HEADER CALMODULIN-PEPTIDE COMPLEX 20-NOV-98 1CKK TITLE CALMODULIN/RAT CA2+/CALMODULIN DEPENDENT PROTEIN KINASE TITLE 2 FRAGMENT COMPND MOL_ID: 1; COMPND 2 MOLECULE: CALMODULIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: CAM; COMPND 5 ENGINEERED: YES; COMPND 6 BIOLOGICAL_UNIT: MONOMER; COMPND 7 MOL_ID: 2; COMPND 8 MOLECULE: RAT CA2+/CALMODULIN DEPENDENT PROTEIN KINASE; COMPND 9 CHAIN: B; COMPND 10 FRAGMENT: CALMODULIN BINDING DOMAIN; COMPND 11 SYNONYM: CAMKK; COMPND 12 ENGINEERED: YES; COMPND 13 OTHER_DETAILS: 26-RESIDUE SYNTHETIC PEPTIDE SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: XENOPUS LAEVIS; SOURCE 3 ORGANISM_COMMON: AFRICAN CLAWED FROG; SOURCE 4 GENE: XENOPUS LAEVIS; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_PLASMID: PAS; SOURCE 7 EXPRESSION_SYSTEM_GENE: XENOPUS LAEVIS; SOURCE 8 MOL_ID: 2; SOURCE 9 SYNTHETIC: YES KEYWDS COMPLEX (CALMODULIN/PEPTIDE), CALMODULIN, CAMKK, NMR, KEYWDS 2 CALMODULIN-PEPTIDE COMPLEX EXPDTA NMR, 30 STRUCTURES AUTHOR M.OSAWA,H.TOKUMITSU,M.B.SWINDELLS,H.KURIHARA,M.ORITA, AUTHOR 2 T.SHIBANUMA,T.FURUYA,M.IKURA REVDAT 1 10-SEP-99 1CKK 0 JRNL AUTH M.OSAWA,H.TOKUMITSU,M.B.SWINDELLS,H.KURIHARA, JRNL AUTH 2 M.ORITA,T.SHIBANUMA,T.FURUYA,M.IKURA JRNL TITL A NOVEL CALMODULIN TARGET RECOGNITION REVEALED BY JRNL TITL 2 ITS NMR STRUCTURE IN COMPLEX WITH A PEPTIDE JRNL TITL 3 DERIVED FROM CA2+-CALMODULIN-DEPENDENT PROTEIN JRNL TITL 4 KINASE KINASE JRNL REF NAT.STRUCT.BIOL. V. 6 819 1999 JRNL REFN ASTM NSBIEW US ISSN 1072-8368 2024 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.8.5.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1CKK COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-NOV-1998. REMARK 100 THE RCSB ID CODE IS RCSB000139. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303.00 REMARK 210 PH : 6.70 REMARK 210 IONIC STRENGTH : 100MM KCL, 10MM CACL2 REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AMX-600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.8.5.1 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 : LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 REMARK 500 1 ILE B 4 57.24 152.48 REMARK 500 2 ILE B 4 55.97 152.38 REMARK 500 2 TRP B 7 51.30 -85.43 REMARK 500 2 LYS B 19 60.97 -62.71 REMARK 500 3 THR A 79 175.66 -96.21 REMARK 500 3 ILE B 4 62.23 153.31 REMARK 500 4 ARG B 18 58.15 -76.03 REMARK 500 6 GLU A 45 67.05 -57.37 REMARK 500 6 TRP B 7 58.06 -82.11 REMARK 500 9 TRP B 7 54.03 -82.15 REMARK 500 9 ARG B 18 58.58 -72.64 REMARK 500 11 ASP A 78 -162.61 -106.69 REMARK 500 11 TRP B 7 50.35 -86.10 REMARK 500 12 TRP B 7 37.48 -86.98 REMARK 500 13 TRP B 7 43.99 -86.33 REMARK 500 13 SER B 21 29.73 -126.27 REMARK 500 14 THR A 79 -158.66 -100.20 REMARK 500 14 ARG B 18 55.32 -72.75 REMARK 500 15 TRP B 7 64.27 -82.74 REMARK 500 15 LYS B 19 62.74 -57.77 REMARK 500 16 LEU A 116 57.08 152.91 REMARK 500 17 TRP B 7 50.74 -86.81 REMARK 500 19 LEU A 4 55.93 160.97 REMARK 500 20 TRP B 7 53.93 -83.82 REMARK 500 21 ILE B 4 65.36 133.41 REMARK 500 22 ASP A 2 59.74 160.69 REMARK 500 22 TRP B 7 58.09 -83.12 REMARK 500 24 LEU A 4 61.28 136.32 REMARK 500 24 TRP B 7 46.96 -83.80 REMARK 500 24 LYS B 19 62.50 -59.30 REMARK 500 25 LYS B 2 58.69 -91.97 REMARK 500 25 TRP B 7 53.99 -93.63 REMARK 500 25 ARG B 18 59.98 -69.41 REMARK 500 26 LEU A 4 64.62 124.81 REMARK 500 26 ILE B 4 57.01 147.64 REMARK 500 26 TRP B 7 33.92 -87.82 REMARK 500 26 LYS B 19 -154.08 -114.91 REMARK 500 27 ILE B 4 56.09 136.04 REMARK 500 29 THR A 79 -155.08 -107.05 REMARK 500 29 LYS B 19 -174.44 -104.49 REMARK 650 REMARK 650 HELIX REMARK 650 DETERMINATION METHOD: AUTHOR-DETERMINED REMARK 700 REMARK 700 SHEET REMARK 700 DETERMINATION METHOD: AUTHOR-DETERMINED REMARK 999 REMARK 999 SEQUENCE REMARK 999 ASP 129 IN THE SWISS-PROT IS CONVERTED TO ASN 129 REMARK 999 DBREF 1CKK A 1 148 SWS PP02593 CALM_HUMAN 1 148 SEQADV 1CKK ASN A 129 SWS P02593 ASP 129 REPLACED SEQRES 1 A 148 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS SEQRES 2 A 148 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR SEQRES 3 A 148 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU SEQRES 4 A 148 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE SEQRES 5 A 148 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE SEQRES 6 A 148 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP SEQRES 7 A 148 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL SEQRES 8 A 148 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU SEQRES 9 A 148 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR SEQRES 10 A 148 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE SEQRES 11 A 148 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN SEQRES 12 A 148 MET MET THR ALA LYS SEQRES 1 B 26 VAL LYS LEU ILE PRO SER TRP THR THR VAL ILE LEU VAL SEQRES 2 B 26 LYS SER MET LEU ARG LYS ARG SER PHE GLY ASN PRO PHE HET CA A 151 1 HET CA A 152 1 HET CA A 153 1 HET CA A 154 1 HETNAM CA CALCIUM ION FORMUL 3 CA 4(CA1 2+) HELIX 1 1 LEU A 4 ASP A 20 1 17 HELIX 2 2 THR A 28 LEU A 39 1 12 HELIX 3 3 THR A 44 ASP A 56 1 13 HELIX 4 4 ASP A 64 MET A 72 1 9 HELIX 5 5 GLU A 82 ASP A 93 1 12 HELIX 6 6 SER A 101 GLY A 113 1 13 HELIX 7 7 ASP A 118 ASP A 129 1 12 HELIX 8 8 ASN A 137 ALA A 147 1 11 HELIX 9 9 SER B 6 LEU B 17 1 12 SHEET 1 1 2 THR A 26 THR A 28 0 SHEET 2 1 2 THR A 62 ASP A 64 -1 SHEET 1 2 2 TYR A 99 SER A 101 0 SHEET 2 2 2 GLN A 135 ASN A 137 -1 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