Header list of 1jtj.pdb file
Complete list - b 23 2 Bytes
HEADER RNA 21-AUG-01 1JTJ
TITLE SOLUTION STRUCTURE OF HIV-1LAI MUTATED SL1 HAIRPIN
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: HIV-1LAI SL1;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES
KEYWDS HIV, SL1, HAIRPIN, RNA, HIV-1LAI
EXPDTA SOLUTION NMR
NUMMDL 19
AUTHOR F.KIEKEN,E.ARNOULT,F.BARBAULT,F.PAQUET,T.HUYNH-DINH,J.PAOLETTI,
AUTHOR 2 D.GENEST,G.LANCELOT
REVDAT 3 23-FEB-22 1JTJ 1 REMARK
REVDAT 2 24-FEB-09 1JTJ 1 VERSN
REVDAT 1 11-DEC-02 1JTJ 0
JRNL AUTH F.KIEKEN,E.ARNOULT,F.BARBAULT,F.PAQUET,T.HUYNH-DINH,
JRNL AUTH 2 J.PAOLETTI,D.GENEST,G.LANCELOT
JRNL TITL HIV-1(LAI) GENOMIC RNA: COMBINED USED OF NMR AND MOLECULAR
JRNL TITL 2 DYNAMICS SIMULATION FOR STUDYING THE STRUCTURE AND INTERNAL
JRNL TITL 3 DYNAMICS OF A MUTATED SL1 HAIRPIN.
JRNL REF EUR.BIOPHYS.J. V. 31 521 2002
JRNL REFN ISSN 0175-7571
JRNL PMID 12451421
JRNL DOI 10.1007/S00249-002-0251-1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : UXNMR, X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1JTJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 30-AUG-01.
REMARK 100 THE DEPOSITION ID IS D_1000014166.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 282; 300
REMARK 210 PH : 5.8; 5.8
REMARK 210 IONIC STRENGTH : 100MM NACL; 100MM NACL
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2MM RNA, 50MM PHOSPHATE BUFFER;
REMARK 210 2MM RNA, 50MM PHOSPHATE BUFFER
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; TOCSY; 31P
REMARK 210 1D
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ
REMARK 210 SPECTROMETER MODEL : AMX
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : UXNMR, X-PLOR 3.851, RELAZ 1.0
REMARK 210 METHOD USED : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 19
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 19
REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH
REMARK 210 EXPERIMENTAL NOESY SPECTRUM,
REMARK 210 STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY,STRUCTURES
REMARK 210 WITH THE LEAST RESTRAINT
REMARK 210 VIOLATIONS, STRUCTURES WITH THE
REMARK 210 LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 19
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 U A 6 H1 G A 18 1.55
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 1 G A 4 C8 G A 4 N9 -0.042
REMARK 500 14 G A 4 C8 G A 4 N9 -0.043
REMARK 500 18 G A 4 C8 G A 4 N9 -0.043
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 C A 1 O4' - C1' - N1 ANGL. DEV. = 4.9 DEGREES
REMARK 500 1 U A 2 O4' - C1' - N1 ANGL. DEV. = 5.4 DEGREES
REMARK 500 1 U A 3 C3' - C2' - C1' ANGL. DEV. = 5.0 DEGREES
REMARK 500 1 U A 3 O4' - C1' - N1 ANGL. DEV. = 6.2 DEGREES
REMARK 500 1 G A 4 O4' - C1' - N9 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 G A 4 N7 - C8 - N9 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 C A 5 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 1 C A 5 N1 - C2 - O2 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 G A 7 C5' - C4' - C3' ANGL. DEV. = -8.6 DEGREES
REMARK 500 1 G A 7 N7 - C8 - N9 ANGL. DEV. = 3.4 DEGREES
REMARK 500 1 G A 7 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 A A 8 O4' - C1' - N9 ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 A A 9 C3' - C2' - C1' ANGL. DEV. = 5.3 DEGREES
REMARK 500 1 A A 9 N9 - C1' - C2' ANGL. DEV. = -6.7 DEGREES
REMARK 500 1 A A 9 O4' - C1' - N9 ANGL. DEV. = 7.4 DEGREES
REMARK 500 1 G A 10 C3' - C2' - C1' ANGL. DEV. = 5.2 DEGREES
REMARK 500 1 G A 10 O4' - C1' - N9 ANGL. DEV. = 7.1 DEGREES
REMARK 500 1 G A 10 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 G A 10 C8 - N9 - C4 ANGL. DEV. = -3.2 DEGREES
REMARK 500 1 G A 10 C3' - O3' - P ANGL. DEV. = 7.9 DEGREES
REMARK 500 1 C A 11 P - O5' - C5' ANGL. DEV. = 10.6 DEGREES
REMARK 500 1 C A 11 C5' - C4' - C3' ANGL. DEV. = -11.6 DEGREES
REMARK 500 1 A A 12 O4' - C1' - N9 ANGL. DEV. = 5.5 DEGREES
REMARK 500 1 G A 14 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 A A 16 O4' - C1' - N9 ANGL. DEV. = 5.5 DEGREES
REMARK 500 1 C A 17 O4' - C1' - N1 ANGL. DEV. = 5.5 DEGREES
REMARK 500 1 C A 17 N1 - C2 - O2 ANGL. DEV. = 4.0 DEGREES
REMARK 500 1 G A 18 O4' - C1' - N9 ANGL. DEV. = 4.9 DEGREES
REMARK 500 1 G A 18 N7 - C8 - N9 ANGL. DEV. = 3.1 DEGREES
REMARK 500 1 G A 19 O4' - C1' - N9 ANGL. DEV. = 8.2 DEGREES
REMARK 500 1 G A 19 N7 - C8 - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 G A 19 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 1 C A 20 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 1 C A 20 N1 - C2 - O2 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 A A 22 N7 - C8 - N9 ANGL. DEV. = 3.3 DEGREES
REMARK 500 1 G A 23 N7 - C8 - N9 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 C A 1 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 2 U A 2 O4' - C1' - N1 ANGL. DEV. = 6.1 DEGREES
REMARK 500 2 U A 3 C3' - C2' - C1' ANGL. DEV. = 5.6 DEGREES
REMARK 500 2 U A 3 O4' - C1' - N1 ANGL. DEV. = 7.4 DEGREES
REMARK 500 2 G A 4 O4' - C1' - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 2 G A 4 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 C A 5 O4' - C1' - N1 ANGL. DEV. = 4.8 DEGREES
REMARK 500 2 C A 5 N1 - C2 - O2 ANGL. DEV. = 4.1 DEGREES
REMARK 500 2 G A 7 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 G A 7 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES
REMARK 500 2 A A 8 N7 - C8 - N9 ANGL. DEV. = 3.2 DEGREES
REMARK 500 2 A A 9 O4' - C1' - N9 ANGL. DEV. = 5.7 DEGREES
REMARK 500 2 G A 10 C3' - C2' - C1' ANGL. DEV. = 5.5 DEGREES
REMARK 500 2 G A 10 O4' - C1' - N9 ANGL. DEV. = 10.0 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 570 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 U A 2 0.17 SIDE CHAIN
REMARK 500 1 U A 3 0.17 SIDE CHAIN
REMARK 500 1 G A 4 0.16 SIDE CHAIN
REMARK 500 1 C A 5 0.12 SIDE CHAIN
REMARK 500 1 G A 7 0.21 SIDE CHAIN
REMARK 500 1 A A 8 0.07 SIDE CHAIN
REMARK 500 1 A A 9 0.08 SIDE CHAIN
REMARK 500 1 G A 10 0.10 SIDE CHAIN
REMARK 500 1 C A 11 0.29 SIDE CHAIN
REMARK 500 1 A A 12 0.21 SIDE CHAIN
REMARK 500 1 G A 14 0.08 SIDE CHAIN
REMARK 500 1 C A 15 0.08 SIDE CHAIN
REMARK 500 1 A A 16 0.19 SIDE CHAIN
REMARK 500 1 C A 20 0.11 SIDE CHAIN
REMARK 500 1 A A 21 0.08 SIDE CHAIN
REMARK 500 1 A A 22 0.06 SIDE CHAIN
REMARK 500 2 U A 2 0.17 SIDE CHAIN
REMARK 500 2 U A 3 0.14 SIDE CHAIN
REMARK 500 2 G A 4 0.11 SIDE CHAIN
REMARK 500 2 U A 6 0.07 SIDE CHAIN
REMARK 500 2 A A 8 0.10 SIDE CHAIN
REMARK 500 2 A A 9 0.19 SIDE CHAIN
REMARK 500 2 G A 10 0.20 SIDE CHAIN
REMARK 500 2 C A 11 0.19 SIDE CHAIN
REMARK 500 2 C A 13 0.17 SIDE CHAIN
REMARK 500 2 G A 14 0.07 SIDE CHAIN
REMARK 500 2 C A 15 0.17 SIDE CHAIN
REMARK 500 2 A A 16 0.27 SIDE CHAIN
REMARK 500 2 C A 20 0.07 SIDE CHAIN
REMARK 500 2 A A 22 0.07 SIDE CHAIN
REMARK 500 3 C A 1 0.10 SIDE CHAIN
REMARK 500 3 U A 3 0.11 SIDE CHAIN
REMARK 500 3 G A 4 0.09 SIDE CHAIN
REMARK 500 3 G A 7 0.06 SIDE CHAIN
REMARK 500 3 A A 8 0.23 SIDE CHAIN
REMARK 500 3 A A 9 0.12 SIDE CHAIN
REMARK 500 3 G A 10 0.12 SIDE CHAIN
REMARK 500 3 C A 11 0.16 SIDE CHAIN
REMARK 500 3 A A 12 0.10 SIDE CHAIN
REMARK 500 3 C A 13 0.19 SIDE CHAIN
REMARK 500 3 C A 15 0.24 SIDE CHAIN
REMARK 500 3 A A 16 0.11 SIDE CHAIN
REMARK 500 3 G A 18 0.07 SIDE CHAIN
REMARK 500 3 G A 19 0.06 SIDE CHAIN
REMARK 500 3 C A 20 0.18 SIDE CHAIN
REMARK 500 3 A A 21 0.14 SIDE CHAIN
REMARK 500 3 G A 23 0.07 SIDE CHAIN
REMARK 500 4 C A 1 0.10 SIDE CHAIN
REMARK 500 4 U A 2 0.07 SIDE CHAIN
REMARK 500 4 U A 3 0.11 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 308 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1JU0 RELATED DB: PDB
REMARK 900 NMR SOLUTION STRUCTURE OF A DNA KISSING COMPLEX
REMARK 900 RELATED ID: 1JU1 RELATED DB: PDB
REMARK 900 DIMER INITIATION SEQUENCE OF HIV-1LAI GENOMIC RNA : NMR SOLUTION
REMARK 900 STRUCTURE OF THE EXTENDED DUPLEX
REMARK 900 RELATED ID: 1JUA RELATED DB: PDB
REMARK 900 SOLUTION STRUCTURE OF THE DEOXYRIBOSE HIV-1LAI INITIATION SEQUENCE
REMARK 900 STABLE DIMER
DBREF 1JTJ A 1 23 PDB 1JTJ 1JTJ 1 23
SEQRES 1 A 23 C U U G C U G A A G C A C
SEQRES 2 A 23 G C A C G G C A A G
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 - b 23 2 Bytes