Header list of 1ie2.pdb file
Complete list - b 23 2 Bytes
HEADER RNA 05-APR-01 1IE2 TITLE SOLUTION STRUCTURE OF AN IN VITRO SELECTED RNA WHICH IS SEQUENCE TITLE 2 SPECIFICALLY RECOGNIZED BY RBD12 OF HAMSTER NUCLEOLIN.SNRE (ANTI) COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-R(*GP*GP*CP*CP*GP*AP*AP*AP*UP*CP*CP*CP*GP*AP*AP*GP*UP*AP COMPND 3 *GP*GP*CP*C)-3'; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES; COMPND 6 OTHER_DETAILS: IN VITRO SELECTED RNA APTAMER WHICH IS BOUND BY RBD12 COMPND 7 OF HAMSTER NUCLEOLIN. SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: IN VITRO SELECTION USING MILLIGAN TEMPLATES. KEYWDS EUCARYOTIC LOOP E MOTIF A FORM RNA FLEXIBLE LOOPS, RNA EXPDTA SOLUTION NMR NUMMDL 21 AUTHOR P.BOUVET,F.H.-T.ALLAIN,L.D.FINGER,T.DIECKMANN,J.FEIGON REVDAT 4 23-FEB-22 1IE2 1 REMARK REVDAT 3 24-FEB-09 1IE2 1 VERSN REVDAT 2 01-APR-03 1IE2 1 JRNL REVDAT 1 20-JUN-01 1IE2 0 JRNL AUTH P.BOUVET,F.H.ALLAIN,L.D.FINGER,T.DIECKMANN,J.FEIGON JRNL TITL RECOGNITION OF PRE-FORMED AND FLEXIBLE ELEMENTS OF AN RNA JRNL TITL 2 STEM-LOOP BY NUCLEOLIN. JRNL REF J.MOL.BIOL. V. 309 763 2001 JRNL REFN ISSN 0022-2836 JRNL PMID 11397095 JRNL DOI 10.1006/JMBI.2001.4691 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 2.6, X-PLOR 3.8 REMARK 3 AUTHORS : BRUKER (XWINNMR), BRUNGER AND NILGILES (X-PLOR) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THIS STRUCTURE HAS THE G IN THE LOOP REMARK 3 CONSTRAINED TO ANTI. REMARK 4 REMARK 4 1IE2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-APR-01. REMARK 100 THE DEPOSITION ID IS D_1000013194. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 278; 303; 278; 303 REMARK 210 PH : 6; 6; 6; 6 REMARK 210 IONIC STRENGTH : LOW (FROM PH); LOW (FROM PH); REMARK 210 LOW (FROM PH); LOW (FROM PH) REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT; REMARK 210 AMBIENT REMARK 210 SAMPLE CONTENTS : 1 MM SNRE 2-5 MM ADDED NA+; 1 MM REMARK 210 SNRE 2-5 MM ADDED NA+; 1 MM U- REMARK 210 13C/15N SNRE 2-5 MM ADDED NA+; 1 REMARK 210 MM U-13C/15N SNRE 2-5 MM ADDED REMARK 210 NA+ REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; H/N HMQC; DQF-COSY; REMARK 210 3D_13C-SEPARATED_NOESY; CT-H/C- REMARK 210 HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 2.6, FELIX 97.0, X-PLOR REMARK 210 3.8 REMARK 210 METHOD USED : SIMULATED ANNEALING FROM REMARK 210 RANDOMIZED TEMPLATES USING REMARK 210 XPLOR3.8. REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 21 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 21 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 21 REMARK 210 REMARK 210 REMARK: WE ALSO USE U/C, A, AND G ONLY LABELED SAMPLES. REMARK 210 DIECKMANN, T, FEIGON, J, 9 (1997)259-272. 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 HO2' C A 4 O4' G A 5 1.24 REMARK 500 H21 G A 1 O2 C A 22 1.36 REMARK 500 O2 C A 4 H21 G A 19 1.40 REMARK 500 H22 G A 5 N7 A A 18 1.49 REMARK 500 N3 G A 5 H62 A A 18 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 6 A A 8 C8 A A 8 N9 -0.064 REMARK 500 10 A A 8 C8 A A 8 N9 -0.065 REMARK 500 14 A A 8 C8 A A 8 N9 -0.049 REMARK 500 20 A A 8 C8 A A 8 N9 -0.050 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 1 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 1 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES REMARK 500 1 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.4 DEGREES REMARK 500 1 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 1 G A 5 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 1 G A 5 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES REMARK 500 1 A A 6 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 1 A A 7 N7 - C8 - N9 ANGL. DEV. = 3.9 DEGREES REMARK 500 1 A A 8 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 G A 13 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 1 G A 13 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES REMARK 500 1 A A 14 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 1 A A 15 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 1 G A 16 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 1 G A 16 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES REMARK 500 1 A A 18 N7 - C8 - N9 ANGL. DEV. = 3.8 DEGREES REMARK 500 1 G A 19 N7 - C8 - N9 ANGL. DEV. = 4.5 DEGREES REMARK 500 1 G A 19 C8 - N9 - C4 ANGL. DEV. = -2.6 DEGREES REMARK 500 1 G A 20 N7 - C8 - N9 ANGL. DEV. = 4.7 DEGREES REMARK 500 1 G A 20 C8 - N9 - C4 ANGL. DEV. = -2.7 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. = -2.6 DEGREES REMARK 500 2 G A 2 N7 - C8 - N9 ANGL. DEV. = 4.4 DEGREES REMARK 500 2 G A 2 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 2 G A 5 N7 - C8 - N9 ANGL. DEV. = 4.8 DEGREES REMARK 500 2 G A 5 C8 - N9 - C4 ANGL. DEV. = -2.8 DEGREES REMARK 500 2 A A 6 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 2 A A 7 N7 - C8 - N9 ANGL. DEV. = 4.1 DEGREES REMARK 500 2 A A 8 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 2 G A 13 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 2 G A 13 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES REMARK 500 2 A A 14 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 2 A A 15 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 2 G A 16 N7 - C8 - N9 ANGL. DEV. = 4.4 DEGREES REMARK 500 2 G A 16 C8 - N9 - C4 ANGL. DEV. = -2.5 DEGREES REMARK 500 2 A A 18 N7 - C8 - N9 ANGL. DEV. = 3.6 DEGREES REMARK 500 2 G A 19 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 2 G A 19 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES REMARK 500 2 G A 20 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 2 G A 20 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES REMARK 500 2 C A 22 O4' - C1' - N1 ANGL. DEV. = 4.3 DEGREES REMARK 500 3 G A 1 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 3 G A 1 C8 - N9 - C4 ANGL. DEV. = -2.6 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. = -2.7 DEGREES REMARK 500 3 G A 5 N7 - C8 - N9 ANGL. DEV. = 4.6 DEGREES REMARK 500 3 G A 5 C8 - N9 - C4 ANGL. DEV. = -2.7 DEGREES REMARK 500 3 A A 6 N7 - C8 - N9 ANGL. DEV. = 3.5 DEGREES REMARK 500 3 A A 7 N7 - C8 - N9 ANGL. DEV. = 4.3 DEGREES REMARK 500 3 A A 8 N7 - C8 - N9 ANGL. DEV. = 3.7 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 440 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 5 A A 7 0.05 SIDE CHAIN REMARK 500 6 A A 7 0.06 SIDE CHAIN REMARK 500 7 C A 10 0.06 SIDE CHAIN REMARK 500 15 C A 12 0.06 SIDE CHAIN REMARK 500 16 A A 7 0.05 SIDE CHAIN REMARK 500 17 C A 10 0.06 SIDE CHAIN REMARK 500 17 A A 14 0.05 SIDE CHAIN REMARK 500 18 A A 7 0.06 SIDE CHAIN REMARK 500 19 A A 14 0.05 SIDE CHAIN REMARK 500 20 A A 7 0.06 SIDE CHAIN REMARK 500 21 A A 7 0.05 SIDE CHAIN REMARK 500 21 G A 13 0.05 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1FJ7 RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF RBD1 ALONE. REMARK 900 RELATED ID: 1FJC RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF RBD2 ALONE. REMARK 900 RELATED ID: 1FJE RELATED DB: PDB REMARK 900 SOLUTION STRUCTURE OF THE HAMSTER NUCLEOLIN RBD12 IN COMPLEX WITH REMARK 900 SNRE. REMARK 900 RELATED ID: 1IE1 RELATED DB: PDB REMARK 900 FIRST ENSEMBLE SNRE STRUCTURES WITH THE LOOP G CONSTRAINED TO SYN. DBREF 1IE2 A 1 22 PDB 1IE2 1IE2 1 22 SEQRES 1 A 22 G G C C G A A A U C C C G SEQRES 2 A 22 A A G U A G G C C 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