HEADER HYDROLASE 13-SEP-11 2LJH
TITLE NMR STRUCTURE OF DOUBLE-STRANDED RNA-SPECIFIC EDITASE ADAR
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DOUBLE-STRANDED RNA-SPECIFIC EDITASE ADAR;
COMPND 3 CHAIN: A;
COMPND 4 FRAGMENT: DRBM 1 DOMAIN RESIDUES 48-140;
COMPND 5 SYNONYM: ADENOSINE DEAMINASE THAT ACT ON RNA, PRE-MRNA ADENOSINE
COMPND 6 DEAMINASE, RNA-EDITING DEAMINASE 1, RNA-EDITING ENZYME 1, DADAR,
COMPND 7 DSRNA ADENOSINE DEAMINASE;
COMPND 8 EC: 3.5.-.-;
COMPND 9 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: DROSOPHILA MELANOGASTER;
SOURCE 3 ORGANISM_COMMON: FRUIT FLY;
SOURCE 4 ORGANISM_TAXID: 7227;
SOURCE 5 GENE: ADAR, HYPNOS-2, CG12598;
SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008;
SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)CODON+RIL;
SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET28A
KEYWDS DSRBD, DSRBM, EDITING, HYDROLASE
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR P.BARRAUD,F.H.-T.ALLAIN
REVDAT 3 14-JUN-23 2LJH 1 REMARK SEQADV
REVDAT 2 20-JUN-12 2LJH 1 JRNL ATOM
REVDAT 1 11-JAN-12 2LJH 0
JRNL AUTH P.BARRAUD,B.S.HEALE,M.A.O'CONNELL,F.H.ALLAIN
JRNL TITL SOLUTION STRUCTURE OF THE N-TERMINAL DSRBD OF DROSOPHILA
JRNL TITL 2 ADAR AND INTERACTION STUDIES WITH RNA.
JRNL REF BIOCHIMIE V. 94 1499 2012
JRNL REFN ISSN 0300-9084
JRNL PMID 22210494
JRNL DOI 10.1016/J.BIOCHI.2011.12.017
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : TOPSPIN 2.1, CNS 2.1, CYANA 2.1
REMARK 3 AUTHORS : BRUKER BIOSPIN (TOPSPIN), BRUNGER, ADAMS, CLORE,
REMARK 3 GROS, NILGES AND READ (CNS), GUNTERT, MUMENTHALER
REMARK 3 AND WUTHRICH (CYANA)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 2LJH COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 21-SEP-11.
REMARK 100 THE DEPOSITION ID IS D_1000102457.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 6.5
REMARK 210 IONIC STRENGTH : 25
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 0.8-1.2 MM [U-15N] DADAR-DSRBD1,
REMARK 210 90% H2O/10% D2O; 0.8-1.2 MM [U-
REMARK 210 13C; U-15N] DADAR-DSRBD1, 90%
REMARK 210 H2O/10% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 2D 1H-13C HSQC
REMARK 210 ALIPHATIC; 2D 1H-13C HSQC
REMARK 210 AROMATIC; 3D HNCA; 3D HNCACB; 3D
REMARK 210 CBCA(CO)NH; 3D HCCH-TOCSY; 3D
REMARK 210 H(CCO)NH; 3D 1H-15N NOESY; 3D 1H-
REMARK 210 13C NOESY ALIPHATIC; 3D 1H-13C
REMARK 210 NOESY AROMATIC
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 600 MHZ; 700 MHZ; 900
REMARK 210 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : TOPSPIN 2.1, SPARKY, CYANA 2.1
REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS,
REMARK 210 SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 100
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE 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 465
REMARK 465 MISSING RESIDUES
REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE
REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.)
REMARK 465 MODELS 1-20
REMARK 465 RES C SSSEQI
REMARK 465 MET A 27
REMARK 465 GLY A 28
REMARK 465 SER A 29
REMARK 465 SER A 30
REMARK 465 HIS A 31
REMARK 465 HIS A 32
REMARK 465 HIS A 33
REMARK 465 HIS A 34
REMARK 465 HIS A 35
REMARK 465 HIS A 36
REMARK 465 SER A 37
REMARK 465 SER A 38
REMARK 465 GLY A 39
REMARK 465 LEU A 40
REMARK 465 VAL A 41
REMARK 465 PRO A 42
REMARK 465 ARG A 43
REMARK 465 GLY A 44
REMARK 465 SER A 45
REMARK 465 HIS A 46
REMARK 465 MET A 47
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
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 1 ASP A 49 90.55 65.67
REMARK 500 1 ILE A 59 73.77 53.95
REMARK 500 1 PRO A 60 99.91 -60.92
REMARK 500 1 LEU A 72 -71.79 -90.88
REMARK 500 1 ALA A 89 75.91 -165.62
REMARK 500 1 LYS A 138 75.06 53.23
REMARK 500 2 LEU A 72 -66.29 -94.92
REMARK 500 2 ALA A 89 77.14 -153.41
REMARK 500 2 VAL A 133 69.03 61.95
REMARK 500 2 PRO A 136 94.40 -60.83
REMARK 500 2 LYS A 138 121.37 71.43
REMARK 500 2 PRO A 139 106.56 -53.89
REMARK 500 3 ASP A 49 120.84 65.21
REMARK 500 3 LEU A 72 -65.08 -96.67
REMARK 500 3 ALA A 89 72.59 -155.59
REMARK 500 3 LYS A 129 26.70 47.88
REMARK 500 3 PRO A 139 -155.50 -80.73
REMARK 500 4 GLU A 57 55.51 -146.35
REMARK 500 4 PRO A 86 -174.83 -68.25
REMARK 500 4 ALA A 89 74.25 -160.62
REMARK 500 4 SER A 135 81.81 -152.23
REMARK 500 5 ASP A 49 174.74 72.08
REMARK 500 5 ILE A 59 107.00 -52.23
REMARK 500 5 PRO A 62 92.54 -59.69
REMARK 500 5 ALA A 89 75.90 -159.91
REMARK 500 5 GLN A 127 -146.86 -126.88
REMARK 500 5 PHE A 128 81.90 70.58
REMARK 500 5 PRO A 136 87.42 -65.77
REMARK 500 6 GLN A 61 86.74 66.81
REMARK 500 6 PRO A 62 45.58 -74.94
REMARK 500 6 LEU A 72 -70.41 -85.85
REMARK 500 6 ALA A 89 75.98 -162.08
REMARK 500 6 ASP A 99 17.29 59.72
REMARK 500 6 PHE A 128 -79.28 -97.66
REMARK 500 6 LYS A 129 146.79 175.70
REMARK 500 6 PRO A 139 54.57 -90.56
REMARK 500 7 PRO A 50 -73.09 -53.25
REMARK 500 7 CYS A 55 149.82 -170.21
REMARK 500 7 PRO A 62 41.13 -72.01
REMARK 500 7 PRO A 86 -178.20 -67.81
REMARK 500 7 LYS A 129 -72.51 -139.96
REMARK 500 7 PRO A 136 84.49 -64.67
REMARK 500 8 LEU A 72 -68.51 -95.82
REMARK 500 8 ALA A 89 75.14 -155.72
REMARK 500 8 PRO A 139 -158.37 -82.86
REMARK 500 9 LYS A 52 48.72 -88.13
REMARK 500 9 GLN A 61 98.09 65.76
REMARK 500 9 PRO A 62 -142.27 -74.73
REMARK 500 9 ASP A 99 -9.79 66.73
REMARK 500 9 PRO A 136 97.72 -65.49
REMARK 500
REMARK 500 THIS ENTRY HAS 105 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 17936 RELATED DB: BMRB
DBREF 2LJH A 48 140 UNP Q9NII1 ADAR_DROME 48 140
SEQADV 2LJH MET A 27 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH GLY A 28 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH SER A 29 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH SER A 30 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH HIS A 31 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH HIS A 32 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH HIS A 33 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH HIS A 34 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH HIS A 35 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH HIS A 36 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH SER A 37 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH SER A 38 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH GLY A 39 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH LEU A 40 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH VAL A 41 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH PRO A 42 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH ARG A 43 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH GLY A 44 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH SER A 45 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH HIS A 46 UNP Q9NII1 EXPRESSION TAG
SEQADV 2LJH MET A 47 UNP Q9NII1 EXPRESSION TAG
SEQRES 1 A 114 MET GLY SER SER HIS HIS HIS HIS HIS HIS SER SER GLY
SEQRES 2 A 114 LEU VAL PRO ARG GLY SER HIS MET SER ASP PRO LYS LYS
SEQRES 3 A 114 LYS MET CYS LYS GLU ARG ILE PRO GLN PRO LYS ASN THR
SEQRES 4 A 114 VAL ALA MET LEU ASN GLU LEU ARG HIS GLY LEU ILE TYR
SEQRES 5 A 114 LYS LEU GLU SER GLN THR GLY PRO VAL HIS ALA PRO LEU
SEQRES 6 A 114 PHE THR ILE SER VAL GLU VAL ASP GLY GLN LYS TYR LEU
SEQRES 7 A 114 GLY GLN GLY ARG SER LYS LYS VAL ALA ARG ILE GLU ALA
SEQRES 8 A 114 ALA ALA THR ALA LEU ARG SER PHE ILE GLN PHE LYS ASP
SEQRES 9 A 114 GLY ALA VAL LEU SER PRO LEU LYS PRO ALA
HELIX 1 1 ASN A 64 ARG A 73 1 10
HELIX 2 2 SER A 109 ILE A 126 1 18
SHEET 1 A 3 ILE A 77 THR A 84 0
SHEET 2 A 3 LEU A 91 VAL A 98 -1 O SER A 95 N LYS A 79
SHEET 3 A 3 GLN A 101 GLY A 107 -1 O GLY A 107 N PHE A 92
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
(ATOM LINES ARE NOT SHOWN.)
END
