Header list of 1xce.pdb file
Complete list - 6 20 Bytes
HEADER DNA 01-SEP-04 1XCE TITLE HELICA STRUCTURE OF DNA BY DESIGN: THE T(GGGG)T HEXAD ALIGNMENT CAVEAT 1XCE DG A 4 HAS WRONG CHIRALITY AT ATOM C4' DG B 4 HAS WRONG CAVEAT 2 1XCE CHIRALITY AT ATOM C4' DG C 4 HAS WRONG CHIRALITY AT ATOM CAVEAT 3 1XCE C4' DG D 4 HAS WRONG CHIRALITY AT ATOM C4' CHIRALITY ERROR CAVEAT 4 1XCE AT G4 COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D(*GP*CP*GP*GP*TP*TP*GP*GP*AP*T)-3'; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 4 ORGANISM_COMMON: HUMAN; SOURCE 5 ORGANISM_TAXID: 9606; SOURCE 6 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN HOMO SAPIENS SOURCE 7 (HUMANS) KEYWDS DNA QUADRUPLEX, HEXAD, DNA EXPDTA SOLUTION NMR AUTHOR M.WEBBA DA SILVA REVDAT 4 06-JUN-18 1XCE 1 CAVEAT SOURCE REMARK REVDAT 3 24-FEB-09 1XCE 1 VERSN REVDAT 2 15-MAR-05 1XCE 1 JRNL REVDAT 1 08-FEB-05 1XCE 0 JRNL AUTH M.WEBBA DA SILVA JRNL TITL EXPERIMENTAL DEMONSTRATION OF T:(G:G:G):T HEXAD AND T:A:A:T JRNL TITL 2 TETRAD ALIGNMENTS WITHIN A DNA QUADRUPLEX STEM JRNL REF BIOCHEMISTRY V. 44 3754 2005 JRNL REFN ISSN 0006-2960 JRNL PMID 15751952 JRNL DOI 10.1021/BI0478190 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 2.1, XPLOR-NIH 2.9.7 REMARK 3 AUTHORS : BRUNGER (X-PLOR), BRUNGER/SCHWIETERS (XPLOR-NIH) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1XCE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 07-SEP-04. REMARK 100 THE DEPOSITION ID IS D_1000030199. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293; 273 REMARK 210 PH : 6.8; 6.8 REMARK 210 IONIC STRENGTH : 100 MM NACL; 100 MM NACL REMARK 210 PRESSURE : NORMAL; NORMAL REMARK 210 SAMPLE CONTENTS : SYNTHESIZED BY SOLID PHASE REMARK 210 PHOSPHORAMIDITE METHODS, REMARK 210 PHOSPHATE BUFFER PH 6.8, H2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; 2D TOCSY; 2D NOESY; REMARK 210 1H,15N HSQC; 31P,1H HETCOR; JR- REMARK 210 NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION REMARK 210 ANGLE DYNAMICS, MOLECULAR REMARK 210 DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 15 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THE STRUCTURE WAS DETERMINE USING STANDARD AND NON REMARK 210 -STANDARD HOMO- AND HETERONUCLEAR NMR 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: 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 O3' DT A 6 H5' DG A 7 1.37 REMARK 500 O5' DG B 1 HO5' DG C 1 1.38 REMARK 500 HO5' DG A 1 O5' DG D 1 1.45 REMARK 500 H3 DT A 10 O4 DT B 10 1.57 REMARK 500 H22 DG C 7 OP2 DC D 2 1.60 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 DG A 1 C2' DG A 1 C1' -0.087 REMARK 500 DG A 1 C8 DG A 1 N9 -0.061 REMARK 500 DC A 2 N1 DC A 2 C6 -0.039 REMARK 500 DG A 3 C8 DG A 3 N9 -0.045 REMARK 500 DG A 4 C4' DG A 4 C3' -0.080 REMARK 500 DG A 4 C3' DG A 4 C2' -0.054 REMARK 500 DG A 4 N9 DG A 4 C4 0.053 REMARK 500 DT A 5 C4' DT A 5 C3' -0.062 REMARK 500 DT A 6 C2 DT A 6 N3 0.054 REMARK 500 DT A 6 C5 DT A 6 C6 -0.081 REMARK 500 DT A 6 C6 DT A 6 N1 -0.131 REMARK 500 DT A 6 C5 DT A 6 C7 -0.094 REMARK 500 DG A 7 C8 DG A 7 N9 -0.067 REMARK 500 DG A 8 C2' DG A 8 C1' -0.068 REMARK 500 DG A 8 C8 DG A 8 N9 -0.067 REMARK 500 DA A 9 C3' DA A 9 C2' -0.057 REMARK 500 DT A 10 C4' DT A 10 C3' -0.080 REMARK 500 DT A 10 C5 DT A 10 C6 -0.074 REMARK 500 DT A 10 C6 DT A 10 N1 -0.052 REMARK 500 DT B 5 C5 DT B 5 C7 0.049 REMARK 500 DT B 6 C6 DT B 6 N1 -0.056 REMARK 500 DT C 6 C2' DT C 6 C1' -0.061 REMARK 500 DT C 6 C6 DT C 6 N1 -0.083 REMARK 500 DT D 6 C6 DT D 6 N1 -0.054 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 DG A 1 C4' - C3' - C2' ANGL. DEV. = -10.5 DEGREES REMARK 500 DG A 1 O4' - C1' - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 DG A 1 C5 - N7 - C8 ANGL. DEV. = -4.7 DEGREES REMARK 500 DG A 1 C3' - O3' - P ANGL. DEV. = 15.9 DEGREES REMARK 500 DC A 2 O4' - C4' - C3' ANGL. DEV. = -5.1 DEGREES REMARK 500 DC A 2 C4' - C3' - C2' ANGL. DEV. = -5.7 DEGREES REMARK 500 DC A 2 O4' - C1' - C2' ANGL. DEV. = -8.4 DEGREES REMARK 500 DC A 2 O4' - C1' - N1 ANGL. DEV. = 5.6 DEGREES REMARK 500 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.4 DEGREES REMARK 500 DC A 2 N3 - C4 - C5 ANGL. DEV. = -5.3 DEGREES REMARK 500 DC A 2 N1 - C2 - O2 ANGL. DEV. = 3.7 DEGREES REMARK 500 DC A 2 C5 - C4 - N4 ANGL. DEV. = 4.7 DEGREES REMARK 500 DG A 3 C5' - C4' - O4' ANGL. DEV. = 7.2 DEGREES REMARK 500 DG A 3 C1' - O4' - C4' ANGL. DEV. = -8.3 DEGREES REMARK 500 DG A 3 O4' - C1' - C2' ANGL. DEV. = -8.4 DEGREES REMARK 500 DG A 3 O4' - C1' - N9 ANGL. DEV. = -7.2 DEGREES REMARK 500 DG A 3 C2 - N3 - C4 ANGL. DEV. = -3.2 DEGREES REMARK 500 DG A 3 C5 - N7 - C8 ANGL. DEV. = -3.3 DEGREES REMARK 500 DG A 3 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 DG A 3 C6 - C5 - N7 ANGL. DEV. = -3.6 DEGREES REMARK 500 DG A 4 C4' - C3' - C2' ANGL. DEV. = -8.4 DEGREES REMARK 500 DG A 4 O4' - C1' - C2' ANGL. DEV. = -12.8 DEGREES REMARK 500 DG A 4 O4' - C1' - N9 ANGL. DEV. = 5.3 DEGREES REMARK 500 DG A 4 N3 - C4 - C5 ANGL. DEV. = -3.5 DEGREES REMARK 500 DG A 4 N3 - C4 - N9 ANGL. DEV. = 4.3 DEGREES REMARK 500 DG A 4 C4 - N9 - C1' ANGL. DEV. = 8.6 DEGREES REMARK 500 DG A 4 C3' - O3' - P ANGL. DEV. = -10.3 DEGREES REMARK 500 DT A 5 P - O5' - C5' ANGL. DEV. = -17.1 DEGREES REMARK 500 DT A 5 C1' - O4' - C4' ANGL. DEV. = -6.2 DEGREES REMARK 500 DT A 5 C4' - C3' - C2' ANGL. DEV. = -5.3 DEGREES REMARK 500 DT A 5 C3' - C2' - C1' ANGL. DEV. = -9.6 DEGREES REMARK 500 DT A 5 O4' - C1' - C2' ANGL. DEV. = -8.1 DEGREES REMARK 500 DT A 5 O4' - C1' - N1 ANGL. DEV. = 6.7 DEGREES REMARK 500 DT A 5 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES REMARK 500 DT A 6 O4' - C4' - C3' ANGL. DEV. = -10.6 DEGREES REMARK 500 DT A 6 C4' - C3' - C2' ANGL. DEV. = -5.3 DEGREES REMARK 500 DT A 6 C3' - C2' - C1' ANGL. DEV. = 8.6 DEGREES REMARK 500 DT A 6 O4' - C1' - C2' ANGL. DEV. = -28.5 DEGREES REMARK 500 DT A 6 N1 - C1' - C2' ANGL. DEV. = -17.6 DEGREES REMARK 500 DT A 6 O4' - C1' - N1 ANGL. DEV. = 13.1 DEGREES REMARK 500 DT A 6 C2 - N3 - C4 ANGL. DEV. = -4.5 DEGREES REMARK 500 DT A 6 N3 - C4 - C5 ANGL. DEV. = -4.2 DEGREES REMARK 500 DT A 6 C4 - C5 - C6 ANGL. DEV. = 7.7 DEGREES REMARK 500 DT A 6 N3 - C4 - O4 ANGL. DEV. = 4.0 DEGREES REMARK 500 DT A 6 C4 - C5 - C7 ANGL. DEV. = 10.5 DEGREES REMARK 500 DT A 6 C6 - C5 - C7 ANGL. DEV. = -18.4 DEGREES REMARK 500 DT A 6 C6 - N1 - C1' ANGL. DEV. = -15.6 DEGREES REMARK 500 DT A 6 C2 - N1 - C1' ANGL. DEV. = 14.6 DEGREES REMARK 500 DG A 7 P - O5' - C5' ANGL. DEV. = -16.1 DEGREES REMARK 500 DG A 7 C4' - C3' - C2' ANGL. DEV. = -5.9 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 183 ANGLE DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL DBREF 1XCE A 1 10 PDB 1XCE 1XCE 1 10 DBREF 1XCE B 1 10 PDB 1XCE 1XCE 1 10 DBREF 1XCE C 1 10 PDB 1XCE 1XCE 1 10 DBREF 1XCE D 1 10 PDB 1XCE 1XCE 1 10 SEQRES 1 A 10 DG DC DG DG DT DT DG DG DA DT SEQRES 1 B 10 DG DC DG DG DT DT DG DG DA DT SEQRES 1 C 10 DG DC DG DG DT DT DG DG DA DT SEQRES 1 D 10 DG DC DG DG DT DT DG DG DA DT 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 - 6 20 Bytes