HEADER CALCIUM-BINDING 06-SEP-97 1MUX TITLE SOLUTION NMR STRUCTURE OF CALMODULIN/W-7 COMPLEX: THE TITLE 2 BASIS OF DIVERSITY IN MOLECULAR RECOGNITION, 30 STRUCTURES COMPND MOL_ID: 1; COMPND 2 MOLECULE: CALMODULIN; COMPND 3 CHAIN: NULL; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: XENOPUS LAEVIS; SOURCE 3 ORGANISM_COMMON: AFRICAN CLAWED FROG; SOURCE 4 PLASMID: PAS; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_PLASMID: PAS KEYWDS COMPLEX (CALMODULIN/INHIBITOR), CALMODULIN, W-7, KEYWDS 2 NAPHTHALENESULFONAMIDE, NMR, CALCIUM-BINDING EXPDTA NMR, 30 STRUCTURES AUTHOR M.OSAWA,M.B.SWINDELLS,J.TANIKAWA,T.TANAKA,T.MASE,T.FURUYA, AUTHOR 2 M.IKURA REVDAT 2 25-NOV-98 1MUXA 1 COMPND REMARK TITLE HEADER REVDAT 2 2 1 SOURCE FORMUL KEYWDS SHEET REVDAT 1 14-OCT-98 1MUX 0 JRNL AUTH M.OSAWA,M.B.SWINDELLS,J.TANIKAWA,T.TANAKA,T.MASE, JRNL AUTH 2 T.FURUYA,M.IKURA JRNL TITL SOLUTION STRUCTURE OF CALMODULIN-W-7 COMPLEX: THE JRNL TITL 2 BASIS OF DIVERSITY IN MOLECULAR RECOGNITION JRNL REF J.MOL.BIOL. V. 276 165 1998 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 0070 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1MUX COMPLIES WITH FORMAT V. 2.2, 16-DEC-1996 REMARK 6 REMARK 6 DUE TO THE LACK OF NOES BETWEEN THE N- AND C-TERMINAL REMARK 6 DOMAINS, IT IS IMPOSSIBLE TO SUPERIMPOSE BOTH DOMAINS OF REMARK 6 THE 30 NMR-DERIVED STRUCTURES SIMULTANEOUSLY. HENCE, THE REMARK 6 BACKBONE ATOMS OF THE C-TERMINAL DOMAIN HAVE BEEN REMARK 6 SUPERIMPOSED. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 308 REMARK 210 PH : 6.8 REMARK 210 IONIC STRENGTH : KCL, 100MM REMARK 210 PRESSURE : 1.0 REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : 600MHZ REMARK 210 SPECTROMETER MODEL : AMX-600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: DUE TO THE LACK OF NOE'S BETWEEN THE N- AND C- REMARK 210 TERMINAL DOMAINS, IT IS IMPOSSIBLE TO SUPERIMPOSE BOTH REMARK 210 DOMAINS OF THE 30 NMR-DERIVED STRUCTURES SIMULTANEOOUSLY. REMARK 210 HENCE, THE BACKBONE ATOMS OF THE C-TERMINAL DOMAIN HAVE REMARK 210 HAVE BEEN SUPERIMPOSED. 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 850 REMARK 850 CORRECTION BEFORE RELEASE REMARK 850 ORIGINAL DEPOSITION REVISED PRIOR TO RELEASE REMARK 850 DATE REVISED: 11-JAN-1998 TRACKING NUMBER: T12832 REMARK 850 DATE REVISED: 13-JAN-1998 TRACKING NUMBER: T14046 REMARK 850 DATE REVISED: 19-JUN-1998 TRACKING NUMBER: T14055 REMARK 860 REMARK 860 CORRECTION AFTER RELEASE REMARK 860 DATE: 25-NOV-98 REMARK 860 MODID: 1MUXA REMARK 860 MODIFIED BY: PDB REMARK 860 DESCRIPTION: CONVERTED FROM LAYER 1 OR NDB TO LAYER 2 DBREF 1MUX 1 148 SWS P02593 CALM_HUMAN 1 148 SEQRES 1 148 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS SEQRES 2 148 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR SEQRES 3 148 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU SEQRES 4 148 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE SEQRES 5 148 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE SEQRES 6 148 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP SEQRES 7 148 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL SEQRES 8 148 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU SEQRES 9 148 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR SEQRES 10 148 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE SEQRES 11 148 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN SEQRES 12 148 MET MET THR ALA LYS HET CA 1 1 HET CA 2 1 HET CA 3 1 HET CA 4 1 HET WW7 5 43 HET WW7 6 43 HETNAM CA CALCIUM ION HETNAM WW7 N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHALENESULFONAMIDE FORMUL 2 CA 4(CA1 2+) FORMUL 3 WW7 2(C16 H21 N2 O2 CL1 S1) HELIX 1 1 GLU 6 PHE 19 1 14 HELIX 2 2 THR 29 SER 38 1 10 HELIX 3 3 GLU 45 ASN 53 1 9 HELIX 4 4 PHE 65 ARG 74 1 10 HELIX 5 5 ILE 85 PHE 92 1 8 HELIX 6 6 ALA 102 ASN 111 1 10 HELIX 7 7 ASP 118 GLU 127 1 10 HELIX 8 8 TYR 138 MET 145 1 8 SHEET 1 1 4 THR 26 THR 28 0 SHEET 2 1 4 THR 62 ASP 64 -1 SHEET 3 1 4 TYR 99 SER 101 -1 SHEET 4 1 4 GLN 135 ASN 137 -1 LINK CA CA 1 CB ASP 24 LINK CA CA 1 OE2 GLU 31 LINK CA CA 2 OD2 ASP 58 LINK CA CA 3 OD1 ASP 95 LINK CA CA 4 N GLY 132 LINK CA CA 4 CA GLY 132 LINK CA CA 4 N ASP 133 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 MODEL 1 (ATOM LINES ARE NOT SHOWN.) END