Header list of 1r4e.pdb file
Complete list - 25 20 Bytes
HEADER DNA 06-OCT-03 1R4E
TITLE SOLUTION STRUCTURE OF THE COMPLEX FORMED BETWEEN A LEFT-HANDED WEDGE-
TITLE 2 SHAPED SPIROCYCLIC MOLECULE AND BULGED DNA
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*AP*CP*GP*CP*AP*GP*TP*TP*CP*GP*GP*AP*C)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: 5'-D(*GP*TP*CP*CP*GP*AP*TP*GP*CP*GP*TP*G)-3';
COMPND 7 CHAIN: B;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: THIS SEQUENCE WAS SYNTHESIZED BY DNA SYNTHESIZER.;
SOURCE 4 MOL_ID: 2;
SOURCE 5 SYNTHETIC: YES;
SOURCE 6 OTHER_DETAILS: THIS SEQUENCE WAS SYNTHESIZED BY DNA SYNTHESIZER.
KEYWDS WEDGE-SHAPED SPIROCYCLIC ENANTIOMER-BULGED DNA COMPLEX, DNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR G.S.HWANG,G.B.JONES,I.H.GOLDBERG
REVDAT 4 24-NOV-10 1R4E 1 MODEL
REVDAT 3 24-FEB-09 1R4E 1 VERSN
REVDAT 2 25-MAY-04 1R4E 1 HET
REVDAT 1 27-APR-04 1R4E 0
JRNL AUTH G.S.HWANG,G.B.JONES,I.H.GOLDBERG
JRNL TITL STEREOCHEMICAL CONTROL OF SMALL MOLECULE BINDING TO BULGED
JRNL TITL 2 DNA: COMPARISON OF STRUCTURES OF SPIROCYCLIC
JRNL TITL 3 ENANTIOMER-BULGED DNA COMPLEXES.
JRNL REF BIOCHEMISTRY V. 43 641 2004
JRNL REFN ISSN 0006-2960
JRNL PMID 14730968
JRNL DOI 10.1021/BI035824I
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : CNS 1.0
REMARK 3 AUTHORS : BRUNGER, A.T. ET AL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF
REMARK 3 427 NOE RESTRAINTS AND 166 DIHEDRAL ANGLE RESTRAINTS.
REMARK 4
REMARK 4 1R4E COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 14-OCT-03.
REMARK 100 THE RCSB ID CODE IS RCSB020422.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 0.1M NACL, 10MM SODIUM PHOSPHATE
REMARK 210 AND 0.1MM EDTA BUFFER
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 1.2 MM ENT-DDI-BULGED DNA
REMARK 210 COMPLEX, 0.1M NACL, 10MM SODIUM
REMARK 210 PHOSPHATE AND 0.1MM EDTA BUFFER,
REMARK 210 90% H2O/10% D2O, 99.96% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY; H-
REMARK 210 P CPSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ; 750 MHZ; 500 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NMRPIPE 2002.044.17.08, SPARKY
REMARK 210 3.106
REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED
REMARK 210 ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 10
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES
REMARK 210 SUBMITTED
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING 2D HOMONUCLEAR AND
REMARK 210 HETERONUCLEAR TECHNIQUES.
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 H2'' DT A 8 OP2 DT A 9 1.51
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 DDI A 15
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1P96 RELATED DB: PDB
REMARK 900 THE COMPLEXED STRUCTURE OF THE BULGE DNA AND RIGHT-HANDED
REMARK 900 SPICYCLIC COMPOUND
DBREF 1R4E A 1 14 PDB 1R4E 1R4E 1 14
DBREF 1R4E B 1 12 PDB 1R4E 1R4E 1 12
SEQRES 1 A 14 DC DA DC DG DC DA DG DT DT DC DG DG DA
SEQRES 2 A 14 DC
SEQRES 1 B 12 DG DT DC DC DG DA DT DG DC DG DT DG
HET DDI A 15 70
HETNAM DDI SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-
HETNAM 2 DDI B]NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-
HETNAM 3 DDI GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,
HETNAM 4 DDI 3'AS,10'AR)-(9CI)
FORMUL 3 DDI C31 H31 N O7
SITE 1 AC1 4 DA A 6 DT A 9 DA B 6 DT B 7
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