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PDBsum entry 2lj4

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Isomerase PDB id
2lj4
Jmol
Contents
Protein chain
115 a.a.
HEADER    ISOMERASE                               06-SEP-11   2LJ4
TITLE     SOLUTION STRUCTURE OF THE TBPIN1
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: PEPTIDYL-PROLYL CIS-TRANS ISOMERASE/ROTAMASE, PUTATIVE;
COMPND   3 CHAIN: A;
COMPND   4 SYNONYM: PROLYL CIS/TRANS ISOMERASE TBPIN1;
COMPND   5 EC: 5.2.1.8;
COMPND   6 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI;
SOURCE   3 ORGANISM_TAXID: 5691;
SOURCE   4 GENE: TBPIN1;
SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 562;
SOURCE   7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3);
SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: VECTOR;
SOURCE   9 EXPRESSION_SYSTEM_VECTOR: PET28B
KEYWDS    TBPIN1, ISOMERASE
EXPDTA    SOLUTION NMR
NUMMDL    20
AUTHOR    L.SUN,D.LIN,Y.ZHAO
REVDAT   1   22-AUG-12 2LJ4    0
JRNL        AUTH   L.SUN,X.WU,Y.PENG,J.Y.GOH,T.-C.LIOU,D.LIN,Y.ZHAO
JRNL        TITL   SOLUTION STRUCTURAL ANALYSIS OF THE SINGLE-DOMAIN PARVULIN
JRNL        TITL 2 TBPIN1
JRNL        REF    PLOS ONE                      V.   7 43017 2012
JRNL        REFN                   ESSN 1932-6203
JRNL        DOI    10.1371/JOURNAL.PONE.0043017.G001
REMARK   2
REMARK   2 RESOLUTION. NOT APPLICABLE.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : CNS 1.2
REMARK   3   AUTHORS     : BRUNGER A. T. ET.AL.
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 2LJ4 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 16-SEP-11.
REMARK 100 THE RCSB ID CODE IS RCSB102444.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210  EXPERIMENT TYPE                : NMR
REMARK 210  TEMPERATURE           (KELVIN) : 298
REMARK 210  PH                             : 7.0
REMARK 210  IONIC STRENGTH                 : 20
REMARK 210  PRESSURE                       : 101325 PA
REMARK 210  SAMPLE CONTENTS                : 0.8-1.0 MM [U-99% 13C; U-99%
REMARK 210                                   15N] PROLYL CIS/TRANS ISOMERASE
REMARK 210                                   TBPIN1-1, 90% H2O/10% D2O
REMARK 210
REMARK 210  NMR EXPERIMENTS CONDUCTED      : 2D 1H-15N HSQC; 2D 1H-13C HSQC;
REMARK 210                                   3D CBCA(CO)NH; 3D HNCACB; 3D
REMARK 210                                   HN(CO)CA; 3D HNCO; 3D HCACO; 3D
REMARK 210                                   HBHA(CO)NH; 3D H(CCO)NH; 3D 1H-
REMARK 210                                   15N TOCSY; 3D 1H-15N NOESY; 3D
REMARK 210                                   C(CO)NH; 3D HCCH-TOCSY; 3D CCH-
REMARK 210                                   TOCSY; 3D 1H-13C NOESY
REMARK 210  SPECTROMETER FIELD STRENGTH    : 600 MHZ
REMARK 210  SPECTROMETER MODEL             : INOVA
REMARK 210  SPECTROMETER MANUFACTURER      : VARIAN
REMARK 210
REMARK 210  STRUCTURE DETERMINATION.
REMARK 210   SOFTWARE USED                 : NULL
REMARK 210   METHOD USED                   : SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED   : 200
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: 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   HZ3  LYS A    16     OD2  ASP A    67              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  8 TYR A  37   CE1   TYR A  37   CZ      0.095
REMARK 500  8 TYR A  37   CZ    TYR A  37   CE2    -0.095
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 SER A   5       89.25     63.86
REMARK 500  1 SER A  20       46.84    -90.83
REMARK 500  1 ARG A  21      -35.55     70.87
REMARK 500  1 ASP A  30      -67.98    -94.27
REMARK 500  1 MET A  85     -144.97   -107.94
REMARK 500  1 ILE A 104      107.95    -43.10
REMARK 500  2 ARG A  21      -20.04     72.50
REMARK 500  2 ASP A  30      -71.36   -115.93
REMARK 500  2 GLU A  84       46.71    -83.55
REMARK 500  2 MET A  85     -122.59   -137.68
REMARK 500  2 ILE A 104      113.34    -39.48
REMARK 500  2 SER A 109      -61.37    -91.51
REMARK 500  3 SER A   5      -80.37   -144.83
REMARK 500  3 SER A  20       37.21    -77.44
REMARK 500  3 ARG A  21      -36.17     68.31
REMARK 500  3 PRO A  23     -151.72    -81.99
REMARK 500  3 VAL A  24      111.17     64.06
REMARK 500  3 ASP A  30      -68.41   -144.79
REMARK 500  3 MET A  85     -122.02   -137.41
REMARK 500  3 SER A 109      -60.53   -100.30
REMARK 500  4 SER A  18      109.50    -53.16
REMARK 500  4 SER A  20       38.76    -84.46
REMARK 500  4 ARG A  21      -34.00     72.86
REMARK 500  4 ASP A  30      -65.59    -91.72
REMARK 500  4 GLU A  84       34.27    -91.21
REMARK 500  4 MET A  85     -123.16   -131.05
REMARK 500  4 ILE A  98      118.09    -38.05
REMARK 500  4 ILE A 104      109.86    -39.86
REMARK 500  5 SER A   5      -75.96    -55.04
REMARK 500  5 SER A  18      109.51    -54.13
REMARK 500  5 SER A  20       40.17    -90.12
REMARK 500  5 ARG A  21      -34.20     75.38
REMARK 500  5 ASP A  30     -139.18   -107.45
REMARK 500  5 MET A  85     -105.44    -99.06
REMARK 500  5 ILE A 104      108.28    -44.62
REMARK 500  6 GLU A   6      -17.59   -147.46
REMARK 500  6 SER A  20       45.59    -88.68
REMARK 500  6 ARG A  21      -32.50     75.80
REMARK 500  6 ASP A  30      -79.22   -113.78
REMARK 500  6 GLU A  84       48.18    -97.99
REMARK 500  6 MET A  85     -101.22   -135.58
REMARK 500  6 ILE A 104      100.20    -50.11
REMARK 500  6 SER A 109      -60.76    -97.50
REMARK 500  7 SER A  18      109.80    -52.62
REMARK 500  7 SER A  20       48.67    -91.60
REMARK 500  7 ARG A  21      -34.46     71.27
REMARK 500  7 ASP A  30      -70.07   -131.03
REMARK 500  7 MET A  85     -131.78   -122.13
REMARK 500  7 MET A  86      -93.30    -91.97
REMARK 500  7 LYS A  87      -56.43   -163.58
REMARK 500
REMARK 500 THIS ENTRY HAS     143 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 17918   RELATED DB: BMRB
DBREF  2LJ4 A    4   118  UNP    Q57YG1   Q57YG1_9TRYP     1    115
SEQRES   1 A  115  MET SER GLU LYS LEU ARG ALA ALA HIS LEU LEU VAL LYS
SEQRES   2 A  115  PHE SER GLY SER ARG ASN PRO VAL SER ARG ARG THR GLY
SEQRES   3 A  115  ASP SER THR ALA ASP VAL THR TYR GLU ASP ALA ILE LYS
SEQRES   4 A  115  GLU LEU GLN LYS TRP SER GLN ARG ILE ALA SER GLY GLU
SEQRES   5 A  115  VAL SER PHE GLU GLU ALA ALA SER GLN ARG SER ASP CYS
SEQRES   6 A  115  GLY SER TYR ALA SER GLY GLY ASP LEU GLY PHE PHE SER
SEQRES   7 A  115  SER GLY GLU MET MET LYS PRO PHE GLU ASP ALA VAL ARG
SEQRES   8 A  115  ALA LEU LYS ILE GLY ASP ILE SER PRO ILE VAL GLN THR
SEQRES   9 A  115  ASP SER GLY LEU HIS ILE ILE LYS ARG LEU ALA
HELIX    1   1 THR A   36  GLY A   54  1                                  19
HELIX    2   2 SER A   57  SER A   66  1                                  10
HELIX    3   3 CYS A   68  SER A   73  5                                   6
HELIX    4   4 MET A   86  ARG A   94  1                                   9
SHEET    1   A 4 ASP A  76  SER A  81  0
SHEET    2   A 4 LYS A   7  VAL A  15 -1  N  ALA A  10   O  LEU A  77
SHEET    3   A 4 LEU A 111  ARG A 116 -1  O  LYS A 115   N  ALA A  11
SHEET    4   A 4 VAL A 105  GLN A 106 -1  N  VAL A 105   O  HIS A 112
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
      
PROCHECK
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