HEADER CALCIUM-BINDING PROTEIN 21-SEP-94 1CTR 1CTR 2 COMPND CALMODULIN COMPLEXED WITH TRIFLUOPERAZINE (1:1 COMPLEX) 1CTR 3 SOURCE HUMAN (HOMO SAPIENS) 1CTR 4 AUTHOR W.J.COOK,L.J.WALTER,M.R.WALTER 1CTR 5 REVDAT 2 15-MAY-95 1CTRA 1 JRNL 1CTRA 1 REVDAT 1 20-DEC-94 1CTR 0 1CTR 6 JRNL AUTH W.J.COOK,L.J.WALTER,M.R.WALTER 1CTR 7 JRNL TITL DRUG BINDING BY CALMODULIN: CRYSTAL STRUCTURE OF A 1CTR 8 JRNL TITL 2 CALMODULIN-TRIFLUOPERAZINE COMPLEX 1CTR 9 JRNL REF BIOCHEMISTRY V. 33 15259 1994 1CTRA 2 JRNL REFN ASTM BICHAW US ISSN 0006-2960 0033 1CTRA 3 REMARK 1 1CTR 12 REMARK 2 1CTR 13 REMARK 2 RESOLUTION. 2.45 ANGSTROMS. 1CTR 14 REMARK 3 1CTR 15 REMARK 3 REFINEMENT. 1CTR 16 REMARK 3 PROGRAM X-PLOR 1CTR 17 REMARK 3 AUTHORS BRUNGER 1CTR 18 REMARK 3 R VALUE 0.222 1CTR 19 REMARK 3 RMSD BOND DISTANCES 0.015 ANGSTROMS 1CTR 20 REMARK 3 RMSD BOND ANGLES 2.5 DEGREES 1CTR 21 REMARK 3 1CTR 22 REMARK 3 NUMBER OF REFLECTIONS 5060 1CTR 23 REMARK 3 RESOLUTION RANGE 6.0 - 2.45 ANGSTROMS 1CTR 24 REMARK 3 DATA CUTOFF 2.0 SIGMA(F) 1CTR 25 REMARK 3 PERCENT COMPLETION 78.4 1CTR 26 REMARK 3 1CTR 27 REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1CTR 28 REMARK 3 NUMBER OF PROTEIN ATOMS 1109 1CTR 29 REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1CTR 30 REMARK 3 NUMBER OF HETEROGEN ATOMS 32 1CTR 31 REMARK 3 NUMBER OF SOLVENT ATOMS 0 1CTR 32 REMARK 4 1CTR 33 REMARK 4 THERE WAS NO SIGNIFICANT ELECTRON DENSITY FOR RESIDUES 1CTR 34 REMARK 4 75 - 80 OR RESIDUE 148. 1CTR 35 REMARK 5 1CTR 36 REMARK 5 THE SYSTEMATIC NAME FOR TRIFLUOPERAZINE (TFP) IS 1CTR 37 REMARK 5 10-[3-(4-METHYLPIPERAZIN-1-YL)-PROPYL]-2- 1CTR 38 REMARK 5 TRIFLUOROMETHYLPHENOTHIAZINE. 1CTR 39 REMARK 6 1CTR 40 REMARK 6 CROSS REFERENCE TO SEQUENCE DATABASE 1CTR 41 REMARK 6 SWISS-PROT ENTRY NAME PDB ENTRY CHAIN NAME 1CTR 42 REMARK 6 CALM_HUMAN 1CTR 43 REMARK 7 1CTR 44 REMARK 7 RESIDUES MISSING FROM THE ATOM LIST 1CTR 45 REMARK 7 SEQUENCE NUMBER IS THAT FROM SWISS-PROT ENTRY 1CTR 46 REMARK 7 LYS 75 1CTR 47 REMARK 7 MET 76 1CTR 48 REMARK 7 LYS 77 1CTR 49 REMARK 7 ASP 78 1CTR 50 REMARK 7 THR 79 1CTR 51 REMARK 7 ASP 80 1CTR 52 REMARK 8 1CTR 53 REMARK 8 RESIDUES MISSING FROM THE C-TERMINUS 1CTR 54 REMARK 8 SEQUENCE NUMBER IS THAT FROM SWISS-PROT ENTRY 1CTR 55 REMARK 8 LYS 148 1CTR 56 REMARK 9 1CTRA 4 REMARK 9 CORRECTION. UPDATE JRNL REFERENCE TO REFLECT PUBLICATION. 1CTRA 5 REMARK 9 15-MAY-95. 1CTRA 6 SEQRES 1 148 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS 1CTR 57 SEQRES 2 148 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR 1CTR 58 SEQRES 3 148 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU 1CTR 59 SEQRES 4 148 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE 1CTR 60 SEQRES 5 148 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE 1CTR 61 SEQRES 6 148 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP 1CTR 62 SEQRES 7 148 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL 1CTR 63 SEQRES 8 148 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU 1CTR 64 SEQRES 9 148 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR 1CTR 65 SEQRES 10 148 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE 1CTR 66 SEQRES 11 148 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN 1CTR 67 SEQRES 12 148 MET MET THR ALA LYS 1CTR 68 HET CA 149 1 CALCIUM +2 COUNTER ION 1CTR 69 HET CA 150 1 CALCIUM +2 COUNTER ION 1CTR 70 HET CA 151 1 CALCIUM +2 COUNTER ION 1CTR 71 HET CA 152 1 CALCIUM +2 COUNTER ION 1CTR 72 HET TFP 153 28 TRIFLUOPERAZINE 1CTR 73 FORMUL 2 CA 4(CA1 ++) 1CTR 74 FORMUL 3 TFP C21 H24 N3 F3 S1 1CTR 75 HELIX 1 H1 GLU 6 SER 17 1 1CTR 76 HELIX 2 H2 THR 29 SER 38 1 1CTR 77 HELIX 3 H3 GLU 45 ASN 53 1 1CTR 78 HELIX 4 H4 PHE 65 MET 72 1 1CTR 79 HELIX 5 H5 GLU 83 PHE 92 1 1CTR 80 HELIX 6 H6 ALA 102 THR 110 1 1CTR 81 HELIX 7 H7 GLU 120 ALA 128 1 1CTR 82 HELIX 8 H8 TYR 138 MET 145 1 1CTR 83 CRYST1 41.000 41.000 178.900 90.00 90.00 120.00 P 32 2 1 6 1CTR 84 ORIGX1 1.000000 0.000000 0.000000 0.00000 1CTR 85 ORIGX2 0.000000 1.000000 0.000000 0.00000 1CTR 86 ORIGX3 0.000000 0.000000 1.000000 0.00000 1CTR 87 SCALE1 0.024390 0.014082 0.000000 0.00000 1CTR 88 SCALE2 0.000000 0.028163 0.000000 0.00000 1CTR 89 SCALE3 0.000000 0.000000 0.005590 0.00000 1CTR 90 (ATOM LINES ARE NOT SHOWN.) END