JRNL REFN ISSN 0022-2836
JRNL PMID 11531340
JRNL DOI 10.1006/JMBI.2001.4916
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.91
REMARK 3 AUTHORS : A. BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: DESCRIBED IN THE PRIMARY CITATION
REMARK 4
REMARK 4 1JJP COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUL-01.
REMARK 100 THE DEPOSITION ID IS D_1000013852.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 273
REMARK 210 PH : 6.6
REMARK 210 IONIC STRENGTH : 100MM NACL, 2MM PHOSPHATE
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 100MM NACL, 2MM PHOSPHATE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; COSY, TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITY
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 2000
REMARK 210 METHOD USED : SIMULATED ANNEALING IN TORSIONAL
REMARK 210 ANGLE SPACE
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 8
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 8
REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES
REMARK 210 SUBMITTED
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 3
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 O2 DT A 8 H61 DA A 13 1.42
REMARK 500 O2 DT B 8 H61 DA B 13 1.42
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 DG A 1 C3' DG A 1 C2' 0.085
REMARK 500 1 DT A 8 C3' DT A 8 C2' -0.074
REMARK 500 1 DT A 14 C5 DT A 14 C7 0.061
REMARK 500 1 DG B 1 C3' DG B 1 C2' 0.086
REMARK 500 1 DT B 8 C3' DT B 8 C2' -0.074
REMARK 500 1 DT B 14 C5 DT B 14 C7 0.060
REMARK 500 2 DG A 1 C3' DG A 1 C2' 0.089
REMARK 500 2 DT A 8 C3' DT A 8 C2' -0.049
REMARK 500 2 DT A 14 C5 DT A 14 C7 0.041
REMARK 500 2 DG B 1 C3' DG B 1 C2' 0.089
REMARK 500 2 DT B 8 C3' DT B 8 C2' -0.048
REMARK 500 2 DT B 14 C5 DT B 14 C7 0.040
REMARK 500 3 DG A 1 C3' DG A 1 C2' 0.094
REMARK 500 3 DT A 7 C5 DT A 7 C7 0.049
REMARK 500 3 DG B 1 C3' DG B 1 C2' 0.093
REMARK 500 3 DT B 7 C5 DT B 7 C7 0.050
REMARK 500 4 DG A 1 C3' DG A 1 C2' 0.089
REMARK 500 4 DT A 8 C3' DT A 8 C2' -0.050
REMARK 500 4 DT A 14 C5 DT A 14 C7 0.036
REMARK 500 4 DG B 1 C3' DG B 1 C2' 0.090
REMARK 500 4 DT B 8 C3' DT B 8 C2' -0.051
REMARK 500 4 DT B 14 C5 DT B 14 C7 0.037
REMARK 500 5 DG A 1 C3' DG A 1 C2' 0.104
REMARK 500 5 DA A 4 C5' DA A 4 C4' 0.046
REMARK 500 5 DT A 8 C3' DT A 8 C2' -0.048
REMARK 500 5 DG B 1 C3' DG B 1 C2' 0.103
REMARK 500 5 DA B 4 C5' DA B 4 C4' 0.045
REMARK 500 5 DT B 8 C3' DT B 8 C2' -0.049
REMARK 500 6 DG A 1 C3' DG A 1 C2' 0.088
REMARK 500 6 DT A 14 C5 DT A 14 C7 0.042
REMARK 500 6 DG B 1 C3' DG B 1 C2' 0.088
REMARK 500 6 DT B 14 C5 DT B 14 C7 0.042
REMARK 500 7 DG A 1 C3' DG A 1 C2' 0.099
REMARK 500 7 DT A 8 C3' DT A 8 C2' -0.062
REMARK 500 7 DT A 14 C5 DT A 14 C7 0.057
REMARK 500 7 DG B 1 C3' DG B 1 C2' 0.098
REMARK 500 7 DT B 8 C3' DT B 8 C2' -0.063
REMARK 500 7 DT B 14 C5 DT B 14 C7 0.056
REMARK 500 8 DG A 1 C3' DG A 1 C2' 0.105
REMARK 500 8 DT A 9 C5 DT A 9 C7 0.037
REMARK 500 8 DT A 14 C5 DT A 14 C7 0.050
REMARK 500 8 DG B 1 C3' DG B 1 C2' 0.105
REMARK 500 8 DT B 9 C5 DT B 9 C7 0.036
REMARK 500 8 DT B 14 C5 DT B 14 C7 0.048
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 C5' - C4' - C3' ANGL. DEV. = 8.1 DEGREES
REMARK 500 1 DG A 1 C1' - O4' - C4' ANGL. DEV. = -8.4 DEGREES
REMARK 500 1 DG A 1 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DG A 1 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DA A 4 C1' - O4' - C4' ANGL. DEV. = 6.4 DEGREES
REMARK 500 1 DA A 4 O4' - C1' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DG A 5 C5' - C4' - O4' ANGL. DEV. = 8.8 DEGREES
REMARK 500 1 DG A 5 O4' - C1' - C2' ANGL. DEV. = -6.4 DEGREES
REMARK 500 1 DG A 5 N3 - C2 - N2 ANGL. DEV. = -6.8 DEGREES
REMARK 500 1 DG A 6 C1' - O4' - C4' ANGL. DEV. = -7.0 DEGREES
REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DT A 7 C4 - C5 - C7 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DT A 7 C6 - C5 - C7 ANGL. DEV. = -4.4 DEGREES
REMARK 500 1 DT A 8 O4' - C1' - N1 ANGL. DEV. = 9.2 DEGREES
REMARK 500 1 DT A 8 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DT A 8 C3' - O3' - P ANGL. DEV. = 12.1 DEGREES
REMARK 500 1 DT A 9 C3' - C2' - C1' ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DG A 10 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DG A 11 C3' - C2' - C1' ANGL. DEV. = -6.2 DEGREES
REMARK 500 1 DG A 11 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DG A 11 C3' - O3' - P ANGL. DEV. = 8.5 DEGREES
REMARK 500 1 DA A 13 O4' - C4' - C3' ANGL. DEV. = -5.1 DEGREES
REMARK 500 1 DA A 13 O4' - C1' - N9 ANGL. DEV. = 6.8 DEGREES
REMARK 500 1 DT A 14 O4' - C4' - C3' ANGL. DEV. = -4.0 DEGREES
REMARK 500 1 DG B 1 C5' - C4' - C3' ANGL. DEV. = 8.1 DEGREES
REMARK 500 1 DG B 1 C1' - O4' - C4' ANGL. DEV. = -8.4 DEGREES
REMARK 500 1 DG B 1 O4' - C1' - C2' ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DG B 1 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 1 DA B 4 C1' - O4' - C4' ANGL. DEV. = 6.4 DEGREES
REMARK 500 1 DA B 4 O4' - C1' - C2' ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DG B 5 C5' - C4' - O4' ANGL. DEV. = 8.8 DEGREES
REMARK 500 1 DG B 5 O4' - C1' - C2' ANGL. DEV. = -6.4 DEGREES
REMARK 500 1 DG B 5 N3 - C2 - N2 ANGL. DEV. = -6.8 DEGREES
REMARK 500 1 DG B 6 C1' - O4' - C4' ANGL. DEV. = -6.9 DEGREES
REMARK 500 1 DG B 6 O4' - C1' - N9 ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DT B 7 C4 - C5 - C7 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DT B 7 C6 - C5 - C7 ANGL. DEV. = -4.4 DEGREES
REMARK 500 1 DT B 8 O4' - C1' - N1 ANGL. DEV. = 9.2 DEGREES
REMARK 500 1 DT B 8 C6 - C5 - C7 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DT B 8 C3' - O3' - P ANGL. DEV. = 12.1 DEGREES
REMARK 500 1 DT B 9 C3' - C2' - C1' ANGL. DEV. = -5.0 DEGREES
REMARK 500 1 DG B 10 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 1 DG B 11 C3' - C2' - C1' ANGL. DEV. = -6.3 DEGREES
REMARK 500 1 DG B 11 O4' - C1' - N9 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DG B 11 C3' - O3' - P ANGL. DEV. = 8.6 DEGREES
REMARK 500 1 DA B 13 O4' - C4' - C3' ANGL. DEV. = -5.1 DEGREES
REMARK 500 1 DA B 13 O4' - C1' - N9 ANGL. DEV. = 6.7 DEGREES
REMARK 500 1 DT B 14 O4' - C4' - C3' ANGL. DEV. = -4.0 DEGREES
REMARK 500 2 DG A 1 O4' - C4' - C3' ANGL. DEV. = -4.3 DEGREES
REMARK 500 2 DG A 1 C1' - O4' - C4' ANGL. DEV. = -10.3 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 447 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1JJP A 1 14 PDB 1JJP 1JJP 1 14
DBREF 1JJP B 1 14 PDB 1JJP 1JJP 1 14
SEQRES 1 A 14 DG DG DG DA DG DG DT DT DT DG DG DG DA
SEQRES 2 A 14 DT
SEQRES 1 B 14 DG DG DG DA DG DG DT DT DT DG DG DG DA
SEQRES 2 B 14 DT
CRYST1 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