HEADER CALCIUM-BINDING PROTEIN 08-OCT-93 1CDL 1CDL 2 COMPND CALMODULIN COMPLEXED WITH CALMODULIN-BINDING PEPTIDE FROM 1CDL 3 COMPND 2 SMOOTH MUSCLE MYOSIN LIGHT CHAIN KINASE 1CDL 4 SOURCE CALMODULIN: MAMMALIAN RECOMBINANT FORM EXPRESSED IN 1CDL 5 SOURCE 2 (ESCHERICHIA COLI); PEPTIDE: SYNTHETIC BASED ON CHICKEN 1CDL 6 SOURCE 3 (GALLUS GALLUS) SMOOTH MUSCLE MYOSIN LIGHT CHAIN KINASE 1CDL 7 AUTHOR W.E.MEADOR,F.A.QUIOCHO 1CDL 8 REVDAT 1 31-AUG-94 1CDL 0 1CDL 9 JRNL AUTH W.E.MEADOR,A.R.MEANS,F.A.QUIOCHO 1CDL 10 JRNL TITL TARGET ENZYME RECOGNITION BY CALMODULIN: 2.4 1CDL 11 JRNL TITL 2 ANGSTROMS STRUCTURE OF A CALMODULIN-PEPTIDE 1CDL 12 JRNL TITL 3 COMPLEX 1CDL 13 JRNL REF SCIENCE V. 257 1251 1992 1CDL 14 JRNL REFN ASTM SCIEAS US ISSN 0036-8075 0038 1CDL 15 REMARK 1 1CDL 16 REMARK 2 1CDL 17 REMARK 2 RESOLUTION. 2.2 ANGSTROMS. 1CDL 18 REMARK 3 1CDL 19 REMARK 3 REFINEMENT. 1CDL 20 REMARK 3 PROGRAM X-PLOR 1CDL 21 REMARK 3 AUTHORS BRUNGER 1CDL 22 REMARK 3 R VALUE 0.208 1CDL 23 REMARK 3 RMSD BOND DISTANCES 0.008 ANGSTROMS 1CDL 24 REMARK 3 RMSD BOND ANGLES 1.263 DEGREES 1CDL 25 REMARK 3 1CDL 26 REMARK 3 NUMBER OF REFLECTIONS 27012 1CDL 27 REMARK 3 RESOLUTION RANGE 10.0 - 2.0 ANGSTROMS 1CDL 28 REMARK 4 1CDL 29 REMARK 4 THERE ARE FOUR (A, B, C, AND D) COMPLEXES OR STRUCTURES 1CDL 30 REMARK 4 PRESENT IN THE ASYMMETRIC UNIT, EACH CONSISTING OF ONE 1CDL 31 REMARK 4 CALMODULIN, FOUR CA2+, AND A BOUND 20-RESIDUE PEPTIDE WHICH 1CDL 32 REMARK 4 IS MOSTLY ALPHA-HELICAL. IN GENERAL, COMPLEXES A, B AND C 1CDL 33 REMARK 4 ARE VERY SIMILAR; COMPLEX D IS NOT WELL PACKED AND 1CDL 34 REMARK 4 EXHIBITS VERY HIGH THERMAL PARAMETERS IN SOME REGIONS. 1CDL 35 REMARK 4 THE CALMODULIN N-TERMINAL RESIDUES ALA 1, ASP 2, GLN 3, 1CDL 36 REMARK 4 AND LEU 4 ARE NOT SEEN IN ANY OF THE COMPLEXES; ALSO ATOMS 1CDL 37 REMARK 4 FOR ALA 147 AND LYS 148 COULD NOT BE PLACED EXCEPT FOR THE 1CDL 38 REMARK 4 ALA 147 NITROGEN FOR CALMODULINS A, B, AND C. MISSING 1CDL 39 REMARK 4 DENSITY FOR OTHER PORTIONS BY COMPLEX ARE AS FOLLOWS: 1CDL 40 REMARK 4 COMPLEX A 1CDL 41 REMARK 4 CAM MISSING SIDE CHAINS: THR 5, GLN 8, GLU 14, 1CDL 42 REMARK 4 LYS 77, LYS 115, GLU 127 1CDL 43 REMARK 4 PEPTIDE MISSING RESIDUE: ALA 796 1CDL 44 REMARK 4 1CDL 45 REMARK 4 COMPLEX B 1CDL 46 REMARK 4 CAM MISSING SIDE CHAINS: LYS 77, LYS 115 (BEYOND CB) 1CDL 47 REMARK 4 PEPTIDE MISSING RESIDUE: ALA 796 1CDL 48 REMARK 4 1CDL 49 REMARK 4 COMPLEX C 1CDL 50 REMARK 4 CAM MISSING SIDE CHAINS: GLU 7, LYS 75, LYS 77 1CDL 51 REMARK 4 PEPTIDE MISSING SIDE CHAIN: ARG 797 1CDL 52 REMARK 4 1CDL 53 REMARK 4 COMPLEX D 1CDL 54 REMARK 4 CAM MISSING SIDE CHAINS: GLN 8, LYS 75, LYS 77, 1CDL 55 REMARK 4 LYS 115, LEU 116 (BEYOND GLU 119, GLU 120, 1CDL 56 REMARK 4 GLU 123, THR 146 (CARBONYL O) 1CDL 57 REMARK 4 PEPTIDE MISSING RESIDUES: ALA 796, ARG 797 1CDL 58 REMARK 4 MISSING SIDE CHAINS: ARG 798, LYS 799 1CDL 59 REMARK 4 1CDL 60 REMARK 4 NOTE: SOME WATERS WITH GOOD DENSITY BUT HIGH B-FACTORS 1CDL 61 REMARK 4 HAVE BEEN RETAINED. 1CDL 62 REMARK 5 1CDL 63 REMARK 5 BY REQUEST OF THE DEPOSITOR, THE PROTEIN DATA BANK HAS NOT 1CDL 64 REMARK 5 APPLIED THE IUPAC-IUB RECOMMENDATIONS REGARDING THE 1CDL 65 REMARK 5 DESIGNATION OF BRANCHES 1 AND 2 OF SIDE-CHAIN ATOMS IN 1CDL 66 REMARK 5 RESIDUES ARG, ASP, GLU, LEU, PHE, TYR, AND VAL TO THIS 1CDL 67 REMARK 5 ENTRY. 1CDL 68 SEQRES 1 A 147 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS 1CDL 69 SEQRES 2 A 147 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR 1CDL 70 SEQRES 3 A 147 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU 1CDL 71 SEQRES 4 A 147 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE 1CDL 72 SEQRES 5 A 147 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE 1CDL 73 SEQRES 6 A 147 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP 1CDL 74 SEQRES 7 A 147 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL 1CDL 75 SEQRES 8 A 147 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU 1CDL 76 SEQRES 9 A 147 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR 1CDL 77 SEQRES 10 A 147 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE 1CDL 78 SEQRES 11 A 147 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN 1CDL 79 SEQRES 12 A 147 MET MET THR ALA 1CDL 80 SEQRES 1 E 20 ALA ARG ARG LYS TRP GLN LYS THR GLY HIS ALA VAL ARG 1CDL 81 SEQRES 2 E 20 ALA ILE GLY ARG LEU SER SER 1CDL 82 SEQRES 1 B 147 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS 1CDL 83 SEQRES 2 B 147 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR 1CDL 84 SEQRES 3 B 147 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU 1CDL 85 SEQRES 4 B 147 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE 1CDL 86 SEQRES 5 B 147 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE 1CDL 87 SEQRES 6 B 147 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP 1CDL 88 SEQRES 7 B 147 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL 1CDL 89 SEQRES 8 B 147 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU 1CDL 90 SEQRES 9 B 147 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR 1CDL 91 SEQRES 10 B 147 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE 1CDL 92 SEQRES 11 B 147 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN 1CDL 93 SEQRES 12 B 147 MET MET THR ALA 1CDL 94 SEQRES 1 F 20 ALA ARG ARG LYS TRP GLN LYS THR GLY HIS ALA VAL ARG 1CDL 95 SEQRES 2 F 20 ALA ILE GLY ARG LEU SER SER 1CDL 96 SEQRES 1 C 147 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS 1CDL 97 SEQRES 2 C 147 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR 1CDL 98 SEQRES 3 C 147 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU 1CDL 99 SEQRES 4 C 147 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE 1CDL 100 SEQRES 5 C 147 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE 1CDL 101 SEQRES 6 C 147 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP 1CDL 102 SEQRES 7 C 147 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL 1CDL 103 SEQRES 8 C 147 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU 1CDL 104 SEQRES 9 C 147 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR 1CDL 105 SEQRES 10 C 147 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE 1CDL 106 SEQRES 11 C 147 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN 1CDL 107 SEQRES 12 C 147 MET MET THR ALA 1CDL 108 SEQRES 1 G 20 ALA ARG ARG LYS TRP GLN LYS THR GLY HIS ALA VAL ARG 1CDL 109 SEQRES 2 G 20 ALA ILE GLY ARG LEU SER SER 1CDL 110 SEQRES 1 D 147 ALA ASP GLN LEU THR GLU GLU GLN ILE ALA GLU PHE LYS 1CDL 111 SEQRES 2 D 147 GLU ALA PHE SER LEU PHE ASP LYS ASP GLY ASP GLY THR 1CDL 112 SEQRES 3 D 147 ILE THR THR LYS GLU LEU GLY THR VAL MET ARG SER LEU 1CDL 113 SEQRES 4 D 147 GLY GLN ASN PRO THR GLU ALA GLU LEU GLN ASP MET ILE 1CDL 114 SEQRES 5 D 147 ASN GLU VAL ASP ALA ASP GLY ASN GLY THR ILE ASP PHE 1CDL 115 SEQRES 6 D 147 PRO GLU PHE LEU THR MET MET ALA ARG LYS MET LYS ASP 1CDL 116 SEQRES 7 D 147 THR ASP SER GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL 1CDL 117 SEQRES 8 D 147 PHE ASP LYS ASP GLY ASN GLY TYR ILE SER ALA ALA GLU 1CDL 118 SEQRES 9 D 147 LEU ARG HIS VAL MET THR ASN LEU GLY GLU LYS LEU THR 1CDL 119 SEQRES 10 D 147 ASP GLU GLU VAL ASP GLU MET ILE ARG GLU ALA ASP ILE 1CDL 120 SEQRES 11 D 147 ASP GLY ASP GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN 1CDL 121 SEQRES 12 D 147 MET MET THR ALA 1CDL 122 SEQRES 1 H 20 ALA ARG ARG LYS TRP GLN LYS THR GLY HIS ALA VAL ARG 1CDL 123 SEQRES 2 H 20 ALA ILE GLY ARG LEU SER SER 1CDL 124 HET CA A 1 1 CALCIUM +2 COUNTER ION 1CDL 125 HET CA A 2 1 CALCIUM +2 COUNTER ION 1CDL 126 HET CA A 3 1 CALCIUM +2 COUNTER ION 1CDL 127 HET CA A 4 1 CALCIUM +2 COUNTER ION 1CDL 128 HET CA B 1 1 CALCIUM +2 COUNTER ION 1CDL 129 HET CA B 2 1 CALCIUM +2 COUNTER ION 1CDL 130 HET CA B 3 1 CALCIUM +2 COUNTER ION 1CDL 131 HET CA B 4 1 CALCIUM +2 COUNTER ION 1CDL 132 HET CA C 1 1 CALCIUM +2 COUNTER ION 1CDL 133 HET CA C 2 1 CALCIUM +2 COUNTER ION 1CDL 134 HET CA C 3 1 CALCIUM +2 COUNTER ION 1CDL 135 HET CA C 4 1 CALCIUM +2 COUNTER ION 1CDL 136 HET CA D 1 1 CALCIUM +2 COUNTER ION 1CDL 137 HET CA D 2 1 CALCIUM +2 COUNTER ION 1CDL 138 HET CA D 3 1 CALCIUM +2 COUNTER ION 1CDL 139 HET CA D 4 1 CALCIUM +2 COUNTER ION 1CDL 140 FORMUL 9 CA 16(CA1 ++) 1CDL 141 FORMUL 10 HOH *270(H2 O1) 1CDL 142 CRYST1 166.100 104.900 43.320 90.00 90.00 90.00 P 21 21 2 16 1CDL 143 ORIGX1 1.000000 0.000000 0.000000 0.00000 1CDL 144 ORIGX2 0.000000 1.000000 0.000000 0.00000 1CDL 145 ORIGX3 0.000000 0.000000 1.000000 0.00000 1CDL 146 SCALE1 0.006020 0.000000 0.000000 0.00000 1CDL 147 SCALE2 0.000000 0.009533 0.000000 0.00000 1CDL 148 SCALE3 0.000000 0.000000 0.023084 0.00000 1CDL 149 (ATOM LINES ARE NOT SHOWN.) END