Header list of 1bhr.pdb file
Complete list - 16 202 Bytes
HEADER DNA 10-JUN-98 1BHR
TITLE 2'-DEOXY-ISOGUANOSINE BASE PAIRED TO THYMIDINE, NMR, MINIMIZED AVERAGE
TITLE 2 STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DNA (5'-D(*CP*GP*CP*IGUP*AP*AP*TP*TP*TP*GP*CP*G)-3');
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: X IS ISOGUANOSINE
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DEOXYRIBONUCLEIC ACID, ISOGUANOSINE-THYMIDINE MISMATCH, DNA
EXPDTA SOLUTION NMR
AUTHOR H.ROBINSON,Y.-G.GAO,C.BAUER,C.ROBERTS,C.SWITZER,A.H.-J.WANG
REVDAT 5 16-FEB-22 1BHR 1 REMARK LINK
REVDAT 4 24-FEB-09 1BHR 1 VERSN
REVDAT 3 01-APR-03 1BHR 1 JRNL
REVDAT 2 25-NOV-98 1BHR 3 HET COMPND REMARK TITLE
REVDAT 2 2 3 HETATM EXPDTA MODRES TER
REVDAT 2 3 3 LINK ATOM SOURCE SEQRES
REVDAT 2 4 3 FORMUL JRNL CONECT HETNAM
REVDAT 1 04-NOV-98 1BHR 0
JRNL AUTH H.ROBINSON,Y.G.GAO,C.BAUER,C.ROBERTS,C.SWITZER,A.H.WANG
JRNL TITL 2'-DEOXYISOGUANOSINE ADOPTS MORE THAN ONE TAUTOMER TO FORM
JRNL TITL 2 BASE PAIRS WITH THYMIDINE OBSERVED BY HIGH-RESOLUTION
JRNL TITL 3 CRYSTAL STRUCTURE ANALYSIS.
JRNL REF BIOCHEMISTRY V. 37 10897 1998
JRNL REFN ISSN 0006-2960
JRNL PMID 9692982
JRNL DOI 10.1021/BI980818L
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: MINIMIZATION OF MODEL AGAINST OBSERVED
REMARK 3 1H NOE'S
REMARK 4
REMARK 4 1BHR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000171772.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 275
REMARK 210 PH : 7.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : VXR500
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : X-PLOR 3.1
REMARK 210 METHOD USED : CONJUGATE GRADIENT MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 2
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : CONVERGENCE
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: THE STRUCTURE IS BASED ON OBSERVED 1H NOE'S
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: 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 DC A 1 C5' DC A 1 C4' 0.048
REMARK 500 DT A 7 C5 DT A 7 C7 0.044
REMARK 500 DT A 8 C5 DT A 8 C7 0.041
REMARK 500 DT A 9 C5 DT A 9 C7 0.040
REMARK 500 DC B 13 C5' DC B 13 C4' 0.048
REMARK 500 DT B 19 C5 DT B 19 C7 0.045
REMARK 500 DT B 20 C5 DT B 20 C7 0.040
REMARK 500 DT B 21 C5 DT B 21 C7 0.042
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 DA A 6 O4' - C1' - N9 ANGL. DEV. = -5.5 DEGREES
REMARK 500 DT A 7 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DT A 8 O4' - C1' - N1 ANGL. DEV. = 4.7 DEGREES
REMARK 500 DG A 12 O4' - C1' - N9 ANGL. DEV. = 6.7 DEGREES
REMARK 500 DA B 18 O4' - C1' - N9 ANGL. DEV. = -5.3 DEGREES
REMARK 500 DT B 19 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 DT B 20 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 DG B 24 O4' - C1' - N9 ANGL. DEV. = 6.8 DEGREES
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 DG A 2 0.07 SIDE CHAIN
REMARK 500 DC A 11 0.10 SIDE CHAIN
REMARK 500 DG A 12 0.10 SIDE CHAIN
REMARK 500 DG B 14 0.07 SIDE CHAIN
REMARK 500 DC B 23 0.11 SIDE CHAIN
REMARK 500 DG B 24 0.10 SIDE CHAIN
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1BHR A 1 12 PDB 1BHR 1BHR 1 12
DBREF 1BHR B 13 24 PDB 1BHR 1BHR 13 24
SEQRES 1 A 12 DC DG DC IGU DA DA DT DT DT DG DC DG
SEQRES 1 B 12 DC DG DC IGU DA DA DT DT DT DG DC DG
MODRES 1BHR IGU A 4 DG 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE
MODRES 1BHR IGU B 16 DG 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE
HET IGU A 4 33
HET IGU B 16 33
HETNAM IGU 2'-DEOXYISOGUANINE-5'-MONOPHOSPHATE
FORMUL 1 IGU 2(C10 H14 N5 O7 P)
LINK O3' DC A 3 P IGU A 4 1555 1555 1.62
LINK O3' IGU A 4 P DA A 5 1555 1555 1.62
LINK O3' DC B 15 P IGU B 16 1555 1555 1.62
LINK O3' IGU B 16 P DA B 17 1555 1555 1.62
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 - 16 202 Bytes