HEADER CALCIUM-BINDING PROTEIN 08-OCT-93 1CDM 1CDM 2 COMPND CALMODULIN COMPLEXED WITH CALMODULIN-BINDING DOMAIN OF 1CDM 3 COMPND 2 CALMODULIN-DEPENDENT PROTEIN KINASE II 1CDM 4 SOURCE CALMODULIN: BOVINE (BOS TAURUS) BRAIN; PEPTIDE: SYNTHETIC 1CDM 5 SOURCE 2 BASED ON BOVINE (BOS TAURUS) BRAIN CALMODULIN-BINDING 1CDM 6 SOURCE 3 DOMAIN OF CALMODULIN-DEPENDENT PROTEIN KINASE 1CDM 7 AUTHOR W.E.MEADOR,F.A.QUIOCHO 1CDM 8 REVDAT 1 31-AUG-94 1CDM 0 1CDM 9 JRNL AUTH W.E.MEADOR,A.R.MEANS,F.A.QUIOCHO 1CDM 10 JRNL TITL MODULATION OF CALMODULIN PLASTICITY IN MOLECULAR 1CDM 11 JRNL TITL 2 RECOGNITION ON THE BASIS OF X-RAY STRUCTURES 1CDM 12 JRNL REF SCIENCE V. 262 1718 1993 1CDM 13 JRNL REFN ASTM SCIEAS US ISSN 0036-8075 0038 1CDM 14 REMARK 1 1CDM 15 REMARK 1 REFERENCE 1 1CDM 16 REMARK 1 AUTH W.E.MEADOR,A.R.MEANS,F.A.QUIOCHO 1CDM 17 REMARK 1 TITL TARGET ENZYME RECOGNITION BY CALMODULIN: 2.4 1CDM 18 REMARK 1 TITL 2 ANGSTROMS STRUCTURE OF A CALMODULIN-PEPTIDE 1CDM 19 REMARK 1 TITL 3 COMPLEX 1CDM 20 REMARK 1 REF SCIENCE V. 257 1251 1992 1CDM 21 REMARK 1 REFN ASTM SCIEAS US ISSN 0036-8075 0038 1CDM 22 REMARK 2 1CDM 23 REMARK 2 RESOLUTION. 2.0 ANGSTROMS. 1CDM 24 REMARK 3 1CDM 25 REMARK 3 REFINEMENT. 1CDM 26 REMARK 3 PROGRAM X-PLOR 1CDM 27 REMARK 3 AUTHORS BRUNGER 1CDM 28 REMARK 3 R VALUE 0.208 1CDM 29 REMARK 3 RMSD BOND DISTANCES 0.01 ANGSTROMS 1CDM 30 REMARK 3 RMSD BOND ANGLES 1.28 DEGREES 1CDM 31 REMARK 3 1CDM 32 REMARK 3 NUMBER OF REFLECTIONS 9535 1CDM 33 REMARK 3 RESOLUTION RANGE 10.0 - 2.0 ANGSTROMS 1CDM 34 REMARK 4 1CDM 35 REMARK 4 THE FIRST THREE RESIDUES OF CALMODULIN (ALA 1, ASP 2, AND 1CDM 36 REMARK 4 GLN 3) ARE NOT PRESENT IN THE DENSITY AND ARE NOT INCLUDED. 1CDM 37 REMARK 4 THIS IS ALSO TRUE FOR THE C-TERMINAL RESIDUES ALA 147 1CDM 38 REMARK 4 AND ALA 148, AND FOR A LONG STRETCH IN THE MIDDLE OF 1CDM 39 REMARK 4 CALMODULIN (ARG 74, LYS 75, MET 76, LYS 77, ASP 78, THR 79, 1CDM 40 REMARK 4 ASP 80, SER 81, GLU 82, AND GLU 83). THE SIDE CHAIN OF 1CDM 41 REMARK 4 THE TRIMETHYLATED LYS 115 IS ALSO NOT PRESENT. THE FIRST 1CDM 42 REMARK 4 THREE AND THE LAST FOUR RESIDUES OF THE TWENTY-FIVE RESIDUE 1CDM 43 REMARK 4 PEPTIDE ARE ALSO DISORDERED. SOME WATERS WITH HIGH 1CDM 44 REMARK 4 B-FACTORS BUT GOOD DENSITY HAVE BEEN RETAINED. 1CDM 45 REMARK 5 1CDM 46 REMARK 5 BY REQUEST OF THE DEPOSITOR, THE PROTEIN DATA BANK HAS NOT 1CDM 47 REMARK 5 APPLIED THE IUPAC-IUB RECOMMENDATIONS REGARDING THE 1CDM 48 REMARK 5 DESIGNATION OF BRANCHES 1 AND 2 OF SIDE-CHAIN ATOMS IN 1CDM 49 REMARK 5 RESIDUES ARG, ASP, GLU, LEU, PHE, TYR, AND VAL TO THIS 1CDM 50 REMARK 5 ENTRY. 1CDM 51 SEQRES 1 A 144 LEU THR GLU GLU GLN ILE ALA GLU PHE LYS GLU ALA PHE 1CDM 52 SEQRES 2 A 144 SER LEU PHE ASP LYS ASP GLY ASP GLY THR ILE THR THR 1CDM 53 SEQRES 3 A 144 LYS GLU LEU GLY THR VAL MET ARG SER LEU GLY GLN ASN 1CDM 54 SEQRES 4 A 144 PRO THR GLU ALA GLU LEU GLN ASP MET ILE ASN GLU VAL 1CDM 55 SEQRES 5 A 144 ASP ALA ASP GLY ASN GLY THR ILE ASP PHE PRO GLU PHE 1CDM 56 SEQRES 6 A 144 LEU THR MET MET ALA ARG LYS MET LYS ASP THR ASP SER 1CDM 57 SEQRES 7 A 144 GLU GLU GLU ILE ARG GLU ALA PHE ARG VAL PHE ASP LYS 1CDM 58 SEQRES 8 A 144 ASP GLY ASN GLY TYR ILE SER ALA ALA GLU LEU ARG HIS 1CDM 59 SEQRES 9 A 144 VAL MET THR ASN LEU GLY GLU LYS LEU THR ASP GLU GLU 1CDM 60 SEQRES 10 A 144 VAL ASP GLU MET ILE ARG GLU ALA ASP ILE ASP GLY ASP 1CDM 61 SEQRES 11 A 144 GLY GLN VAL ASN TYR GLU GLU PHE VAL GLN MET MET THR 1CDM 62 SEQRES 12 A 144 ALA 1CDM 63 SEQRES 1 B 25 LEU LYS LYS PHE ASN ALA ARG ARG LYS LEU LYS GLY ALA 1CDM 64 SEQRES 2 B 25 ILE LEU THR THR MET LEU ALA THR ARG ASN PHE SER 1CDM 65 HET CA A 1 1 CALCIUM +2 COUNTER ION 1CDM 66 HET CA A 2 1 CALCIUM +2 COUNTER ION 1CDM 67 HET CA A 3 1 CALCIUM +2 COUNTER ION 1CDM 68 HET CA A 4 1 CALCIUM +2 COUNTER ION 1CDM 69 FORMUL 3 CA 4(CA1 ++) 1CDM 70 FORMUL 4 HOH *53(H2 O1) 1CDM 71 CRYST1 39.000 75.200 120.150 90.00 90.00 90.00 C 2 2 21 8 1CDM 72 ORIGX1 1.000000 0.000000 0.000000 0.00000 1CDM 73 ORIGX2 0.000000 1.000000 0.000000 0.00000 1CDM 74 ORIGX3 0.000000 0.000000 1.000000 0.00000 1CDM 75 SCALE1 0.025641 0.000000 0.000000 0.00000 1CDM 76 SCALE2 0.000000 0.013298 0.000000 0.00000 1CDM 77 SCALE3 0.000000 0.000000 0.008323 0.00000 1CDM 78 (ATOM LINES ARE NOT SHOWN.) END