Header list of 1lvj.pdb file
Complete list - b 23 2 Bytes
HEADER RNA 28-MAY-02 1LVJ
TITLE STRUCTURE OF TAR RNA COMPLEXED WITH A TAT-TAR INTERACTION NANOMOLAR
TITLE 2 INHIBITOR THAT WAS IDENTIFIED BY COMPUTATIONAL SCREENING
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HIV-1 TRANS ACTIVATING REGION RNA;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1;
SOURCE 3 ORGANISM_TAXID: 11676;
SOURCE 4 OTHER_DETAILS: IN VITRO TRANSCRIPTION
KEYWDS TRANSCRIPTIONAL ACTIVATION, COMPLEX (RNA-DRUG), RNA
EXPDTA SOLUTION NMR
NUMMDL 12
AUTHOR Z.DU,K.E.LIND,T.L.JAMES
REVDAT 3 23-FEB-22 1LVJ 1 REMARK
REVDAT 2 24-FEB-09 1LVJ 1 VERSN
REVDAT 1 11-DEC-02 1LVJ 0
JRNL AUTH Z.DU,K.E.LIND,T.L.JAMES
JRNL TITL STRUCTURE OF TAR RNA COMPLEXED WITH A TAT-TAR INTERACTION
JRNL TITL 2 NANOMOLAR INHIBITOR THAT WAS IDENTIFIED BY COMPUTATIONAL
JRNL TITL 3 SCREENING
JRNL REF CHEM.BIOL. V. 9 707 2002
JRNL REFN ISSN 1074-5521
JRNL PMID 12079782
JRNL DOI 10.1016/S1074-5521(02)00151-5
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : DYANA 1.6, AMBER 6.0
REMARK 3 AUTHORS : GUNTERT (DYANA), PEARLMAN ET AL. (AMBER)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE WAS DETERMINED BY
REMARK 3 MULTIDIMENTIONAL HETERONUCLEAR NMR SPECTROSCOPY ON A UNLABELED,
REMARK 3 A 15N,13C-LABELED SAMPLE AND THREE TYPE-SPECIFIC (A,G OR C)
REMARK 3 LABELED SAMPLES.
REMARK 4
REMARK 4 1LVJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-JUN-02.
REMARK 100 THE DEPOSITION ID IS D_1000016316.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 308
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 30 MM
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 10 MM SODIUM PHOSPHATE (PH 6.5),
REMARK 210 20MM SODIUM CHLORIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 3D 13C-SEPERATED
REMARK 210 NOESY, 3D 15N-SEPERATED 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 : SPARKY 3.0
REMARK 210 METHOD USED : SIMULATED ANNEALING STARTING
REMARK 210 FROM RANDOM COORDINATES
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 12
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 12
REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST VIOLATIONS AND LOWEST
REMARK 210 ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
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: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
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 O2' A A 35 H8 G A 36 1.47
REMARK 500 O2' C A 30 H5'' U A 31 1.52
REMARK 500 O2' G A 33 H5' G A 34 1.58
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 8 G A 33 C8 G A 33 N9 -0.066
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 G A 16 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 16 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 G A 17 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 17 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 A A 20 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 G A 21 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 21 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 1 A A 22 N7 - C8 - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 1 G A 26 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 G A 26 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 A A 27 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 1 A A 27 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 G A 28 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 28 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 G A 32 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 32 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 G A 33 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 33 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 G A 34 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 34 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 A A 35 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 G A 36 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 36 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 G A 43 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 G A 43 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 G A 44 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 1 G A 44 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 G A 16 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 16 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 G A 17 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 17 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 A A 20 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES
REMARK 500 2 A A 20 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 2 G A 21 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 2 G A 21 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 A A 22 N7 - C8 - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 2 G A 26 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 2 G A 26 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 2 A A 27 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 A A 27 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES
REMARK 500 2 G A 28 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 28 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 G A 32 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 32 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 G A 33 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 33 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 G A 34 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 34 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 A A 35 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 G A 36 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 331 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 9 U A 40 0.10 SIDE CHAIN
REMARK 500 11 U A 40 0.11 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 PMZ A 47
DBREF 1LVJ A 16 46 PDB 1LVJ 1LVJ 16 46
SEQRES 1 A 31 G G C C A G A U C U G A G
SEQRES 2 A 31 C C U G G G A G C U C U C
SEQRES 3 A 31 U G G C C
HET PMZ A 47 45
HETNAM PMZ 1-[10-(3-DIMETHYLAMINO-PROPYL)-10H-PHENOTHIAZIN-2-YL]-
HETNAM 2 PMZ ETHANONE
HETSYN PMZ ACETYLPROMAZINE
FORMUL 2 PMZ C19 H22 N2 O S
SITE 1 AC1 7 A A 22 U A 23 C A 24 U A 25
SITE 2 AC1 7 G A 26 C A 39 U A 40
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 - b 23 2 Bytes