Header list of 1ajf.pdb file
Complete list - 27 202 Bytes
HEADER RNA 02-MAY-97 1AJF
TITLE SOLUTION STRUCTURE OF THE P5B STEM LOOP FROM A GROUP I INTRON
TITLE 2 COMPLEXED WITH COBALT (III) HEXAMMINE, NMR, MINIMIZED AVERAGE
TITLE 3 STRUCTURE
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: RNA (5'-
COMPND 3 R(*GP*AP*CP*AP*GP*GP*GP*GP*AP*AP*AP*CP*UP*UP*UP*GP*UP*C)-3');
COMPND 4 CHAIN: A;
COMPND 5 FRAGMENT: TETRALOOP OF TETRALOOP-TETRALOOP RECEPTOR TERTIARY
COMPND 6 INTERACTION;
COMPND 7 SYNONYM: GAAA TETRALOOP OF A GROUP I INTRON;
COMPND 8 ENGINEERED: YES;
COMPND 9 MUTATION: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
SOURCE 4 ORGANISM_TAXID: 32630;
SOURCE 5 OTHER_DETAILS: SYNTHESIZED ENZYMATICALLY IN-VITRO USING T7 RNA
SOURCE 6 POLYMERASE
KEYWDS RIBONUCLEIC ACID, COBALT (III) HEXAMMINE, METAL BINDING, RNA
KEYWDS 2 STRUCTURE, RNA
EXPDTA SOLUTION NMR
AUTHOR J.S.KIEFT,I.TINOCO JUNIOR
REVDAT 4 27-OCT-21 1AJF 1 SOURCE REMARK LINK
REVDAT 3 24-FEB-09 1AJF 1 VERSN
REVDAT 2 01-APR-03 1AJF 1 JRNL
REVDAT 1 07-JUL-97 1AJF 0
JRNL AUTH J.S.KIEFT,I.TINOCO JR.
JRNL TITL SOLUTION STRUCTURE OF A METAL-BINDING SITE IN THE MAJOR
JRNL TITL 2 GROOVE OF RNA COMPLEXED WITH COBALT (III) HEXAMMINE.
JRNL REF STRUCTURE V. 5 713 1997
JRNL REFN ISSN 0969-2126
JRNL PMID 9195889
JRNL DOI 10.1016/S0969-2126(97)00225-6
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR 3.1
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN THE
REMARK 3 JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1AJF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000170890.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 283
REMARK 210 PH : 6.4
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY; D2O NOESY; H2O NOESY;
REMARK 210 13C-1H HMQC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ
REMARK 210 SPECTROMETER MODEL : AMX; GN
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER; GE
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : FELIX 95, X-PLOR 3.1, DISCOVER
REMARK 210 BIOSYM
REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 32
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA : NOE ENERGY (LEAST RESTRAINT
REMARK 210 VIOLATIONS), TOTAL 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 O6 G A 7 H41 C A 12 1.60
REMARK 500
REMARK 500 REMARK: NULL
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 NCO A 19 CO
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 G A 6 N7
REMARK 620 2 NCO A 19 N1 106.5
REMARK 620 3 NCO A 19 N2 75.8 177.5
REMARK 620 4 NCO A 19 N3 131.4 92.7 85.0
REMARK 620 5 NCO A 19 N4 53.6 81.9 100.3 173.9
REMARK 620 6 NCO A 19 N5 121.9 100.2 79.1 96.8 81.4
REMARK 620 7 NCO A 19 N6 55.0 80.5 100.4 86.4 95.5 176.8
REMARK 620 N 1 2 3 4 5 6
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NCO A 19
DBREF 1AJF A 1 18 PDB 1AJF 1AJF 1 18
SEQRES 1 A 18 G A C A G G G G A A A C U
SEQRES 2 A 18 U U G U C
HET NCO A 19 25
HETNAM NCO COBALT HEXAMMINE(III)
FORMUL 2 NCO CO H18 N6 3+
LINK N7 G A 6 CO NCO A 19 1555 1555 3.11
SITE 1 AC1 6 G A 5 G A 6 G A 7 G A 8
SITE 2 AC1 6 C A 12 U A 13
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
Complete list - 27 202 Bytes