HEADER ELECTRON TRANSPORT 21-OCT-11 2LKU
TITLE SOLUTION STRUCTURE OF REDUCED POPLAR APO GRXS14
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: GRXS14;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: POPULUS TRICHOCARPA;
SOURCE 3 ORGANISM_TAXID: 3694;
SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;
SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PET-3D
KEYWDS GRXS14, GLUTAREDOXIN, GLUTATHIONE, ELECTRON TRANSPORT
EXPDTA SOLUTION NMR
NUMMDL 20
AUTHOR L.WANG,B.XIA
REVDAT 1 24-OCT-12 2LKU 0
JRNL AUTH L.WANG,B.XIA
JRNL TITL SOLUTION STRUCTURE OF REDUCED POPLAR APO GRXS14
JRNL REF TO BE PUBLISHED
JRNL REFN
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER 9.0
REMARK 3 AUTHORS : CASE, DARDEN, CHEATHAM, III, SIMMERLING, WANG,
REMARK 3 DUKE, LUO, ... AND KOLLM
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: USING AMBER FF03 FORCE FILED REFINEMENT
REMARK 4
REMARK 4 2LKU COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 01-NOV-11.
REMARK 100 THE RCSB ID CODE IS RCSB102504.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.5
REMARK 210 IONIC STRENGTH : 80
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 0.2 MM [U-13C; U-15N] APO GRXS14
REMARK 210 PROTEIN-1, 30 MM TRIS-2, 50 MM
REMARK 210 SODIUM CHLORIDE-3, 20 MM GSH-4,
REMARK 210 95 % H2O-5, 5 % [U-2H] D2O-6, 95%
REMARK 210 H2O/5% D2O
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-15N HSQC; 3D 1H-15N NOESY;
REMARK 210 3D 1H-13C NOESY ALIPHATIC; 3D 1H-
REMARK 210 13C NOESY AROMATIC; 3D 1H-15N
REMARK 210 TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ; 800 MHZ
REMARK 210 SPECTROMETER MODEL : AVANCE
REMARK 210 SPECTROMETER MANUFACTURER : BRUKER
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : CYANA 3.0, DYANA 3.0, NMRDRAW,
REMARK 210 NMRPIPE, NMRVIEW, PROCHECKNMR,
REMARK 210 SANE, TOPSPIN, TALOS
REMARK 210 METHOD USED : 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 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: 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 ASN A 47 68.42 123.74
REMARK 500 1 SER A 70 -2.24 107.80
REMARK 500 1 THR A 73 165.13 74.33
REMARK 500 2 LYS A 19 -63.27 61.05
REMARK 500 2 ASN A 47 64.70 117.71
REMARK 500 2 GLU A 59 -34.64 69.00
REMARK 500 2 ASP A 80 -22.68 64.44
REMARK 500 3 LYS A 19 -59.53 62.14
REMARK 500 3 MET A 24 -173.18 -170.59
REMARK 500 3 LYS A 25 -154.93 -82.19
REMARK 500 3 ASN A 47 57.34 109.58
REMARK 500 3 ASP A 80 -17.90 59.38
REMARK 500 4 LYS A 19 -66.16 59.56
REMARK 500 4 LYS A 25 37.97 -78.72
REMARK 500 4 ASN A 47 55.83 115.58
REMARK 500 4 SER A 70 -35.73 69.24
REMARK 500 4 ASP A 80 -25.74 63.37
REMARK 500 5 PHE A 35 -71.25 -55.76
REMARK 500 5 ASN A 47 47.16 112.61
REMARK 500 5 ILE A 55 -169.49 -119.15
REMARK 500 5 LEU A 56 -56.88 76.90
REMARK 500 5 SER A 70 -29.91 69.41
REMARK 500 5 THR A 73 156.93 77.99
REMARK 500 5 ASP A 80 -24.92 61.85
REMARK 500 6 ASN A 47 70.09 115.27
REMARK 500 6 LEU A 56 -37.12 75.05
REMARK 500 6 SER A 70 -17.20 124.06
REMARK 500 6 THR A 73 165.49 80.30
REMARK 500 6 ASP A 80 -24.80 60.63
REMARK 500 7 ALA A 2 -155.66 -152.62
REMARK 500 7 LEU A 3 36.87 -75.86
REMARK 500 7 LYS A 19 -74.92 58.55
REMARK 500 7 LYS A 25 21.48 -79.10
REMARK 500 7 ASN A 47 55.99 111.15
REMARK 500 7 GLU A 57 -107.29 79.61
REMARK 500 7 SER A 70 -41.53 74.53
REMARK 500 7 THR A 73 162.62 75.13
REMARK 500 7 ASP A 80 -43.09 63.67
REMARK 500 8 LEU A 3 49.14 -83.33
REMARK 500 8 VAL A 20 122.90 132.31
REMARK 500 8 LYS A 25 45.02 -80.10
REMARK 500 8 ASN A 47 52.50 108.08
REMARK 500 8 LEU A 56 -14.19 68.75
REMARK 500 8 SER A 70 -8.02 74.64
REMARK 500 8 ASP A 80 103.17 -51.69
REMARK 500 9 LEU A 3 93.46 -69.30
REMARK 500 9 THR A 4 -50.10 132.99
REMARK 500 9 LYS A 19 -27.74 60.77
REMARK 500 9 ASN A 47 54.19 117.75
REMARK 500 9 LEU A 56 -52.20 77.71
REMARK 500
REMARK 500 THIS ENTRY HAS 115 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 11071 RELATED DB: BMRB
REMARK 900 APO FORM OF GRXS14
REMARK 900 RELATED ID: 11249 RELATED DB: BMRB
REMARK 900 HOLO FORM OF GRXS14, CONTAINING A [2FE-2S] CLUSTER
REMARK 999
REMARK 999 SEQUENCE
REMARK 999 A SEQUENCE DATABASE REFERENCE FOR THIS PROTEIN
REMARK 999 DOES NOT CURRENTLY EXIST.
DBREF 2LKU A 1 109 PDB 2LKU 2LKU 1 109
SEQRES 1 A 109 MET ALA LEU THR PRO ALA LEU LYS THR THR LEU ASP LYS
SEQRES 2 A 109 VAL VAL THR SER HIS LYS VAL VAL LEU PHE MET LYS GLY
SEQRES 3 A 109 THR LYS ASP PHE PRO GLN CYS GLY PHE SER GLN THR VAL
SEQRES 4 A 109 VAL GLN ILE LEU LYS SER LEU ASN ALA PRO PHE GLU SER
SEQRES 5 A 109 VAL ASN ILE LEU GLU ASN GLU LEU LEU ARG GLN GLY LEU
SEQRES 6 A 109 LYS GLU TYR SER SER TRP PRO THR PHE PRO GLN LEU TYR
SEQRES 7 A 109 ILE ASP GLY GLU PHE PHE GLY GLY CYS ASP ILE THR VAL
SEQRES 8 A 109 GLU ALA TYR LYS SER GLY GLU LEU GLN GLU GLN VAL GLU
SEQRES 9 A 109 LYS ALA MET CYS SER
HELIX 1 1 ALA A 6 HIS A 18 1 13
HELIX 2 2 GLY A 34 ALA A 48 1 15
HELIX 3 3 ASN A 58 SER A 70 1 13
HELIX 4 4 GLY A 86 SER A 96 1 11
HELIX 5 5 GLY A 97 SER A 109 1 13
SHEET 1 A 4 GLU A 51 ASN A 54 0
SHEET 2 A 4 VAL A 20 MET A 24 1 N LEU A 22 O VAL A 53
SHEET 3 A 4 GLN A 76 ILE A 79 -1 O TYR A 78 N VAL A 21
SHEET 4 A 4 GLU A 82 GLY A 85 -1 O GLU A 82 N ILE A 79
CISPEP 1 PHE A 74 PRO A 75 1 -2.69
CISPEP 2 PHE A 74 PRO A 75 2 2.26
CISPEP 3 PHE A 74 PRO A 75 3 2.45
CISPEP 4 PHE A 74 PRO A 75 4 -3.03
CISPEP 5 PHE A 74 PRO A 75 5 3.00
CISPEP 6 PHE A 74 PRO A 75 6 4.69
CISPEP 7 PHE A 74 PRO A 75 7 -2.41
CISPEP 8 PHE A 74 PRO A 75 8 0.41
CISPEP 9 PHE A 74 PRO A 75 9 -3.00
CISPEP 10 PHE A 74 PRO A 75 10 7.95
CISPEP 11 PHE A 74 PRO A 75 11 5.91
CISPEP 12 PHE A 74 PRO A 75 12 5.36
CISPEP 13 PHE A 74 PRO A 75 13 2.52
CISPEP 14 PHE A 74 PRO A 75 14 -2.02
CISPEP 15 PHE A 74 PRO A 75 15 -3.25
CISPEP 16 PHE A 74 PRO A 75 16 1.83
CISPEP 17 PHE A 74 PRO A 75 17 -6.45
CISPEP 18 PHE A 74 PRO A 75 18 1.64
CISPEP 19 PHE A 74 PRO A 75 19 -1.60
CISPEP 20 PHE A 74 PRO A 75 20 -2.18
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
