Header list of 1jhi.pdb file
Complete list - 23 20 Bytes
HEADER DNA 27-JUN-01 1JHI
TITLE SOLUTION STRUCTURE OF A HEDAMYCIN-DNA COMPLEX
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-D(*AP*CP*CP*(HEH)GP*GP*T)-3';
COMPND 3 CHAIN: A, B;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: HEDAMYCIN-DNA
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS DUPLEX DNA, HEDAMYCIN, DNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR E.A.OWEN,G.A.BURLEY,J.A.CARVER,G.WICKHAM,M.A.KENIRY
REVDAT 3 23-FEB-22 1JHI 1 REMARK LINK
REVDAT 2 24-FEB-09 1JHI 1 VERSN
REVDAT 1 08-JUL-03 1JHI 0
JRNL AUTH E.A.OWEN,G.A.BURLEY,J.A.CARVER,G.WICKHAM,M.A.KENIRY
JRNL TITL STRUCTURAL INVESTIGATION OF THE HEDAMYCIN:D(ACCGGT)2 COMPLEX
JRNL TITL 2 BY NMR AND RESTRAINED MOLECULAR DYNAMICS.
JRNL REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 290 1602 2002
JRNL REFN ISSN 0006-291X
JRNL PMID 11820806
JRNL DOI 10.1006/BBRC.2002.6369
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : MARDIGRAS 3.2, CHARMM 23.2, CNS_SOLVE 1.0, CORMA
REMARK 3 5.2
REMARK 3 AUTHORS : BORGAIS, B. AND JAMES, T.L. (MARDIGRAS), MOLECULAR
REMARK 3 SIMULATIONS INCORPORATED, WALTHAM MA (CHARMM),
REMARK 3 BRUNGER,A.T., ADAMS,P.D., CLORE,G.M., DELANO,W.L.,
REMARK 3 GROS,P. GROSSE-KUNSTLEVE,R.W., JIANG,T-S.,
REMARK 3 KUSZEWSKI,J., NILGES,M., PANNU,N.S., READ,R.J.,
REMARK 3 RICE,L.M., SIMONSON,T., WARREN,G.L. (CNS_SOLVE),
REMARK 3 KEEPERS,J. AND JAMES, T. L. (CORMA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1JHI COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 28-JUN-01.
REMARK 100 THE DEPOSITION ID IS D_1000013777.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 288
REMARK 210 PH : 6.7
REMARK 210 IONIC STRENGTH : 0.05
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : HEDAMYCIN COVALENTLY BOUND TO G4
REMARK 210 OF D(ACCGGT); HEDAMYCIN
REMARK 210 COVALENTLY BOUND TO G4 OF
REMARK 210 D(ACCGGT)
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY
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 : VNMR 6.1, XEASY 1.3.10
REMARK 210 METHOD USED : FULL RELAXATION MATRIX
REMARK 210 REFINEMENT RESTRAINED MOLECULAR
REMARK 210 DYNAMICS TORSION ANGLE DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : THE 10 STRUCTURES SUBMITTED ARE
REMARK 210 THOSE WITH THE LOWEST ENERGY,AND
REMARK 210 AGREE BEST WITH THE NMR DATA.
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 7
REMARK 210
REMARK 210 REMARK: THE DATA WAS COLLECTED AND PROCESSED 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: 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 1 DC A 2 C5 DC A 2 C6 0.051
REMARK 500 1 DC A 3 N1 DC A 3 C6 -0.037
REMARK 500 1 DG A 4 N7 DG A 4 C8 0.040
REMARK 500 1 DG A 5 N7 DG A 5 C8 0.042
REMARK 500 1 DT A 6 C5 DT A 6 C6 0.045
REMARK 500 1 DT A 6 C6 DT A 6 N1 -0.045
REMARK 500 1 DC B 8 C5 DC B 8 C6 0.048
REMARK 500 1 DC B 9 N1 DC B 9 C6 -0.037
REMARK 500 1 DG B 10 N1 DG B 10 C2 -0.049
REMARK 500 1 DG B 10 N7 DG B 10 C8 0.042
REMARK 500 1 DG B 11 N7 DG B 11 C8 0.043
REMARK 500 1 DT B 12 C5 DT B 12 C6 0.045
REMARK 500 1 DT B 12 C6 DT B 12 N1 -0.046
REMARK 500 2 DC A 2 C5 DC A 2 C6 0.052
REMARK 500 2 DC A 3 N1 DC A 3 C6 -0.038
REMARK 500 2 DG A 4 N7 DG A 4 C8 0.043
REMARK 500 2 DG A 5 N7 DG A 5 C8 0.038
REMARK 500 2 DT A 6 C5 DT A 6 C6 0.045
REMARK 500 2 DT A 6 C6 DT A 6 N1 -0.045
REMARK 500 2 DC B 8 C5 DC B 8 C6 0.049
REMARK 500 2 DC B 9 N1 DC B 9 C6 -0.037
REMARK 500 2 DG B 10 N1 DG B 10 C2 -0.051
REMARK 500 2 DG B 10 N7 DG B 10 C8 0.042
REMARK 500 2 DG B 11 N7 DG B 11 C8 0.042
REMARK 500 2 DT B 12 C5 DT B 12 C6 0.046
REMARK 500 2 DT B 12 C6 DT B 12 N1 -0.046
REMARK 500 3 DC A 2 C5 DC A 2 C6 0.050
REMARK 500 3 DC A 3 N1 DC A 3 C6 -0.038
REMARK 500 3 DG A 4 N7 DG A 4 C8 0.044
REMARK 500 3 DG A 5 N7 DG A 5 C8 0.037
REMARK 500 3 DT A 6 C5 DT A 6 C6 0.046
REMARK 500 3 DT A 6 C6 DT A 6 N1 -0.045
REMARK 500 3 DG B 10 N1 DG B 10 C2 -0.048
REMARK 500 3 DG B 10 N7 DG B 10 C8 0.042
REMARK 500 3 DG B 11 N7 DG B 11 C8 0.043
REMARK 500 3 DT B 12 C5 DT B 12 C6 0.043
REMARK 500 3 DT B 12 C6 DT B 12 N1 -0.046
REMARK 500 4 DC A 3 N1 DC A 3 C6 -0.038
REMARK 500 4 DG A 4 N7 DG A 4 C8 0.040
REMARK 500 4 DG A 5 N7 DG A 5 C8 0.037
REMARK 500 4 DT A 6 C5 DT A 6 C6 0.046
REMARK 500 4 DT A 6 C6 DT A 6 N1 -0.045
REMARK 500 4 DC B 8 C4 DC B 8 C5 -0.049
REMARK 500 4 DC B 9 N1 DC B 9 C6 -0.037
REMARK 500 4 DG B 10 N7 DG B 10 C8 0.042
REMARK 500 4 DG B 11 N7 DG B 11 C8 0.043
REMARK 500 4 DT B 12 C5 DT B 12 C6 0.045
REMARK 500 4 DT B 12 C6 DT B 12 N1 -0.046
REMARK 500 5 DC A 2 C5 DC A 2 C6 0.051
REMARK 500 5 DC A 3 N1 DC A 3 C6 -0.043
REMARK 500
REMARK 500 THIS ENTRY HAS 120 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 DA A 1 N1 - C2 - N3 ANGL. DEV. = -4.6 DEGREES
REMARK 500 1 DA A 1 C2 - N3 - C4 ANGL. DEV. = 6.3 DEGREES
REMARK 500 1 DA A 1 N3 - C4 - C5 ANGL. DEV. = -4.8 DEGREES
REMARK 500 1 DA A 1 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DC A 2 N1 - C2 - O2 ANGL. DEV. = 5.8 DEGREES
REMARK 500 1 DC A 3 N1 - C2 - O2 ANGL. DEV. = 4.9 DEGREES
REMARK 500 1 DG A 4 O4' - C1' - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 1 DG A 4 C2 - N3 - C4 ANGL. DEV. = 4.1 DEGREES
REMARK 500 1 DG A 4 N3 - C4 - C5 ANGL. DEV. = -4.0 DEGREES
REMARK 500 1 DG A 4 C4 - C5 - N7 ANGL. DEV. = -3.4 DEGREES
REMARK 500 1 DG A 4 C6 - C5 - N7 ANGL. DEV. = 4.3 DEGREES
REMARK 500 1 DG A 5 C2 - N3 - C4 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 DG A 5 N3 - C4 - C5 ANGL. DEV. = -5.4 DEGREES
REMARK 500 1 DG A 5 C4 - C5 - N7 ANGL. DEV. = -2.4 DEGREES
REMARK 500 1 DG A 5 N3 - C4 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 DA B 7 N1 - C2 - N3 ANGL. DEV. = -4.3 DEGREES
REMARK 500 1 DA B 7 C2 - N3 - C4 ANGL. DEV. = 6.2 DEGREES
REMARK 500 1 DA B 7 N3 - C4 - C5 ANGL. DEV. = -4.6 DEGREES
REMARK 500 1 DA B 7 C5 - C6 - N1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 DC B 8 O4' - C1' - N1 ANGL. DEV. = 2.3 DEGREES
REMARK 500 1 DC B 8 C2 - N3 - C4 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DC B 8 N1 - C2 - O2 ANGL. DEV. = 5.5 DEGREES
REMARK 500 1 DC B 9 N1 - C2 - O2 ANGL. DEV. = 5.1 DEGREES
REMARK 500 1 DG B 10 O4' - C1' - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 DG B 10 C2 - N3 - C4 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 DG B 10 N3 - C4 - C5 ANGL. DEV. = -4.9 DEGREES
REMARK 500 1 DG B 11 C2 - N3 - C4 ANGL. DEV. = 4.4 DEGREES
REMARK 500 1 DG B 11 N3 - C4 - C5 ANGL. DEV. = -5.2 DEGREES
REMARK 500 1 DG B 11 C4 - C5 - N7 ANGL. DEV. = -2.6 DEGREES
REMARK 500 2 DA A 1 N1 - C2 - N3 ANGL. DEV. = -4.8 DEGREES
REMARK 500 2 DA A 1 C2 - N3 - C4 ANGL. DEV. = 5.9 DEGREES
REMARK 500 2 DA A 1 C5 - C6 - N1 ANGL. DEV. = 3.3 DEGREES
REMARK 500 2 DC A 2 C2 - N3 - C4 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 DC A 2 N1 - C2 - O2 ANGL. DEV. = 5.5 DEGREES
REMARK 500 2 DG A 4 O4' - C1' - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 2 DG A 4 C2 - N3 - C4 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DG A 4 N3 - C4 - C5 ANGL. DEV. = -4.1 DEGREES
REMARK 500 2 DG A 4 C4 - C5 - N7 ANGL. DEV. = -3.4 DEGREES
REMARK 500 2 DG A 4 C6 - C5 - N7 ANGL. DEV. = 4.2 DEGREES
REMARK 500 2 DG A 5 C2 - N3 - C4 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 DG A 5 N3 - C4 - C5 ANGL. DEV. = -5.8 DEGREES
REMARK 500 2 DG A 5 N3 - C4 - N9 ANGL. DEV. = 4.3 DEGREES
REMARK 500 2 DA B 7 N1 - C2 - N3 ANGL. DEV. = -4.5 DEGREES
REMARK 500 2 DA B 7 C2 - N3 - C4 ANGL. DEV. = 6.1 DEGREES
REMARK 500 2 DA B 7 N3 - C4 - C5 ANGL. DEV. = -4.5 DEGREES
REMARK 500 2 DA B 7 C5 - C6 - N1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 DC B 8 C2 - N3 - C4 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 DC B 8 N1 - C2 - O2 ANGL. DEV. = 6.2 DEGREES
REMARK 500 2 DC B 9 N1 - C2 - O2 ANGL. DEV. = 5.1 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 296 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 DG B 10 0.06 SIDE CHAIN
REMARK 500 9 DG B 10 0.06 SIDE CHAIN
REMARK 500 10 DG B 10 0.07 SIDE CHAIN
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 HEH A 13
DBREF 1JHI A 1 6 PDB 1JHI 1JHI 1 6
DBREF 1JHI B 7 12 PDB 1JHI 1JHI 7 12
SEQRES 1 A 6 DA DC DC DG DG DT
SEQRES 1 B 6 DA DC DC DG DG DT
HET HEH A 13 106
HETNAM HEH HEDAMYCIN
FORMUL 3 HEH C41 H52 N2 O11 2+
LINK N7 DG A 4 C18 HEH A 13 1555 1555 1.48
SITE 1 AC1 4 DC A 3 DG A 4 DC B 9 DG B 10
CRYST1 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