2bbm
HEADER    CALCIUM-BINDING PROTEIN                 16-JUL-92   2BBM      2BBM   2
COMPND    CALMODULIN (CALCIUM-BOUND) COMPLEXED WITH RABBIT SKELETAL     2BBM   3
COMPND   2 MYOSIN LIGHT CHAIN KINASE (CALMODULIN-BINDING DOMAIN)        2BBM   4
COMPND   3 (NMR, MINIMIZED AVERAGE STRUCTURE)                           2BBM   5
SOURCE    CALMODULIN: (DROSOPHILA MELANOGASTER); PEPTIDE: SYNTHETIC     2BBM   6
EXPDTA    NMR                                                           2BBM   7
AUTHOR    G.M.CLORE,A.BAX,M.IKURA,A.M.GRONENBORN                        2BBM   8
REVDAT   1   31-JAN-94 2BBM    0                                        2BBM   9
JRNL        AUTH   M.IKURA,G.M.CLORE,A.M.GRONENBORN,G.ZHU,C.B.KLEE,     2BBM  10
JRNL        AUTH 2 A.BAX                                                2BBM  11
JRNL        TITL   SOLUTION STRUCTURE OF A CALMODULIN-*TARGET PEPTIDE   2BBM  12
JRNL        TITL 2 COMPLEX BY MULTIDIMENSIONAL /NMR$                    2BBM  13
JRNL        REF    SCIENCE                       V. 256   632 1992      2BBM  14
JRNL        REFN   ASTM SCIEAS  US ISSN 0036-8075                  038  2BBM  15
REMARK   1                                                              2BBM  16
REMARK   2                                                              2BBM  17
REMARK   2 RESOLUTION. NOT APPLICABLE.  SEE REMARK 4.                   2BBM  18
REMARK   3                                                              2BBM  19
REMARK   3 REFINEMENT. NONE.                                            2BBM  20
REMARK   4                                                              2BBM  21
REMARK   4 THESE COORDINATES WERE GENERATED FROM SOLUTION NMR DATA.     2BBM  22
REMARK   4 PROTEIN DATA BANK CONVENTIONS REQUIRE THAT *CRYST1* AND      2BBM  23
REMARK   4 *SCALE* RECORDS BE INCLUDED, BUT THE VALUES ON THESE         2BBM  24
REMARK   4 RECORDS ARE MEANINGLESS.                                     2BBM  25
REMARK   5                                                              2BBM  26
REMARK   5 DETAILS OF THE STRUCTURE DETERMINATION AND ALL STRUCTURAL    2BBM  27
REMARK   5 STATISTICS ARE GIVEN IN THE PAPER CITED ON *JRNL* RECORDS    2BBM  28
REMARK   5 ABOVE (I.E. AGREEMENT WITH EXPERIMENTAL RESTRAINTS,          2BBM  29
REMARK   5 DEVIATIONS FROM IDEALITY FOR BOND LENGTHS, ANGLES, PLANES    2BBM  30
REMARK   5 AND CHIRALITY, NON-BONDED CONTACTS, ATOMIC RMS DIFFERENCES   2BBM  31
REMARK   5 BETWEEN THE CALCULATED STRUCTURES).                          2BBM  32
REMARK   5                                                              2BBM  33
REMARK   5 THE STRUCTURES ARE BASED ON 1827 INTERPROTON DISTANCE        2BBM  34
REMARK   5 RESTRAINTS DERIVED FROM NOE MEASUREMENTS; 148                2BBM  35
REMARK   5 HYDROGEN-BONDING DISTANCE RESTRAINTS FOR 74 HYDROGEN-BONDS   2BBM  36
REMARK   5 IDENTIFIED ON THE BASIS OF THE NOE AND AMIDE PROTON          2BBM  37
REMARK   5 EXCHANGE DATA, AS WELL AS THE INITIAL STRUCTURE              2BBM  38
REMARK   5 CALCULATIONS; 24 RESTRAINTS FOR THE 4 CALCIUM IONS,          2BBM  39
REMARK   5 AND 113 PHI TORSION ANGLE RESTRAINTS DERIVED FROM COUPLING   2BBM  40
REMARK   5 DATA, CONSTANTS, NOE AND 13C SECONDARY CHEMICAL SHIFTS.      2BBM  41
REMARK   5                                                              2BBM  42
REMARK   5 THE METHOD USED TO DETERMINE THE STRUCTURES IS THE HYBRID    2BBM  43
REMARK   5 METRIC MATRIX DISTANCE GEOMETRY-DYNAMICAL SIMULATED          2BBM  44
REMARK   5 ANNEALING METHOD [M.NILGES, G.M.CLORE, AND A.M.GRONENBORN,   2BBM  45
REMARK   5 FEBS LETT. 229, 317-324 (1988)].                             2BBM  46
REMARK   6                                                              2BBM  47
REMARK   6 A TOTAL OF 21 STRUCTURES WERE CALCULATED.                    2BBM  48
REMARK   6 THE COORDINATES OF THE RESTRAINED MINIMIZED STRUCTURE ARE    2BBM  49
REMARK   6 PRESENTED IN THIS ENTRY.  THIS WAS OBTAINED BY AVERAGING     2BBM  50
REMARK   6 THE COORDINATES OF THE INDIVIDUAL STRUCTURES AND SUBJECTING  2BBM  51
REMARK   6 THE RESULTING COORDINATES TO RESTRAINED MINIMIZATION.  THE   2BBM  52
REMARK   6 COORDINATES OF THE 21 INDIVIDUAL SA STRUCTURES ARE           2BBM  53
REMARK   6 PRESENTED IN PROTEIN DATA BANK ENTRY 2BBN.                   2BBM  54
REMARK   7                                                              2BBM  55
REMARK   7 THE LAST COLUMN IN THIS COORDINATE FILE REPRESENTS THE       2BBM  56
REMARK   7 ATOMIC RMS DEVIATION OF THE INDIVIDUAL STRUCTURES ABOUT THE  2BBM  57
REMARK   7 MEAN COORDINATE POSITIONS.                                   2BBM  58
REMARK   8                                                              2BBM  59
REMARK   8 RESIDUES 1 - 5, 74 - 82 AND 147 - 148 OF CALMODULIN, AND     2BBM  60
REMARK   8 RESIDUES 1 - 2 AND 22 - 26 OF THE PEPTIDE ARE DISORDERED     2BBM  61
SEQRES   1 A  148  ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS  2BBM  62
SEQRES   2 A  148  GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR  2BBM  63
SEQRES   3 A  148  ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU  2BBM  64
SEQRES   4 A  148  GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE  2BBM  65
SEQRES   5 A  148  ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE  2BBM  66
SEQRES   6 A  148  PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP  2BBM  67
SEQRES   7 A  148  THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL  2BBM  68
SEQRES   8 A  148  PHE ASP LYS ASP GLY ASN GLY PHE ILE SER ALA ALA GLU  2BBM  69
SEQRES   9 A  148  LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR  2BBM  70
SEQRES  10 A  148  ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE  2BBM  71
SEQRES  11 A  148  ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL THR  2BBM  72
SEQRES  12 A  148  MET MET THR SER LYS                                  2BBM  73
SEQRES   1 B   26  LYS ARG ARG TRP LYS LYS ASN PHE ILE ALA VAL SER ALA  2BBM  74
SEQRES   2 B   26  ALA ASN ARG PHE LYS LYS ILE SER SER SER GLY ALA LEU  2BBM  75
HET     CA  A 181       1     CALCIUM ++ ION                            2BBM  76
HET     CA  A 182       1     CALCIUM ++ ION                            2BBM  77
HET     CA  A 183       1     CALCIUM ++ ION                            2BBM  78
HET     CA  A 184       1     CALCIUM ++ ION                            2BBM  79
FORMUL   3   CA    4(CA1 ++)                                            2BBM  80
CRYST1    1.000    1.000    1.000  90.00  90.00  90.00 P 1           1  2BBM  81
ORIGX1      1.000000  0.000000  0.000000        0.00000                 2BBM  82
ORIGX2      0.000000  1.000000  0.000000        0.00000                 2BBM  83
ORIGX3      0.000000  0.000000  1.000000        0.00000                 2BBM  84
SCALE1      1.000000  0.000000  0.000000        0.00000                 2BBM  85
SCALE2      0.000000  1.000000  0.000000        0.00000                 2BBM  86
SCALE3      0.000000  0.000000  1.000000        0.00000                 2BBM  87
(ATOM LINES ARE NOT SHOWN.)
END