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PDBsum entry 1fkt

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Cis-trans isomerase PDB id
1fkt
Jmol
Contents
Protein chain
107 a.a.
HEADER    CIS-TRANS ISOMERASE                     05-MAR-92   1FKT
TITLE     SOLUTION STRUCTURE OF FKBP, A ROTAMASE ENZYME AND RECEPTOR
TITLE    2 FOR FK506 AND RAPAMYCIN
COMPND    MOL_ID: 1;
COMPND   2 MOLECULE: FK506 AND RAPAMYCIN-BINDING PROTEIN;
COMPND   3 CHAIN: A;
COMPND   4 ENGINEERED: YES
SOURCE    MOL_ID: 1;
SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;
SOURCE   3 ORGANISM_COMMON: HUMAN;
SOURCE   4 ORGANISM_TAXID: 9606;
SOURCE   5 CELL_LINE: S2
KEYWDS    CIS-TRANS ISOMERASE
EXPDTA    SOLUTION NMR
AUTHOR    S.W.MICHNICK,M.K.ROSEN,T.J.WANDLESS,M.KARPLUS,S.L.SCHREIBER
REVDAT   2   24-FEB-09 1FKT    1       VERSN
REVDAT   1   31-JAN-94 1FKT    0
JRNL        AUTH   S.W.MICHNICK,M.K.ROSEN,T.J.WANDLESS,M.KARPLUS,
JRNL        AUTH 2 S.L.SCHREIBER
JRNL        TITL   SOLUTION STRUCTURE OF FKBP, A ROTAMASE ENZYME AND
JRNL        TITL 2 RECEPTOR FOR FK506 AND RAPAMYCIN.
JRNL        REF    SCIENCE                       V. 252   836 1991
JRNL        REFN                   ISSN 0036-8075
JRNL        PMID   1709301
REMARK   1
REMARK   1 REFERENCE 1
REMARK   1  AUTH   M.K.ROSEN,S.W.MICHNICK,M.KARPLUS,S.L.SCHREIBER
REMARK   1  TITL   PROTON AND NITROGEN SEQUENTIAL ASSIGNMENTS AND
REMARK   1  TITL 2 SECONDARY STRUCTURE DETERMINATION OF THE HUMAN
REMARK   1  TITL 3 FK506 AND RAPAMYCIN BINDING PROTEIN
REMARK   1  REF    BIOCHEMISTRY                  V.  30  4774 1991
REMARK   1  REFN                   ISSN 0006-2960
REMARK   1 REFERENCE 2
REMARK   1  AUTH   R.F.STANDAERT,A.GALAT,G.L.VERDINE,S.L.SCHREIBER
REMARK   1  TITL   MOLECULAR CLONING AND OVEREXPRESSION OF THE HUMAN
REMARK   1  TITL 2 FK506-BINDING PROTEIN FKBP
REMARK   1  REF    NATURE                        V. 346   671 1990
REMARK   1  REFN                   ISSN 0028-0836
REMARK   2
REMARK   2 RESOLUTION. NOT APPLICABLE.
REMARK   3
REMARK   3 REFINEMENT.
REMARK   3   PROGRAM     : X-PLOR
REMARK   3   AUTHORS     : BRUNGER
REMARK   3
REMARK   3  OTHER REFINEMENT REMARKS: NULL
REMARK   4
REMARK   4 1FKT COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210  EXPERIMENT TYPE                : NMR
REMARK 210  TEMPERATURE           (KELVIN) : NULL
REMARK 210  PH                             : NULL
REMARK 210  IONIC STRENGTH                 : NULL
REMARK 210  PRESSURE                       : NULL
REMARK 210  SAMPLE CONTENTS                : NULL
REMARK 210
REMARK 210  NMR EXPERIMENTS CONDUCTED      : NULL
REMARK 210  SPECTROMETER FIELD STRENGTH    : NULL
REMARK 210  SPECTROMETER MODEL             : NULL
REMARK 210  SPECTROMETER MANUFACTURER      : NULL
REMARK 210
REMARK 210  STRUCTURE DETERMINATION.
REMARK 210   SOFTWARE USED                 : NULL
REMARK 210   METHOD USED                   : NULL
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED   : NULL
REMARK 210 CONFORMERS, NUMBER SUBMITTED    : 1
REMARK 210 CONFORMERS, SELECTION CRITERIA  : NULL
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
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 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    ARG A  13   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.3 DEGREES
REMARK 500    ARG A  18   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.4 DEGREES
REMARK 500    ARG A  40   NE  -  CZ  -  NH1 ANGL. DEV. =  -5.3 DEGREES
REMARK 500    ARG A  42   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.4 DEGREES
REMARK 500    ARG A  57   NE  -  CZ  -  NH1 ANGL. DEV. =  -3.8 DEGREES
REMARK 500    TRP A  59   CG  -  CD1 -  NE1 ANGL. DEV. =  -7.2 DEGREES
REMARK 500    TRP A  59   CD1 -  NE1 -  CE2 ANGL. DEV. =   8.4 DEGREES
REMARK 500    TRP A  59   NE1 -  CE2 -  CZ2 ANGL. DEV. =  12.1 DEGREES
REMARK 500    TRP A  59   NE1 -  CE2 -  CD2 ANGL. DEV. =  -7.5 DEGREES
REMARK 500    TRP A  59   CG  -  CD2 -  CE3 ANGL. DEV. =  -6.5 DEGREES
REMARK 500    GLU A  61   OE1 -  CD  -  OE2 ANGL. DEV. =   7.5 DEGREES
REMARK 500    ARG A  71   NE  -  CZ  -  NH1 ANGL. DEV. =  -4.3 DEGREES
REMARK 500    LYS A  73   N   -  CA  -  C   ANGL. DEV. = -16.9 DEGREES
REMARK 500    GLU A 107   N   -  CA  -  C   ANGL. DEV. = -18.2 DEGREES
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    GLU A  31      -59.33    -19.01
REMARK 500    ASP A  32       20.51   -140.03
REMARK 500    LYS A  34     -168.26   -160.63
REMARK 500    SER A  39       73.75   -106.10
REMARK 500    ARG A  40       50.61   -101.67
REMARK 500    ARG A  42      -76.87    -17.91
REMARK 500    LYS A  44       79.38   -157.24
REMARK 500    PRO A  45      157.54    -36.64
REMARK 500    GLN A  53       54.96     38.60
REMARK 500    ALA A  81     -115.52   -116.44
REMARK 500    TYR A  82       58.70   -114.16
REMARK 500    PRO A  88       87.84    -57.11
REMARK 500    PRO A  92      170.52    -56.55
REMARK 500    PRO A  93      170.44    -58.56
REMARK 500    HIS A  94       57.72     18.42
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    ARG A  13         0.29    SIDE_CHAIN
REMARK 500    ARG A  18         0.32    SIDE_CHAIN
REMARK 500    ARG A  40         0.26    SIDE_CHAIN
REMARK 500    ARG A  42         0.24    SIDE_CHAIN
REMARK 500    ARG A  57         0.31    SIDE_CHAIN
REMARK 500    ARG A  71         0.29    SIDE_CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: BND
REMARK 800 EVIDENCE_CODE: UNKNOWN
REMARK 800 SITE_DESCRIPTION: NULL
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1FKR   RELATED DB: PDB
REMARK 900 RELATED ID: 1FKS   RELATED DB: PDB
DBREF  1FKT A    1   107  UNP    P62942   FKB1A_HUMAN      1    107
SEQRES   1 A  107  GLY VAL GLN VAL GLU THR ILE SER PRO GLY ASP GLY ARG
SEQRES   2 A  107  THR PHE PRO LYS ARG GLY GLN THR CYS VAL VAL HIS TYR
SEQRES   3 A  107  THR GLY MET LEU GLU ASP GLY LYS LYS PHE ASP SER SER
SEQRES   4 A  107  ARG ASP ARG ASN LYS PRO PHE LYS PHE MET LEU GLY LYS
SEQRES   5 A  107  GLN GLU VAL ILE ARG GLY TRP GLU GLU GLY VAL ALA GLN
SEQRES   6 A  107  MET SER VAL GLY GLN ARG ALA LYS LEU THR ILE SER PRO
SEQRES   7 A  107  ASP TYR ALA TYR GLY ALA THR GLY HIS PRO GLY ILE ILE
SEQRES   8 A  107  PRO PRO HIS ALA THR LEU VAL PHE ASP VAL GLU LEU LEU
SEQRES   9 A  107  LYS LEU GLU
HELIX    1  H1 ARG A   57  GLN A   65  1LAST RESIDUE MAY BE 3/10           9
SHEET    1  S1 5 VAL A   2  SER A   8  0
SHEET    2  S1 5 ARG A  71  SER A  77 -1
SHEET    3  S1 5 LEU A  97  LEU A 106 -1
SHEET    4  S1 5 THR A  21  GLU A  31 -1
SHEET    5  S1 5 LYS A  35  SER A  38 -1
SHEET    1  S2 5 VAL A   2  SER A   8  0
SHEET    2  S2 5 ARG A  71  SER A  77 -1
SHEET    3  S2 5 LEU A  97  LEU A 106 -1
SHEET    4  S2 5 THR A  21  GLU A  31 -1
SHEET    5  S2 5 PHE A  46  MET A  49 -1
SITE     1 BND  8 TYR A  26  PHE A  36  PHE A  46  VAL A  55
SITE     2 BND  8 ILE A  56  TRP A  59  TYR A  82  PHE A  99
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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