Header list of 1i5v.pdb file
Complete list - 23 20 Bytes
HEADER DNA 01-MAR-01 1I5V
TITLE SOLUTION STRUCTURE OF 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL
TITLE 2 INTERCALATED IN THE DNA DUPLEX D(CGATCG)2
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*GP*AP*TP*CP*G)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DRUG-DNA COMPLEX, DOUBLE HELIX, DNA
EXPDTA SOLUTION NMR
NUMMDL 22
AUTHOR A.FAVIER,M.BLACKLEDGE,J.P.SIMORRE,D.MARION,J.C.DEBOUSY
REVDAT 5 23-FEB-22 1I5V 1 REMARK
REVDAT 4 24-FEB-09 1I5V 1 VERSN
REVDAT 3 01-APR-03 1I5V 1 JRNL
REVDAT 2 22-AUG-01 1I5V 1 JRNL
REVDAT 1 14-MAR-01 1I5V 0
JRNL AUTH A.FAVIER,M.BLACKLEDGE,J.P.SIMORRE,S.CROUZY,V.DABOUIS,
JRNL AUTH 2 A.GUEIFFIER,D.MARION,J.C.DEBOUZY
JRNL TITL SOLUTION STRUCTURE OF
JRNL TITL 2 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL INTERCALATED IN THE
JRNL TITL 3 DNA DUPLEX D(CGATCG)2.
JRNL REF BIOCHEMISTRY V. 40 8717 2001
JRNL REFN ISSN 0006-2960
JRNL PMID 11467931
JRNL DOI 10.1021/BI0024963
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : VNMR 6.A, DISCOVER
REMARK 3 AUTHORS : MOLECULAR SIMULATIONS INC. (DISCOVER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: CALCULATION FROM RANDOMIZED CARTESIAN
REMARK 3 COORDINATES
REMARK 4
REMARK 4 1I5V COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-MAR-01.
REMARK 100 THE DEPOSITION ID IS D_1000012942.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 7
REMARK 210 PH : 7
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2 MM 2-(PYRIDO[1,2-E]PURIN-4
REMARK 210 -YL)AMINO-ETHANOL, 2MM D(CGATCG)2 160 MM KCL, 0.15 MM EDTA, 20
REMARK 210 MM SODIUM PHOSPHATE; 2 MM 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-
REMARK 210 ETHANOL, 2MM D(CGATCG)2 160 MM KCL, 0.15 MM EDTA, 20 MM SODIUM
REMARK 210 PHOSPHATE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; TOCSY; 1H-1H
REMARK 210 CT COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ; 600 MHZ; 400 MHZ
REMARK 210 SPECTROMETER MODEL : INOVA; AMX
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN; BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX, INSIGHT 97, DISCOVER
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 22
REMARK 210 CONFORMERS, SELECTION CRITERIA : THE SUBMITTED CONFORMER MODELS
REMARK 210 ARE THE 22 STRUCTURES WITH THE
REMARK 210 LOWEST EXPERIMENTAL ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 12
REMARK 210
REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D
REMARK 210 HOMONUCLEAR 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 H3' DC A 1 H5'' DG A 2 1.35
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 DC A 1 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 1 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DT A 4 C6 - C5 - C7 ANGL. DEV. = -3.9 DEGREES
REMARK 500 1 DG A 6 O4' - C1' - N9 ANGL. DEV. = 2.4 DEGREES
REMARK 500 1 DG B 2 O4' - C1' - N9 ANGL. DEV. = 1.8 DEGREES
REMARK 500 1 DT B 4 O4' - C1' - N1 ANGL. DEV. = 2.0 DEGREES
REMARK 500 1 DG B 6 O4' - C1' - N9 ANGL. DEV. = 2.1 DEGREES
REMARK 500 2 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 2 DT A 4 O4' - C1' - N1 ANGL. DEV. = 2.8 DEGREES
REMARK 500 2 DC B 1 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 2 DG B 2 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 2 DT B 4 C1' - O4' - C4' ANGL. DEV. = -6.2 DEGREES
REMARK 500 2 DT B 4 O4' - C1' - N1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 3 DC A 1 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 3 DG A 2 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 3 DT A 4 O4' - C1' - N1 ANGL. DEV. = 2.4 DEGREES
REMARK 500 3 DG B 2 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 3 DT B 4 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 4 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 4 DT A 4 C6 - C5 - C7 ANGL. DEV. = -4.1 DEGREES
REMARK 500 4 DG A 6 C1' - O4' - C4' ANGL. DEV. = -6.1 DEGREES
REMARK 500 4 DG A 6 O4' - C1' - N9 ANGL. DEV. = 2.8 DEGREES
REMARK 500 4 DG B 2 O4' - C1' - N9 ANGL. DEV. = 2.3 DEGREES
REMARK 500 4 DA B 3 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 4 DT B 4 C1' - O4' - C4' ANGL. DEV. = -6.0 DEGREES
REMARK 500 4 DT B 4 O4' - C1' - N1 ANGL. DEV. = 5.2 DEGREES
REMARK 500 5 DC A 1 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 5 DT A 4 O4' - C1' - N1 ANGL. DEV. = 3.0 DEGREES
REMARK 500 5 DC B 1 O4' - C1' - N1 ANGL. DEV. = 1.8 DEGREES
REMARK 500 5 DG B 2 C1' - O4' - C4' ANGL. DEV. = -8.1 DEGREES
REMARK 500 5 DG B 2 O4' - C1' - N9 ANGL. DEV. = 2.9 DEGREES
REMARK 500 5 DT B 4 C1' - O4' - C4' ANGL. DEV. = -6.1 DEGREES
REMARK 500 5 DT B 4 O4' - C1' - N1 ANGL. DEV. = 5.3 DEGREES
REMARK 500 5 DC B 5 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 6 DT A 4 C1' - O4' - C4' ANGL. DEV. = -6.5 DEGREES
REMARK 500 6 DT A 4 O4' - C1' - N1 ANGL. DEV. = 5.7 DEGREES
REMARK 500 6 DC B 1 O4' - C1' - N1 ANGL. DEV. = 5.7 DEGREES
REMARK 500 6 DT B 4 O4' - C1' - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 6 DT B 4 C6 - C5 - C7 ANGL. DEV. = -3.7 DEGREES
REMARK 500 6 DC B 5 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 7 DC A 1 O4' - C1' - N1 ANGL. DEV. = 2.6 DEGREES
REMARK 500 7 DT A 4 O4' - C1' - N1 ANGL. DEV. = 2.7 DEGREES
REMARK 500 7 DC A 5 O4' - C1' - N1 ANGL. DEV. = 3.6 DEGREES
REMARK 500 7 DC B 1 O4' - C4' - C3' ANGL. DEV. = 3.9 DEGREES
REMARK 500 7 DC B 1 O4' - C1' - N1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 7 DG B 2 C1' - O4' - C4' ANGL. DEV. = -6.2 DEGREES
REMARK 500 7 DG B 2 O4' - C1' - N9 ANGL. DEV. = 1.9 DEGREES
REMARK 500 7 DT B 4 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 8 DC A 1 O4' - C4' - C3' ANGL. DEV. = 4.3 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 136 ANGLE DEVIATIONS.
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 1 DC A 1 0.07 SIDE CHAIN
REMARK 500 1 DC A 5 0.14 SIDE CHAIN
REMARK 500 1 DG A 6 0.15 SIDE CHAIN
REMARK 500 1 DG B 2 0.08 SIDE CHAIN
REMARK 500 1 DC B 5 0.14 SIDE CHAIN
REMARK 500 1 DG B 6 0.14 SIDE CHAIN
REMARK 500 2 DC A 1 0.06 SIDE CHAIN
REMARK 500 2 DA A 3 0.07 SIDE CHAIN
REMARK 500 2 DG A 6 0.13 SIDE CHAIN
REMARK 500 2 DC B 1 0.08 SIDE CHAIN
REMARK 500 2 DG B 2 0.07 SIDE CHAIN
REMARK 500 2 DC B 5 0.13 SIDE CHAIN
REMARK 500 2 DG B 6 0.16 SIDE CHAIN
REMARK 500 3 DC A 1 0.07 SIDE CHAIN
REMARK 500 3 DG A 2 0.09 SIDE CHAIN
REMARK 500 3 DC A 5 0.10 SIDE CHAIN
REMARK 500 3 DG A 6 0.16 SIDE CHAIN
REMARK 500 3 DG B 2 0.07 SIDE CHAIN
REMARK 500 3 DG B 6 0.14 SIDE CHAIN
REMARK 500 4 DG A 2 0.07 SIDE CHAIN
REMARK 500 4 DC A 5 0.07 SIDE CHAIN
REMARK 500 4 DG A 6 0.16 SIDE CHAIN
REMARK 500 4 DC B 1 0.06 SIDE CHAIN
REMARK 500 4 DC B 5 0.09 SIDE CHAIN
REMARK 500 4 DG B 6 0.16 SIDE CHAIN
REMARK 500 5 DC A 1 0.07 SIDE CHAIN
REMARK 500 5 DC A 5 0.07 SIDE CHAIN
REMARK 500 5 DG A 6 0.14 SIDE CHAIN
REMARK 500 5 DC B 1 0.09 SIDE CHAIN
REMARK 500 5 DC B 5 0.12 SIDE CHAIN
REMARK 500 5 DG B 6 0.13 SIDE CHAIN
REMARK 500 6 DC A 5 0.08 SIDE CHAIN
REMARK 500 6 DG A 6 0.17 SIDE CHAIN
REMARK 500 6 DC B 1 0.14 SIDE CHAIN
REMARK 500 6 DG B 2 0.06 SIDE CHAIN
REMARK 500 6 DA B 3 0.08 SIDE CHAIN
REMARK 500 6 DC B 5 0.11 SIDE CHAIN
REMARK 500 6 DG B 6 0.16 SIDE CHAIN
REMARK 500 7 DC A 1 0.09 SIDE CHAIN
REMARK 500 7 DC A 5 0.09 SIDE CHAIN
REMARK 500 7 DG A 6 0.16 SIDE CHAIN
REMARK 500 7 DC B 1 0.07 SIDE CHAIN
REMARK 500 7 DG B 2 0.06 SIDE CHAIN
REMARK 500 7 DA B 3 0.06 SIDE CHAIN
REMARK 500 7 DC B 5 0.07 SIDE CHAIN
REMARK 500 7 DG B 6 0.16 SIDE CHAIN
REMARK 500 8 DG A 2 0.08 SIDE CHAIN
REMARK 500 8 DC A 5 0.10 SIDE CHAIN
REMARK 500 8 DG A 6 0.13 SIDE CHAIN
REMARK 500 8 DG B 6 0.15 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 117 PLANE DEVIATIONS.
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 PPZ A 7
REMARK 800
REMARK 800 SITE_IDENTIFIER: AC2
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE PPZ B 7
DBREF 1I5V A 1 6 PDB 1I5V 1I5V 1 6
DBREF 1I5V B 1 6 PDB 1I5V 1I5V 1 6
SEQRES 1 A 6 DC DG DA DT DC DG
SEQRES 1 B 6 DC DG DA DT DC DG
HET PPZ A 7 28
HET PPZ B 7 28
HETNAM PPZ 2-(PYRIDO[1,2-E]PURIN-4-YL)AMINO-ETHANOL
FORMUL 3 PPZ 2(C11 H11 N5 O)
SITE 1 AC1 4 DC A 5 DG A 6 DC B 1 DG B 2
SITE 1 AC2 4 DC A 1 DG A 2 DC B 5 DG B 6
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 - 23 20 Bytes