Header list of 2awq.pdb file
Complete list - 9 20 Bytes
HEADER RNA 01-SEP-05 2AWQ
TITLE SOLUTION STRUCTURE OF PSEUDOURIDINE-32 MODIFIED ANTICODON STEM-LOOP OF
TITLE 2 E. COLI TRNAPHE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: 5'-R(*GP*GP*GP*GP*AP*(PSU)
COMPND 3 P*UP*GP*AP*AP*AP*AP*UP*CP*CP*CP*C)-3';
COMPND 4 CHAIN: A;
COMPND 5 FRAGMENT: ANTICODON ARM;
COMPND 6 ENGINEERED: YES;
COMPND 7 OTHER_DETAILS: PSEUDOURIDINE-MODIFIED ANTICODON ARM OF E. COLI
COMPND 8 TRNAPHE
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: PREPARED BY IN VITRO TRANSCRIPTION AND ENZYMATICALLY
SOURCE 4 PSEUDOURIDYLATED
KEYWDS TRI-LOOP, WATSON-CRICK TYPE PSI32-A38 BASE PAIR, RNA
EXPDTA SOLUTION NMR
NUMMDL 10
AUTHOR J.CABELLO-VILLEGAS,E.P.NIKONOWICZ
REVDAT 3 09-MAR-22 2AWQ 1 REMARK LINK
REVDAT 2 24-FEB-09 2AWQ 1 VERSN
REVDAT 1 17-JAN-06 2AWQ 0
JRNL AUTH J.CABELLO-VILLEGAS,E.P.NIKONOWICZ
JRNL TITL SOLUTION STRUCTURE OF PSI32-MODIFIED ANTICODON STEM-LOOP OF
JRNL TITL 2 ESCHERICHIA COLI TRNAPHE.
JRNL REF NUCLEIC ACIDS RES. V. 33 6961 2005
JRNL REFN ISSN 0305-1048
JRNL PMID 16377777
JRNL DOI 10.1093/NAR/GKI1004
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.851
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURE DETERMINED USING NOE DERIVED
REMARK 3 DISTANCE CONSTRAINTS, AND TORSIONAL ANGLE RESTRAINTS DERIVED
REMARK 3 FROM J-COUPLINGS. HYDROGEN BONDS DERIVED FROM NOESY AND NN-COSY
REMARK 3 DATA.
REMARK 4
REMARK 4 2AWQ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 20-SEP-05.
REMARK 100 THE DEPOSITION ID IS D_1000034404.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298; 285
REMARK 210 PH : 6.8; 6.8
REMARK 210 IONIC STRENGTH : 10 MM NACL, 10 MM POTASSIUM
REMARK 210 PHOSPHATE; 10 MM NACL, 10 MM
REMARK 210 POTASSIUM PHOSPHATE
REMARK 210 PRESSURE : AMBIENT; AMBIENT
REMARK 210 SAMPLE CONTENTS : 2.3 MM C-13 LABELED RNA HAIRPIN,
REMARK 210 10 MM NACL, 10 MM POTASSIUM
REMARK 210 PHOSPHATE, PH 6.8; 2.8 MM N-15
REMARK 210 LABELED RNA HAIRPIN, 10 MM NACL,
REMARK 210 10 MM POTASSIUM PHOSPHATE, PH 6.8
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY; HCCH
REMARK 210 -TOCSY; CCH-RELAY; 3D_15N-
REMARK 210 SEPARATED_NOESY; DQF-COSY; HP-
REMARK 210 HETCOR
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX; INOVA
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 2000
REMARK 210 METHOD USED : TORSION ANGLE RANDOMIZATION
REMARK 210 SIMULATED ANNEALING AND
REMARK 210 MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 75
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE
REMARK 210 COVALENT GEOMETRY,STRUCTURES
REMARK 210 WITH FAVORABLE NON-BOND ENERGY,
REMARK 210 STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS,STRUCTURES
REMARK 210 WITH THE LOWEST ENERGY
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1
REMARK 210
REMARK 210 REMARK: PSEUDOURIDINE ASSIGNED USING CCH-RELAY TYPE EXPERIMENTS.
REMARK 210 BASE PAIRING DETERMINED FROM INTERRESIDUE N-N SCALAR
REMARK 210 CORRELATIONS. DISTANCES DERIVED FROM MULTIPLE MIXING TIME NOESY
REMARK 210 EXPERIMENTS.
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: 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 1 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 1 G A 3 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 G A 3 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 G A 4 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 G A 4 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 A A 5 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 A A 5 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES
REMARK 500 1 G A 8 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 1 G A 8 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 1 A A 9 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 A A 9 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES
REMARK 500 1 A A 10 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 1 A A 10 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 1 A A 11 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 1 A A 11 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES
REMARK 500 1 A A 12 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 G A 1 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 2 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 2 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 2 G A 3 N7 - C8 - N9 ANGL. DEV. = 4.4 DEGREES
REMARK 500 2 G A 3 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 2 G A 4 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 4 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 2 A A 5 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 G A 8 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 2 G A 8 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 2 A A 9 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 A A 9 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 2 A A 10 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES
REMARK 500 2 A A 10 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 2 A A 11 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 2 A A 11 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES
REMARK 500 2 A A 12 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES
REMARK 500 2 A A 12 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES
REMARK 500 3 G A 1 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 3 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 3 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 3 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 3 G A 3 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 3 G A 3 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500 3 G A 4 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES
REMARK 500 3 G A 4 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES
REMARK 500 3 A A 5 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES
REMARK 500 3 A A 5 C8 - N9 - C4 ANGL. DEV. = -2.4 DEGREES
REMARK 500 3 G A 8 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES
REMARK 500 3 G A 8 C8 - N9 - C4 ANGL. DEV. = -2.9 DEGREES
REMARK 500
REMARK 500 THIS ENTRY HAS 188 ANGLE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 2AWQ A 1 17 PDB 2AWQ 2AWQ 1 17
SEQRES 1 A 17 G G G G A PSU U G A A A A U
SEQRES 2 A 17 C C C C
MODRES 2AWQ PSU A 6 U PSEUDOURIDINE-5'-MONOPHOSPHATE
HET PSU A 6 30
HETNAM PSU PSEUDOURIDINE-5'-MONOPHOSPHATE
FORMUL 1 PSU C9 H13 N2 O9 P
LINK O3' A A 5 P PSU A 6 1555 1555 1.62
LINK O3' PSU A 6 P U A 7 1555 1555 1.62
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 - 9 20 Bytes