HEADER CALCIUM-BINDING PROTEIN 23-AUG-95 1TNX 1TNX 2 COMPND MOL_ID: 1; 1TNX 3 COMPND 2 MOLECULE: TROPONIN C; 1TNX 4 COMPND 3 CHAIN: NULL; 1TNX 5 COMPND 4 ENGINEERED: YES; 1TNX 6 COMPND 5 MUTATION: T130I 1TNX 7 SOURCE MOL_ID: 1; 1TNX 8 SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; 1TNX 9 SOURCE 3 ORGANISM_COMMON: CHICKEN; 1TNX 10 SOURCE 4 TISSUE: SKELETAL MUSCLE; 1TNX 11 SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; 1TNX 12 SOURCE 6 EXPRESSION_SYSTEM_PLASMID: PET3A-TNC 1TNX 13 KEYWDS EF-HAND 1TNX 14 EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE 1TNX 15 AUTHOR C.M.SLUPSKY,B.D.SYKES 1TNX 16 REVDAT 1 15-OCT-95 1TNX 0 1TNX 17 JRNL AUTH C.M.SLUPSKY,B.D.SYKES 1TNX 18 JRNL TITL NMR SOLUTION STRUCTURE OF CALCIUM SATURATED 1TNX 19 JRNL TITL 2 SKELETAL MUSCLE TROPONIN C 1TNX 20 JRNL REF TO BE PUBLISHED 1TNX 21 JRNL REFN 0353 1TNX 22 REMARK 1 1TNX 23 REMARK 1 REFERENCE 1 1TNX 24 REMARK 1 AUTH C.M.SLUPSKY,F.C.REINACH,L.B.SMILLIE,B.D.SYKES 1TNX 25 REMARK 1 TITL SOLUTION SECONDARY STRUCTURE OF CALCIUM SATURATED 1TNX 26 REMARK 1 TITL 2 TROPONIN C MONOMER DETERMINED BY MULTIDIMENSIONAL 1TNX 27 REMARK 1 TITL 3 HETERONUCLEAR NMR SPECTROSCOPY 1TNX 28 REMARK 1 REF PROTEIN SCI. V. 4 1279 1995 1TNX 29 REMARK 1 REFN ASTM PRCIEI US ISSN 0961-8368 0795 1TNX 30 REMARK 1 REFERENCE 2 1TNX 31 REMARK 1 AUTH C.M.SLUPSKY,C.M.KAY,F.C.REINACH,L.B.SMILLIE, 1TNX 32 REMARK 1 AUTH 2 B.D.SYKES 1TNX 33 REMARK 1 TITL CALCIUM-INDUCED DIMERIZATION OF TROPONIN C: MODE OF 1TNX 34 REMARK 1 TITL 2 INTERACTION AND USE OF TRIFLUOROETHANOL AS A 1TNX 35 REMARK 1 TITL 3 DENATURANT OF QUATERNARY STRUCTURE 1TNX 36 REMARK 1 REF BIOCHEMISTRY V. 34 7365 1995 1TNX 37 REMARK 1 REFN ASTM BICHAW US ISSN 0006-2960 0033 1TNX 38 REMARK 2 1TNX 39 REMARK 2 RESOLUTION. NOT APPLICABLE. SEE REMARK 4. 1TNX 40 REMARK 3 1TNX 41 REMARK 3 REFINEMENT. 1TNX 42 REMARK 3 PROGRAM X-PLOR 3.1 1TNX 43 REMARK 3 AUTHORS BRUNGER 1TNX 44 REMARK 3 1TNX 45 REMARK 3 NUMBER OF ATOMS USED IN REFINEMENT. 1TNX 46 REMARK 3 NUMBER OF PROTEIN ATOMS 2471 1TNX 47 REMARK 3 NUMBER OF NUCLEIC ACID ATOMS 0 1TNX 48 REMARK 3 NUMBER OF HETEROGEN ATOMS 0 1TNX 49 REMARK 3 NUMBER OF SOLVENT ATOMS 0 1TNX 50 REMARK 3 1TNX 51 REMARK 3 SIMULATED ANNEALING USING NMR-DERIVED RESTRAINTS 1TNX 52 REMARK 3 AND X-PLOR 3.0 1TNX 53 REMARK 3 RMSD (RESIDUES 10-80) 1TNX 54 REMARK 3 BACKBONE HEAVY ATOMS - 0.66 + OR - 0.17 ANGSTROMS 1TNX 55 REMARK 3 ALL NON-HYDROGEN ATOMS - 1.07 + OR - 0.14 ANGSTROMS 1TNX 56 REMARK 3 RMSD (RESIDUES 98-155) 1TNX 57 REMARK 3 BACKBONE HEAVY ATOMS - 0.69 + OR - 0.18 ANGSTROMS 1TNX 58 REMARK 3 ALL NON-HYDROGEN ATOMS - 1.17 + OR - 0.16 ANGSTROMS 1TNX 59 REMARK 3 1TNX 60 REMARK 3 THE STRUCTURES WERE CALCULATED USING SIMULATED ANNEALING 1TNX 61 REMARK 3 (X-PLOR). 1TNX 62 REMARK 4 1TNX 63 REMARK 4 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION 1TNX 64 REMARK 4 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT 1TNX 65 REMARK 4 *CRYST1* AND *SCALE* RECORDS BE INCLUDED, BUT THE VALUES ON 1TNX 66 REMARK 4 THESE RECORDS ARE MEANINGLESS. 1TNX 67 REMARK 5 1TNX 68 REMARK 5 COMPND 1TNX 69 REMARK 5 PH 7.0; TEMPERATURE 313 K; 150 MM POTASSIUM CHLORIDE; 1TNX 70 REMARK 5 15 MM CALCIUM CHLORIDE; 15% V:V TRIFLUOROETHANOL; 1TNX 71 REMARK 5 CONCENTRATION 1.4 MM 1TNX 72 REMARK 6 1TNX 73 REMARK 6 THE TROPONIN C MOLECULE PRESENTED IN THIS ENTRY CONSISTS OF 1TNX 74 REMARK 6 TWO DOMAINS. THE N-TERMINAL DOMAIN CONTAINS RESIDUES 1 - 1TNX 75 REMARK 6 90, AND THE C-TERMINAL DOMAIN CONTAINS RESIDUES 91 - 162. 1TNX 76 REMARK 6 DUE TO SIGNIFICANT FLEXIBILITY FOR THE N-TERMINAL 4 1TNX 77 REMARK 6 RESIDUES, THE C-TERMINAL 4 RESIDUES AND 9 RESIDUES IN THE 1TNX 78 REMARK 6 LINKER BETWEEN THE TWO DOMAINS (RESIDUES 86 - 94). THESE 1TNX 79 REMARK 6 RESIDUES ARE NOT SHOWN IN THE AVERAGE STRUCTURE. 1TNX 80 REMARK 7 1TNX 81 REMARK 7 A COMPLETE LIST OF EXPERIMENTAL CONSTRAINTS HAS BEEN 1TNX 82 REMARK 7 DEPOSITED WITH THE PROTEIN DATA BANK. 1TNX 83 REMARK 8 1TNX 84 REMARK 8 ORIGINAL DEPOSITION REVISED PRIOR TO RELEASE 1TNX 85 REMARK 8 TRACKING NUMBER: T6962, DATE REVISED: 18-SEP-95 1TNX 86 REMARK 999 1TNX 87 REMARK 999 CROSS REFERENCE TO SEQUENCE DATABASE 1TNX 88 REMARK 999 SWISS-PROT ENTRY NAME PDB ENTRY CHAIN NAME 1TNX 89 REMARK 999 TPCS_CHICK 1TNX 90 REMARK 999 1TNX 91 REMARK 999 SEQUENCE ADVISORY NOTICE 1TNX 92 REMARK 999 DIFFERENCE BETWEEN SWISS-PROT AND PDB SEQUENCE. 1TNX 93 REMARK 999 1TNX 94 REMARK 999 SWISS-PROT ENTRY NAME: TPCS_CHICK 1TNX 95 REMARK 999 1TNX 96 REMARK 999 SWISS-PROT RESIDUE PDB SEQRES 1TNX 97 REMARK 999 1TNX 98 REMARK 999 NAME NUMBER NAME CHAIN SEQ/INSERT CODE 1TNX 99 REMARK 999 THR 130 ILE 130 1TNX 100 REMARK 999 1TNX 101 REMARK 999 THIS SEQUENCE DIFFERENCE IS A CLONING ARTIFACT. 1TNX 102 SEQRES 1 162 ALA SER MET THR ASP GLN GLN ALA GLU ALA ARG ALA PHE 1TNX 103 SEQRES 2 162 LEU SER GLU GLU MET ILE ALA GLU PHE LYS ALA ALA PHE 1TNX 104 SEQRES 3 162 ASP MET PHE ASP ALA ASP GLY GLY GLY ASP ILE SER THR 1TNX 105 SEQRES 4 162 LYS GLU LEU GLY THR VAL MET ARG MET LEU GLY GLN ASN 1TNX 106 SEQRES 5 162 PRO THR LYS GLU GLU LEU ASP ALA ILE ILE GLU GLU VAL 1TNX 107 SEQRES 6 162 ASP GLU ASP GLY SER GLY THR ILE ASP PHE GLU GLU PHE 1TNX 108 SEQRES 7 162 LEU VAL MET MET VAL ARG GLN MET LYS GLU ASP ALA LYS 1TNX 109 SEQRES 8 162 GLY LYS SER GLU GLU GLU LEU ALA ASN CYS PHE ARG ILE 1TNX 110 SEQRES 9 162 PHE ASP LYS ASN ALA ASP GLY PHE ILE ASP ILE GLU GLU 1TNX 111 SEQRES 10 162 LEU GLY GLU ILE LEU ARG ALA THR GLY GLU HIS VAL ILE 1TNX 112 SEQRES 11 162 GLU GLU ASP ILE GLU ASP LEU MET LYS ASP SER ASP LYS 1TNX 113 SEQRES 12 162 ASN ASN ASP GLY ARG ILE ASP PHE ASP GLU PHE LEU LYS 1TNX 114 SEQRES 13 162 MET MET GLU GLY VAL GLN 1TNX 115 HELIX 1 N GLN 6 PHE 13 1 1TNX 116 HELIX 2 A GLU 16 PHE 29 1 1TNX 117 HELIX 3 B THR 39 MET 48 1 1TNX 118 HELIX 4 C LYS 55 VAL 65 1 1TNX 119 HELIX 5 D PHE 75 ARG 84 1 1TNX 120 HELIX 6 E GLU 96 PHE 105 1 1TNX 121 HELIX 7 F ILE 115 ALA 124 1 1TNX 122 HELIX 8 G GLU 131 SER 141 1 1TNX 123 HELIX 9 H PHE 151 MET 157 1 1TNX 124 SHEET 1 S1 2 ASP 36 SER 38 0 1TNX 125 SHEET 2 S1 2 THR 72 ASP 74 -1 1TNX 126 SHEET 1 S2 2 PHE 112 ASP 114 0 1TNX 127 SHEET 2 S2 2 ARG 148 ASP 150 -1 1TNX 128 SITE 1 I 12 ASP 30 ALA 31 ASP 32 GLY 33 1TNX 129 SITE 2 I 12 GLY 34 GLY 35 ASP 36 ILE 37 1TNX 130 SITE 3 I 12 SER 38 THR 39 LYS 40 GLU 41 1TNX 131 SITE 1 II 12 ASP 66 GLU 67 ASP 68 GLY 69 1TNX 132 SITE 2 II 12 SER 70 GLY 71 THR 72 ILE 73 1TNX 133 SITE 3 II 12 ASP 74 PHE 75 GLU 76 GLU 77 1TNX 134 SITE 1 III 12 ASP 106 LYS 107 ASN 108 ALA 109 1TNX 135 SITE 2 III 12 ASP 110 GLY 111 PHE 112 ILE 113 1TNX 136 SITE 3 III 12 ASP 114 ILE 115 GLU 116 GLU 117 1TNX 137 SITE 1 IV 12 ASP 142 LYS 143 ASN 144 ASN 145 1TNX 138 SITE 2 IV 12 ASP 146 GLY 147 ARG 148 ILE 149 1TNX 139 SITE 3 IV 12 ASP 150 PHE 151 ASP 152 GLU 153 1TNX 140 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 1TNX 141 ORIGX1 1.000000 0.000000 0.000000 0.00000 1TNX 142 ORIGX2 0.000000 1.000000 0.000000 0.00000 1TNX 143 ORIGX3 0.000000 0.000000 1.000000 0.00000 1TNX 144 SCALE1 1.000000 0.000000 0.000000 0.00000 1TNX 145 SCALE2 0.000000 1.000000 0.000000 0.00000 1TNX 146 SCALE3 0.000000 0.000000 1.000000 0.00000 1TNX 147 (ATOM LINES ARE NOT SHOWN.) END