Header list of 1pqq.pdb file
Complete list - r 2 2 Bytes
HEADER DNA 18-JUN-03 1PQQ
TITLE NMR STRUCTURE OF A CYCLIC POLYAMIDE-DNA COMPLEX
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*CP*GP*CP*TP*AP*AP*CP*AP*GP*GP*C)-3';
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 MOL_ID: 2;
COMPND 6 MOLECULE: 5'-D(*GP*CP*CP*TP*GP*TP*TP*AP*GP*CP*G)-3';
COMPND 7 CHAIN: B;
COMPND 8 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 MOL_ID: 2;
SOURCE 4 SYNTHETIC: YES
KEYWDS DNA
EXPDTA SOLUTION NMR
NUMMDL 21
AUTHOR Q.ZHANG,T.J.DWYER,V.TSUI,D.A.CASE,J.CHO,P.B.DERVAN,D.E.WEMMER
REVDAT 3 02-MAR-22 1PQQ 1 REMARK
REVDAT 2 24-FEB-09 1PQQ 1 VERSN
REVDAT 1 29-JUN-04 1PQQ 0
JRNL AUTH Q.ZHANG,T.J.DWYER,V.TSUI,D.A.CASE,J.CHO,P.B.DERVAN,
JRNL AUTH 2 D.E.WEMMER
JRNL TITL NMR STRUCTURE OF A CYCLIC POLYAMIDE-DNA COMPLEX.
JRNL REF J.AM.CHEM.SOC. V. 126 7958 2004
JRNL REFN ISSN 0002-7863
JRNL PMID 15212545
JRNL DOI 10.1021/JA0373622
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : NULL
REMARK 3 AUTHORS : NULL
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1PQQ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JUN-03.
REMARK 100 THE DEPOSITION ID IS D_1000019511.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : NULL
REMARK 210 PH : NULL
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL
REMARK 210 SPECTROMETER FIELD STRENGTH : NULL
REMARK 210 SPECTROMETER MODEL : NULL
REMARK 210 SPECTROMETER MANUFACTURER : NULL
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : NULL
REMARK 210 METHOD USED : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 20
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 21
REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 21
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: 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 21 DC A 1 O5' DC A 1 C5' -0.505
REMARK 500 21 DC A 1 C5' DC A 1 C4' -0.288
REMARK 500 21 DC A 1 C4' DC A 1 C3' -0.216
REMARK 500 21 DC A 1 C3' DC A 1 C2' -0.158
REMARK 500 21 DC A 1 C2' DC A 1 C1' -0.138
REMARK 500 21 DC A 1 O4' DC A 1 C1' -0.187
REMARK 500 21 DC A 1 O4' DC A 1 C4' -0.148
REMARK 500 21 DC A 1 O3' DC A 1 C3' -0.271
REMARK 500 21 DC A 1 C1' DC A 1 N1 -0.116
REMARK 500 21 DC A 1 C2 DC A 1 O2 -0.111
REMARK 500 21 DC A 1 C4 DC A 1 N4 -0.152
REMARK 500 21 DC A 1 N1 DC A 1 C2 -0.140
REMARK 500 21 DC A 1 N1 DC A 1 C6 -0.110
REMARK 500 21 DC A 1 C2 DC A 1 N3 -0.122
REMARK 500 21 DC A 1 N3 DC A 1 C4 -0.130
REMARK 500 21 DC A 1 C4 DC A 1 C5 -0.153
REMARK 500 21 DC A 1 C5 DC A 1 C6 -0.106
REMARK 500 21 DC A 1 O3' DG A 2 P -0.316
REMARK 500 21 DG A 2 P DG A 2 OP1 -0.245
REMARK 500 21 DG A 2 P DG A 2 OP2 -0.168
REMARK 500 21 DG A 2 P DG A 2 O5' -0.238
REMARK 500 21 DG A 2 O5' DG A 2 C5' -0.389
REMARK 500 21 DG A 2 C5' DG A 2 C4' -0.199
REMARK 500 21 DG A 2 C3' DG A 2 C2' -0.122
REMARK 500 21 DG A 2 C2' DG A 2 C1' -0.076
REMARK 500 21 DG A 2 O4' DG A 2 C1' -0.075
REMARK 500 21 DG A 2 O4' DG A 2 C4' -0.176
REMARK 500 21 DG A 2 O3' DG A 2 C3' -0.158
REMARK 500 21 DG A 2 C1' DG A 2 N9 -0.112
REMARK 500 21 DG A 2 N1 DG A 2 C2 -0.127
REMARK 500 21 DG A 2 C2 DG A 2 N3 -0.128
REMARK 500 21 DG A 2 N3 DG A 2 C4 -0.102
REMARK 500 21 DG A 2 C4 DG A 2 C5 -0.108
REMARK 500 21 DG A 2 C5 DG A 2 C6 -0.119
REMARK 500 21 DG A 2 C6 DG A 2 N1 -0.131
REMARK 500 21 DG A 2 C5 DG A 2 N7 -0.113
REMARK 500 21 DG A 2 N7 DG A 2 C8 -0.112
REMARK 500 21 DG A 2 C8 DG A 2 N9 -0.109
REMARK 500 21 DG A 2 N9 DG A 2 C4 -0.134
REMARK 500 21 DG A 2 C2 DG A 2 N2 -0.160
REMARK 500 21 DG A 2 C6 DG A 2 O6 -0.104
REMARK 500 21 DG A 2 O3' DC A 3 P -0.174
REMARK 500 21 DC A 3 P DC A 3 OP1 -0.269
REMARK 500 21 DC A 3 P DC A 3 OP2 -0.186
REMARK 500 21 DC A 3 P DC A 3 O5' -0.221
REMARK 500 21 DC A 3 O5' DC A 3 C5' -0.467
REMARK 500 21 DC A 3 C5' DC A 3 C4' -0.232
REMARK 500 21 DC A 3 C4' DC A 3 C3' -0.126
REMARK 500 21 DC A 3 C3' DC A 3 C2' -0.127
REMARK 500 21 DC A 3 C2' DC A 3 C1' -0.106
REMARK 500
REMARK 500 THIS ENTRY HAS 456 BOND DEVIATIONS.
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. = 3.5 DEGREES
REMARK 500 1 DC A 1 N3 - C2 - O2 ANGL. DEV. = -5.5 DEGREES
REMARK 500 1 DC A 3 O4' - C1' - N1 ANGL. DEV. = 5.8 DEGREES
REMARK 500 1 DC A 3 N3 - C2 - O2 ANGL. DEV. = -5.1 DEGREES
REMARK 500 1 DT A 4 N3 - C2 - O2 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DT A 4 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES
REMARK 500 1 DA A 5 O4' - C1' - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DA A 5 C4 - C5 - C6 ANGL. DEV. = -3.3 DEGREES
REMARK 500 1 DA A 5 C5 - C6 - N1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 DA A 5 N1 - C6 - N6 ANGL. DEV. = -5.0 DEGREES
REMARK 500 1 DA A 6 O4' - C1' - N9 ANGL. DEV. = 5.3 DEGREES
REMARK 500 1 DA A 6 C4 - C5 - C6 ANGL. DEV. = -3.3 DEGREES
REMARK 500 1 DA A 6 C5 - C6 - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DA A 6 N1 - C6 - N6 ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DC A 7 O4' - C1' - N1 ANGL. DEV. = 8.1 DEGREES
REMARK 500 1 DC A 7 N3 - C2 - O2 ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 DA A 8 O4' - C1' - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DA A 8 C4 - C5 - C6 ANGL. DEV. = -3.6 DEGREES
REMARK 500 1 DA A 8 C5 - C6 - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DA A 8 N1 - C6 - N6 ANGL. DEV. = -6.2 DEGREES
REMARK 500 1 DG A 9 O4' - C1' - N9 ANGL. DEV. = 4.9 DEGREES
REMARK 500 1 DC A 11 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DC A 11 N3 - C2 - O2 ANGL. DEV. = -5.4 DEGREES
REMARK 500 1 DG B 12 O4' - C1' - N9 ANGL. DEV. = 4.9 DEGREES
REMARK 500 1 DC B 13 N3 - C2 - O2 ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DC B 14 O4' - C1' - N1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 1 DC B 14 N3 - C2 - O2 ANGL. DEV. = -5.1 DEGREES
REMARK 500 1 DT B 15 O4' - C1' - N1 ANGL. DEV. = 2.5 DEGREES
REMARK 500 1 DT B 15 N3 - C2 - O2 ANGL. DEV. = -4.2 DEGREES
REMARK 500 1 DT B 15 C6 - C5 - C7 ANGL. DEV. = -4.5 DEGREES
REMARK 500 1 DG B 16 O4' - C1' - N9 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 DT B 17 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DT B 18 O4' - C1' - N1 ANGL. DEV. = 1.9 DEGREES
REMARK 500 1 DT B 18 C6 - C5 - C7 ANGL. DEV. = -3.8 DEGREES
REMARK 500 1 DA B 19 O4' - C1' - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DA B 19 C4 - C5 - C6 ANGL. DEV. = -3.7 DEGREES
REMARK 500 1 DA B 19 C5 - C6 - N1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 DA B 19 N1 - C6 - N6 ANGL. DEV. = -6.5 DEGREES
REMARK 500 1 DC B 21 O4' - C1' - N1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DC B 21 N3 - C2 - O2 ANGL. DEV. = -5.3 DEGREES
REMARK 500 1 DG B 22 O4' - C1' - N9 ANGL. DEV. = 2.7 DEGREES
REMARK 500 2 DC A 1 N1 - C2 - O2 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DC A 1 N3 - C2 - O2 ANGL. DEV. = -5.4 DEGREES
REMARK 500 2 DG A 2 O4' - C1' - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 2 DC A 3 O4' - C1' - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 2 DC A 3 N3 - C2 - O2 ANGL. DEV. = -5.2 DEGREES
REMARK 500 2 DA A 5 O4' - C1' - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 2 DA A 5 C4 - C5 - C6 ANGL. DEV. = -3.3 DEGREES
REMARK 500 2 DA A 5 C5 - C6 - N1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 2 DA A 5 N1 - C6 - N6 ANGL. DEV. = -4.2 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 945 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 DA A 6 0.07 SIDE CHAIN
REMARK 500 1 DC B 13 0.08 SIDE CHAIN
REMARK 500 1 DT B 17 0.11 SIDE CHAIN
REMARK 500 2 DA A 6 0.11 SIDE CHAIN
REMARK 500 2 DA A 8 0.06 SIDE CHAIN
REMARK 500 2 DT B 17 0.12 SIDE CHAIN
REMARK 500 2 DA B 19 0.06 SIDE CHAIN
REMARK 500 3 DA A 6 0.07 SIDE CHAIN
REMARK 500 3 DG A 9 0.06 SIDE CHAIN
REMARK 500 3 DT B 17 0.10 SIDE CHAIN
REMARK 500 4 DA A 6 0.07 SIDE CHAIN
REMARK 500 4 DG A 9 0.05 SIDE CHAIN
REMARK 500 4 DC B 14 0.06 SIDE CHAIN
REMARK 500 4 DT B 17 0.12 SIDE CHAIN
REMARK 500 4 DC B 21 0.07 SIDE CHAIN
REMARK 500 5 DT A 4 0.08 SIDE CHAIN
REMARK 500 5 DA A 6 0.12 SIDE CHAIN
REMARK 500 5 DA A 8 0.07 SIDE CHAIN
REMARK 500 5 DG A 9 0.06 SIDE CHAIN
REMARK 500 5 DC B 13 0.06 SIDE CHAIN
REMARK 500 5 DT B 17 0.12 SIDE CHAIN
REMARK 500 5 DA B 19 0.08 SIDE CHAIN
REMARK 500 6 DA A 6 0.07 SIDE CHAIN
REMARK 500 6 DA A 8 0.06 SIDE CHAIN
REMARK 500 6 DC B 13 0.07 SIDE CHAIN
REMARK 500 6 DT B 15 0.07 SIDE CHAIN
REMARK 500 6 DT B 17 0.10 SIDE CHAIN
REMARK 500 7 DA A 5 0.07 SIDE CHAIN
REMARK 500 7 DA A 6 0.09 SIDE CHAIN
REMARK 500 7 DG A 9 0.05 SIDE CHAIN
REMARK 500 7 DT B 17 0.11 SIDE CHAIN
REMARK 500 7 DG B 22 0.05 SIDE CHAIN
REMARK 500 8 DA A 6 0.13 SIDE CHAIN
REMARK 500 8 DG A 9 0.06 SIDE CHAIN
REMARK 500 8 DC A 11 0.06 SIDE CHAIN
REMARK 500 8 DT B 17 0.12 SIDE CHAIN
REMARK 500 9 DA A 6 0.13 SIDE CHAIN
REMARK 500 9 DG A 9 0.07 SIDE CHAIN
REMARK 500 9 DT B 17 0.12 SIDE CHAIN
REMARK 500 10 DA A 5 0.07 SIDE CHAIN
REMARK 500 10 DA A 6 0.11 SIDE CHAIN
REMARK 500 10 DT B 17 0.12 SIDE CHAIN
REMARK 500 11 DA A 6 0.10 SIDE CHAIN
REMARK 500 11 DA A 8 0.07 SIDE CHAIN
REMARK 500 11 DG A 9 0.09 SIDE CHAIN
REMARK 500 11 DC B 14 0.08 SIDE CHAIN
REMARK 500 11 DT B 17 0.12 SIDE CHAIN
REMARK 500 11 DA B 19 0.06 SIDE CHAIN
REMARK 500 11 DG B 22 0.06 SIDE CHAIN
REMARK 500 12 DA A 6 0.09 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 102 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 CYE B 23
DBREF 1PQQ A 1 11 PDB 1PQQ 1PQQ 1 11
DBREF 1PQQ B 12 22 PDB 1PQQ 1PQQ 12 22
SEQRES 1 A 11 DC DG DC DT DA DA DC DA DG DG DC
SEQRES 1 B 11 DG DC DC DT DG DT DT DA DG DC DG
HET CYE B 23 124
HETNAM CYE 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,
HETNAM 2 CYE 26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,
HETNAM 3 CYE 45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,
HETNAM 4 CYE 7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-
HETNAM 5 CYE 1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,
HETNAM 6 CYE 44(47)-DODECAENE
FORMUL 3 CYE C45 H55 N16 O8 1+
SITE 1 AC1 12 DT A 4 DA A 5 DA A 6 DC A 7
SITE 2 AC1 12 DA A 8 DG A 9 DT B 15 DG B 16
SITE 3 AC1 12 DT B 17 DT B 18 DA B 19 DG B 20
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 - r 2 2 Bytes