HEADER CALCIUM BINDING PROTEIN 11-MAY-88 3CLN 3CLN 3 COMPND CALMODULIN 3CLN 4 SOURCE RAT (RATTUS $RATTUS) TESTIS 3CLN 5 AUTHOR Y.S.BABU,C.E.BUGG,W.J.COOK 3CLN 6 REVDAT 2 09-JAN-89 3CLNA 1 JRNL 3CLNA 1 REVDAT 1 16-JUL-88 3CLN 0 3CLN 7 SPRSDE 16-JUL-88 3CLN 1CLN 3CLN 8 JRNL AUTH Y.S.BABU,C.E.BUGG,W.J.COOK 3CLN 9 JRNL TITL STRUCTURE OF CALMODULIN REFINED AT 2.2 ANGSTROMS 3CLN 10 JRNL TITL 2 RESOLUTION 3CLN 11 JRNL REF J.MOL.BIOL. V. 204 191 1988 3CLNA 2 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 070 3CLNA 3 REMARK 1 3CLN 14 REMARK 1 REFERENCE 1 3CLN 15 REMARK 1 AUTH Y.S.BABU,J.S.SACK,T.J.GREENHOUGH,C.E.BUGG, 3CLN 16 REMARK 1 AUTH 2 A.R.MEANS,W.J.COOK 3CLN 17 REMARK 1 TITL THREE-DIMENSIONAL STRUCTURE OF CALMODULIN 3CLN 18 REMARK 1 REF NATURE V. 315 37 1985 3CLN 19 REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 3CLN 20 REMARK 1 REFERENCE 2 3CLN 21 REMARK 1 AUTH W.J.COOK,J.S.SACK 3CLN 22 REMARK 1 TITL PREPARATION OF CALMODULIN CRYSTALS 3CLN 23 REMARK 1 REF METHODS ENZYMOL. V. 102 143 1983 3CLN 24 REMARK 1 REFN ASTM MENZAU US ISSN 0076-6879 878 3CLN 25 REMARK 1 REFERENCE 3 3CLN 26 REMARK 1 AUTH J.A.PUTKEY,K.F.TS'UI,T.TANAKA,L.LAGACE,J.P.STEIN, 3CLN 27 REMARK 1 AUTH 2 E.C.LAI,A.R.MEANS 3CLN 28 REMARK 1 TITL CHICKEN CALMODULIN GENES. A SPECIES COMPARISON OF 3CLN 29 REMARK 1 TITL 2 $C/DNA$ SEQUENCES AND ISOLATION OF A GENOMIC CLONE 3CLN 30 REMARK 1 REF J.BIOL.CHEM. V. 258 11864 1983 3CLN 31 REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 071 3CLN 32 REMARK 1 REFERENCE 4 3CLN 33 REMARK 1 AUTH W.J.COOK,J.R.DEDMAN,A.R.MEANS,C.E.BUGG 3CLN 34 REMARK 1 TITL CRYSTALLIZATION AND PRELIMINARY X-RAY INVESTIGATION 3CLN 35 REMARK 1 TITL 2 OF CALMODULIN 3CLN 36 REMARK 1 REF J.BIOL.CHEM. V. 255 8152 1980 3CLN 37 REMARK 1 REFN ASTM JBCHA3 US ISSN 0021-9258 071 3CLN 38 REMARK 2 3CLN 39 REMARK 2 RESOLUTION. 2.2 ANGSTROMS. 3CLN 40 REMARK 3 3CLN 41 REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF 3CLN 42 REMARK 3 J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R 3CLN 43 REMARK 3 VALUE IS 0.175. 3CLN 44 REMARK 3 3CLN 45 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 3CLN 46 REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 3CLN 47 REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 3CLN 48 REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 3CLN 49 REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 3CLN 50 REMARK 3 BOND DISTANCE 0.016(0.020) 3CLN 51 REMARK 3 ANGLE DISTANCE 0.034(0.030) 3CLN 52 REMARK 3 PLANAR 1-4 DISTANCE 0.044(0.040) 3CLN 53 REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.012(0.020) 3CLN 54 REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.162(0.130) 3CLN 55 REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 3CLN 56 REMARK 3 SINGLE TORSION CONTACT 0.206(0.400) 3CLN 57 REMARK 3 MULTIPLE TORSION CONTACT 0.274(0.400) 3CLN 58 REMARK 3 POSSIBLE HYDROGEN BOND 0.180(0.400) 3CLN 59 REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 3CLN 60 REMARK 3 PLANAR (OMEGA) 2.3(5.0) 3CLN 61 REMARK 3 CHI 25.4(15.0) 3CLN 62 REMARK 3 AROMATIC 20.7(20.0) 3CLN 63 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 3CLN 64 REMARK 3 MAIN-CHAIN BOND 1.30(1.50) 3CLN 65 REMARK 3 MAIN-CHAIN ANGLE 2.00(2.00) 3CLN 66 REMARK 3 SIDE-CHAIN BOND 2.41(2.00) 3CLN 67 REMARK 3 SIDE-CHAIN ANGLE 3.71(3.00) 3CLN 68 REMARK 4 3CLN 69 REMARK 4 THERE ARE 148 RESIDUES IN CALMODULIN BUT ONLY RESIDUES 3CLN 70 REMARK 4 5 - 147 ARE INCLUDED IN THIS ENTRY. THE POSITIONS OF 3CLN 71 REMARK 4 RESIDUES 1 - 4 AND 148 ARE UNCERTAIN AT THE PRESENT TIME. 3CLN 72 REMARK 5 3CLN 73 REMARK 5 THE FOUR CA2+ BINDING REGIONS ARE CALLED EF HANDS AND ARE 3CLN 74 REMARK 5 IDENTIFIED AS EF1, EF2, EF3, AND EF4 ON THE *SITE* RECORDS 3CLN 75 REMARK 5 BELOW. 3CLN 76 REMARK 6 3CLNA 4 REMARK 6 CORRECTION. UPDATE JRNL REFERENCE TO REFLECT PUBLICATION. 3CLNA 5 REMARK 6 09-JAN-89. 3CLNA 6 SEQRES 1 148 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS 3CLN 77 SEQRES 2 148 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR 3CLN 78 SEQRES 3 148 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU 3CLN 79 SEQRES 4 148 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE 3CLN 80 SEQRES 5 148 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE 3CLN 81 SEQRES 6 148 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP 3CLN 82 SEQRES 7 148 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL 3CLN 83 SEQRES 8 148 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU 3CLN 84 SEQRES 9 148 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR 3CLN 85 SEQRES 10 148 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASN ILE 3CLN 86 SEQRES 11 148 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN 3CLN 87 SEQRES 12 148 MET MET THR ALA LYS 3CLN 88 HET CA 1 1 CALCIUM ION 3CLN 89 HET CA 2 1 CALCIUM ION 3CLN 90 HET CA 3 1 CALCIUM ION 3CLN 91 HET CA 4 1 CALCIUM ION 3CLN 92 FORMUL 2 CA 4(CA1 ++) 3CLN 93 FORMUL 3 HOH *69(H2 O1) 3CLN 94 HELIX 1 H1 THR 5 PHE 19 1 3CLN 95 HELIX 2 H2 THR 29 SER 38 1 3CLN 96 HELIX 3 H3 GLU 45 VAL 55 1 3CLN 97 HELIX 4 H4 PHE 65 PHE 92 1 3CLN 98 HELIX 5 H5 ALA 102 ASN 111 1 3CLN 99 HELIX 6 H6 ASP 118 ALA 128 1 3CLN 100 HELIX 7 H7 TYR 138 ALA 147 1 3CLN 101 SHEET 1 B1 2 THR 26 THR 28 0 3CLN 102 SHEET 2 B1 2 THR 62 ASP 64 -1 3CLN 103 SHEET 1 B2 2 TYR 99 SER 101 0 3CLN 104 SHEET 2 B2 2 GLN 135 ASN 137 -1 3CLN 105 TURN 1 T1 ASP 20 GLY 23 3CLN 106 TURN 2 T2 ASP 56 GLY 59 3CLN 107 TURN 3 T3 ASP 93 GLY 96 3CLN 108 TURN 4 T4 ASN 129 GLY 132 3CLN 109 SITE 1 EF1 12 ASP 20 LYS 21 ASP 22 GLY 23 3CLN 110 SITE 2 EF1 12 ASP 24 GLY 25 THR 26 ILE 27 3CLN 111 SITE 2 EF1 12 THR 28 THR 29 LYS 30 GLU 31 3CLN 112 SITE 1 EF2 12 ASP 56 ALA 57 ASP 58 GLY 59 3CLN 113 SITE 2 EF2 12 ASN 60 GLY 61 THR 62 ILE 63 3CLN 114 SITE 3 EF2 12 ASP 64 PHE 65 PRO 66 GLU 67 3CLN 115 SITE 1 EF3 12 ASP 93 LYS 94 ASP 95 GLY 96 3CLN 116 SITE 2 EF3 12 ASN 97 GLY 98 TYR 99 ILE 100 3CLN 117 SITE 3 EF3 12 SER 101 ALA 102 ALA 103 GLU 104 3CLN 118 SITE 1 EF4 12 ASN 129 ILE 130 ASP 131 GLY 132 3CLN 119 SITE 2 EF4 12 ASP 133 GLY 134 GLN 135 VAL 136 3CLN 120 SITE 3 EF4 12 ASN 137 TYR 138 GLU 139 GLU 140 3CLN 121 CRYST1 29.710 53.790 24.990 94.13 97.57 89.46 P 1 1 3CLN 122 ORIGX1 1.000000 0.000000 0.000000 0.00000 3CLN 123 ORIGX2 0.000000 1.000000 0.000000 0.00000 3CLN 124 ORIGX3 0.000000 0.000000 1.000000 0.00000 3CLN 125 SCALE1 0.033660 -0.000320 0.004460 0.00000 3CLN 126 SCALE2 0.000000 0.018590 0.001330 0.00000 3CLN 127 SCALE3 0.000000 0.000000 0.040470 0.00000 3CLN 128 (ATOM LINES ARE NOT SHOWN.) END