REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 23-NOV-09 3KSP COMPND CALCIUM/CALMODULIN-DEPENDENT KINASE II ASSOCIATION COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EXIGUOBACTERIUM SIBIRICUM 255-15; SOURCE 3 ORGANISM_TAXID: 262543; SOURCE 4 STRAIN: DSM 17290 / JCM 13490 / 255-15; SOURCE 5 GENE: EXIG_1688; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 22 8 HET MSE A 29 8 HET MSE A 72 8 HET MSE A 97 13 HET NHE A 129 13 HET EDO A 130 4 SITE 1 AC1 8 GLY A 0 MSE A 1 ASP A 41 GLY A 42 SITE 1 AC2 3 TYR A 52 GLN A 67 ASP A 89 >GLY.A 0 -25.19 21.02 80.34 -24.74 21.63 80.80 -24.97 21.32 80.57 1 0 -37.47 -999 ? C2 EDO A 130s >MET?A 1 -22.95 24.12 80.19 -24.68 27.13 79.29 -23.81 25.63 79.74 2 0 -35.00 -999 ? C2 EDO A 130s >GLU.A 2 -20.18 20.61 79.10 -19.16 20.02 80.87 -19.67 20.32 79.98 2 0 33.28 -999 ? C2 EDO A 130 >PRO.A 3 -15.12 23.58 79.43 -16.74 24.33 78.04 -15.93 23.96 78.74 3 0 28.23 -999 ? C2 EDO A 130 >SER~A 4 -16.65 25.48 73.91 -16.57 26.82 71.87 -16.60 26.15 72.89 2 0 24.89 -999 ? C2 EDO A 130 >ALA~A 5 -14.74 22.80 71.92 -15.31 21.49 71.33 -15.03 22.14 71.63 2 0 25.47 -999 ? O2 EDO A 130 >LYS~A 6 -14.28 25.44 69.19 -17.25 29.44 65.64 -15.76 27.44 67.42 2 0 23.66 -999 ? C2 EDO A 130 >HIS~A 7 -14.14 29.87 72.06 -15.59 31.17 71.25 -14.86 30.52 71.65 3 0 22.54 -999 ? C2 EDO A 130 >LEU~A 8 -10.95 23.84 73.88 -11.47 23.41 75.95 -11.21 23.63 74.92 3 0 22.75 -999 ? C2 EDO A 130 >GLN~A 9 -10.54 21.82 69.06 -11.79 21.01 67.55 -11.16 21.42 68.30 2 0 21.67 -999 ? O2 EDO A 130 >LEU~A 10 -8.71 28.59 68.78 -8.12 30.34 67.54 -8.41 29.46 68.16 3 0 15.60 -999 ? C2 EDO A 130 >GLN~A 11 -7.66 27.98 74.21 -8.11 27.70 76.28 -7.88 27.84 75.24 2 0 19.77 -999 ? C2 EDO A 130 >THR~A 12 -4.49 23.98 71.37 -5.23 21.95 71.66 -4.86 22.96 71.52 2 0 17.69 -999 ? O2 EDO A 130 >LEU~A 13 -4.34 25.54 66.71 -3.95 26.42 64.69 -4.14 25.98 65.70 3 0 12.38 -999 ? O2 EDO A 130 >LEU~A 14 -2.33 29.37 70.08 -3.43 31.07 69.32 -2.88 30.22 69.70 3 0 11.20 -999 ? C2 EDO A 130 >SER~A 15 0.26 25.90 71.62 -0.38 25.60 73.91 -0.06 25.75 72.77 2 0 14.35 -999 ? C2 EDO A 130 >GLU~A 16 -0.56 21.31 69.06 -2.21 20.47 68.05 -1.38 20.89 68.56 2 0 15.31 -999 ? O2 EDO A 130 >ARG~A 17 1.62 29.30 64.99 0.28 31.86 65.76 0.95 30.58 65.38 2 0 6.29 -999 ? C2 EDO A 130 >HIS~A 18 5.28 28.58 71.40 6.79 29.60 72.43 6.03 29.09 71.91 3 0 9.30 -999 ? C2 EDO A 130 >ALA~A 19 6.06 23.99 70.13 5.24 22.77 70.61 5.65 23.38 70.37 2 0 12.24 -999 ? O2 EDO A 130 >TYR~A 20 4.43 22.06 65.61 2.48 20.13 66.22 3.46 21.10 65.92 3 0 11.80 -999 ? O2 EDO A 130 >LEU~A 21 7.67 28.10 66.15 8.10 30.00 65.23 7.89 29.05 65.69 3 0 4.56 -999 ? O2 EDO A 130 >MET?A 22 10.72 26.23 68.84 10.56 28.78 70.87 10.64 27.51 69.86 2 0 9.68 -999 ? C2 EDO A 130 >GLU~A 23 10.81 20.21 67.76 9.29 18.85 68.27 10.05 19.53 68.01 2 0 14.70 -999 ? O2 EDO A 130 >GLY~A 24 11.59 23.34 63.85 11.11 22.79 64.25 11.35 23.06 64.05 1 0 10.37 -999 ? O2 EDO A 130 >ASN~A 25 7.98 20.22 64.33 7.27 18.22 64.16 7.62 19.22 64.24 2 0 14.02 -999 ? O2 EDO A 130 >ARG~A 26 9.54 21.32 55.82 9.75 23.55 53.68 9.65 22.44 54.75 2 0 12.88 -999 ? C5' NHE A 129 >ALA~A 28 3.66 19.20 61.98 4.02 19.00 63.46 3.84 19.10 62.72 2 0 13.33 -999 ? O2 EDO A 130 >MET?A 29 3.70 22.97 61.15 3.71 26.20 62.61 3.71 24.59 61.88 2 0 6.43 -999 ? O2 EDO A 130 >HIS~A 30 3.10 21.83 55.03 2.74 22.47 53.06 2.92 22.15 54.04 3 0 13.67 -999 ? O2 EDO A 130 >GLN~A 31 0.20 18.00 59.18 -0.41 17.51 57.17 -0.10 17.76 58.17 2 0 17.00 -999 ? O2 EDO A 130 >LEU~A 32 -0.86 24.35 61.88 -0.56 23.63 63.94 -0.71 23.99 62.91 3 0 10.68 -999 ? O2 EDO A 130 >LEU^A 33 -0.14 26.13 56.81 1.67 26.98 57.68 0.76 26.55 57.25 3 0 9.56 -999 ? O2 EDO A 130 >SER^A 34 -4.46 26.73 55.41 -4.83 28.96 54.67 -4.64 27.85 55.04 2 0 14.05 -999 ? O2 EDO A 130 >SER^A 35 -4.03 25.88 51.72 -6.24 25.49 50.74 -5.14 25.69 51.23 2 0 18.54 -999 ? O2 EDO A 130 >ASP^A 36 -5.18 30.37 50.28 -5.71 29.93 48.29 -5.44 30.15 49.29 2 0 18.89 -999 ? O2 EDO A 130 >PHE^A 37 -0.07 30.09 55.69 1.38 31.16 57.84 0.66 30.62 56.77 3 0 8.32 -999 ? O2 EDO A 130 >SER^A 38 0.30 33.70 53.69 -1.33 35.15 52.75 -0.51 34.42 53.22 2 0 12.90 -999 ? O2 EDO A 130 >PHE^A 39 4.46 34.76 57.81 5.93 35.51 60.09 5.20 35.13 58.95 3 0 4.97 -999 ? O2 EDO A 130 >ILE^A 40 2.87 40.16 55.60 2.39 40.15 54.86 2.63 40.16 55.23 3 0 9.18 -999 ? O1 NHE A 129 >ASP.A 41 8.50 39.24 57.48 9.64 40.31 56.00 9.07 39.77 56.74 2 0 -3.85 -999 ? C2 NHE A 129s >GLY.A 42 7.94 43.23 59.30 8.21 43.00 58.61 8.07 43.11 58.96 1 0 -3.46 -999 ? O2 NHE A 129s >GLN.A 43 12.07 43.76 56.11 12.63 45.52 57.15 12.35 44.64 56.63 2 0 -4.12 -999 ? O2 NHE A 129s >GLY.A 44 6.33 43.54 54.13 6.98 43.09 54.10 6.65 43.32 54.12 1 0 7.72 -999 ? O2 NHE A 129 >ARG.A 45 11.03 38.46 51.90 12.96 36.07 51.78 11.99 37.27 51.84 2 0 4.87 -999 ? C5' NHE A 129 >GLN^A 46 3.15 37.03 50.17 1.19 37.77 49.88 2.17 37.40 50.02 2 0 13.61 -999 ? C6' NHE A 129 >PHE^A 47 7.69 34.46 53.78 10.04 35.87 54.35 8.86 35.17 54.06 3 0 4.99 -999 ? C6' NHE A 129 >ASP~A 48 3.29 30.60 49.69 5.09 29.92 48.74 4.19 30.26 49.21 2 0 12.95 -999 ? C6' NHE A 129 >ALA~A 49 3.34 27.85 53.12 2.38 26.67 52.80 2.86 27.26 52.96 2 0 12.01 -999 ? O2 EDO A 130 >GLU~A 50 5.66 24.85 49.58 6.39 22.84 49.79 6.02 23.85 49.68 2 0 15.98 -999 ? O2 EDO A 130 >THR~A 51 8.75 29.58 51.76 8.24 31.07 50.18 8.49 30.33 50.97 2 0 9.55 -999 ? C5' NHE A 129 >TYR~A 52 5.91 30.39 57.34 5.79 30.20 60.15 5.85 30.29 58.74 3 0 -4.46 -999 ? O2 EDO A 130s >LEU~A 53 7.86 25.65 55.92 5.94 24.77 56.69 6.90 25.21 56.31 3 0 9.52 -999 ? O2 EDO A 130 >ASP~A 54 12.21 27.70 53.20 11.59 26.26 51.79 11.90 26.99 52.49 2 0 10.55 -999 ? C5' NHE A 129 >HIS~A 55 12.89 32.13 54.45 13.57 32.37 52.47 13.23 32.25 53.46 3 0 4.44 -999 ? C5' NHE A 129 >TYR~A 56 9.87 32.48 59.87 9.82 35.31 59.57 9.85 33.89 59.72 3 0 -4.07 -999 ? C3' NHE A 129s >VAL~A 57 10.76 26.42 60.40 8.67 26.03 61.01 9.72 26.23 60.70 3 0 7.19 -999 ? O2 EDO A 130 >ASP.A 58 14.12 24.77 57.58 15.84 23.69 56.82 14.98 24.23 57.20 2 0 11.24 -999 ? C4' NHE A 129 >PRO.A 59 15.00 21.86 62.26 15.88 23.71 61.29 15.44 22.79 61.78 3 0 12.70 -999 ? C4' NHE A 129 >ASP.A 60 19.52 22.93 58.07 19.55 20.87 58.52 19.54 21.90 58.29 2 0 14.84 -999 ? C4' NHE A 129 >GLN.A 61 17.81 27.26 56.38 19.71 27.30 55.47 18.76 27.28 55.93 2 0 9.43 -999 ? C4' NHE A 129 >ILE^A 62 15.66 29.63 61.54 14.42 30.21 61.84 15.04 29.92 61.69 3 0 5.98 -999 ? C3' NHE A 129 >GLN^A 63 19.32 26.25 65.10 20.55 27.14 63.53 19.94 26.70 64.32 2 0 11.32 -999 ? C4' NHE A 129 >TRP^A 64 12.58 29.23 65.23 10.85 32.73 65.77 11.72 30.98 65.50 3 0 5.96 -999 ? C1 EDO A 130 >SER^A 65 15.44 29.96 71.53 16.52 32.03 72.25 15.98 31.00 71.89 2 0 12.71 -999 ? O1 EDO A 130 >ASN^A 66 12.53 32.52 73.60 11.38 31.98 75.28 11.96 32.25 74.44 2 0 12.14 -999 ? O1 EDO A 130 >GLN^A 67 7.00 34.15 69.84 6.12 33.79 67.96 6.56 33.97 68.90 2 0 -3.93 -999 ? O1 EDO A 130s >ILE^A 68 8.64 36.40 75.33 9.49 36.48 75.87 9.07 36.44 75.60 3 0 11.39 -999 ? O1 EDO A 130 >SER^A 69 4.10 36.49 74.16 1.75 36.17 73.81 2.93 36.33 73.98 2 0 10.78 -999 ? O1 EDO A 130 >GLU^A 70 6.15 40.98 75.40 7.03 42.83 74.92 6.59 41.90 75.16 2 0 12.89 -999 ? O1 EDO A 130 >SER^A 71 0.34 40.40 75.31 -0.74 42.55 75.19 -0.20 41.47 75.25 2 0 15.10 -999 ? O1 EDO A 130 >MET?A 72 -2.62 38.94 73.36 -2.84 34.77 72.28 -2.73 36.86 72.82 2 0 12.46 -999 ? C2 EDO A 130 >VAL^A 73 -6.26 39.49 72.35 -7.18 41.52 72.47 -6.72 40.50 72.41 3 0 16.72 -999 ? O1 EDO A 130 >VAL^A 74 -8.32 36.67 70.76 -7.74 34.55 71.05 -8.03 35.61 70.90 3 0 15.98 -999 ? C2 EDO A 130 >GLU^A 75 -11.57 39.85 69.27 -11.89 41.66 68.17 -11.73 40.75 68.72 2 0 20.26 -999 ? C2 EDO A 130 >VAL^A 76 -13.59 34.24 67.70 -13.41 32.20 68.42 -13.50 33.22 68.06 3 0 20.01 -999 ? C2 EDO A 130 >PHE.A 77 -15.30 37.07 64.26 -14.16 39.49 65.08 -14.73 38.28 64.67 3 0 21.36 -999 ? C2 EDO A 130 >GLU.A 78 -20.20 31.18 61.68 -22.30 31.36 61.49 -21.25 31.27 61.58 2 0 28.45 -999 ? C2 EDO A 130 >THR.A 79 -15.80 30.84 60.66 -16.29 30.35 58.56 -16.04 30.59 59.61 2 0 22.94 -999 ? O2 EDO A 130 >THR^A 80 -12.69 32.86 61.58 -13.17 34.37 60.10 -12.93 33.62 60.84 2 0 19.53 -999 ? C2 EDO A 130 >ALA^A 81 -10.70 34.04 64.60 -10.19 32.96 65.54 -10.44 33.50 65.07 2 0 16.32 -999 ? C2 EDO A 130 >LEU^A 82 -9.23 38.51 64.46 -8.41 40.35 63.58 -8.82 39.43 64.02 3 0 16.05 -999 ? C2 EDO A 130 >VAL^A 83 -5.54 37.17 67.15 -4.80 35.28 67.94 -5.17 36.22 67.54 3 0 12.20 -999 ? C2 EDO A 130 >GLN^A 84 -5.21 41.96 67.37 -6.46 43.54 68.00 -5.84 42.75 67.69 2 0 16.20 -999 ? O1 EDO A 130 >GLU^A 85 0.97 37.62 70.66 1.45 35.60 70.26 1.21 36.61 70.46 2 0 8.06 -999 ? O1 EDO A 130 >ILE^A 86 3.08 42.73 71.93 3.42 44.15 72.26 3.25 43.44 72.09 3 0 11.78 -999 ? O1 EDO A 130 >VAL^A 87 5.85 39.05 70.54 5.19 37.88 68.82 5.52 38.46 69.68 3 0 6.28 -999 ? O1 EDO A 130 >GLU^A 88 11.54 40.12 72.57 12.40 40.63 74.42 11.97 40.38 73.49 2 0 12.50 -999 ? O1 EDO A 130 >ASP^A 89 11.15 36.80 67.44 9.15 36.39 66.91 10.15 36.60 67.18 2 0 -3.42 -999 ? O1 EDO A 130s >HIS^A 90 14.65 36.05 72.25 14.29 37.58 73.64 14.47 36.82 72.95 3 0 11.39 -999 ? O1 EDO A 130 >PHE^A 91 15.29 33.64 65.07 14.64 35.49 63.09 14.96 34.57 64.08 3 0 5.22 -999 ? C3' NHE A 129 >SER^A 92 19.92 32.16 65.63 21.21 31.31 67.54 20.56 31.74 66.58 2 0 11.97 -999 ? C3' NHE A 129 >TYR^A 93 19.14 33.36 59.87 18.28 33.05 57.20 18.71 33.20 58.53 3 0 -4.56 -999 ? C4' NHE A 129s >GLY.A 94 23.98 31.59 60.64 23.80 31.67 61.41 23.89 31.63 61.03 1 0 10.40 -999 ? C4' NHE A 129 >SER^A 96 24.65 34.97 64.99 25.73 36.20 63.18 25.19 35.59 64.08 2 0 12.52 -999 ? C4' NHE A 129 >MET?A 97 21.79 35.56 67.41 23.81 32.55 68.81 22.80 34.05 68.11 2 0 14.30 -999 ? C3' NHE A 129 >TYR^A 98 19.56 37.98 64.27 21.67 37.91 62.40 20.61 37.95 63.34 3 0 8.37 -999 ? C2' NHE A 129 >ILE^A 99 16.45 40.31 70.32 16.43 40.08 71.83 16.44 40.20 71.07 3 0 10.65 -999 ? O3 NHE A 129 >GLY^A 100 13.16 41.64 67.52 12.92 41.11 68.15 13.04 41.38 67.84 1 0 6.34 -999 ? O3 NHE A 129 >ARG^A 101 10.38 44.09 72.39 7.90 45.92 72.68 9.14 45.01 72.53 2 0 13.19 -999 ? O3 NHE A 129 >PHE^A 102 7.89 41.56 65.02 10.33 41.06 63.77 9.11 41.31 64.40 3 0 -4.58 -999 ? O1 NHE A 129s >ARG^A 103 1.29 46.45 68.72 -1.70 45.77 68.77 -0.21 46.11 68.75 2 0 14.29 -999 ? O1 EDO A 130 >SER^A 104 1.35 40.87 65.01 1.40 38.77 66.17 1.38 39.82 65.59 2 0 6.82 -999 ? O1 EDO A 130 >VAL^A 105 -2.12 40.00 63.65 -3.44 41.06 62.27 -2.78 40.53 62.96 3 0 11.21 -999 ? O1 EDO A 130 >SER^A 106 -3.29 36.55 62.53 -1.89 35.94 64.35 -2.59 36.25 63.44 2 0 8.36 -999 ? C2 EDO A 130 >LEU^A 107 -7.04 35.59 59.89 -9.12 36.05 59.49 -8.08 35.82 59.69 3 0 14.84 -999 ? C2 EDO A 130 >TYR^A 108 -5.96 31.14 63.67 -3.49 31.93 64.71 -4.72 31.54 64.19 3 0 10.89 -999 ? C2 EDO A 130 >HIS^A 109 -10.87 29.25 57.16 -12.60 28.96 56.00 -11.73 29.11 56.58 3 0 19.21 -999 ? O2 EDO A 130 >TRP^A 110 -15.70 26.49 62.55 -14.25 23.91 65.17 -14.98 25.20 63.86 3 0 22.30 -999 ? O2 EDO A 130 >ALA^A 111 -13.61 24.52 58.44 -13.00 24.78 57.05 -13.30 24.65 57.74 2 0 21.34 -999 ? O2 EDO A 130 >ASN.A 112 -13.53 20.15 57.70 -14.17 20.37 55.67 -13.85 20.26 56.68 2 0 24.57 -999 ? O2 EDO A 130 >GLU.A 113 -16.43 19.20 62.30 -17.97 19.67 63.62 -17.20 19.43 62.96 2 0 27.20 -999 ? O2 EDO A 130 >GLY^A 114 -10.88 22.08 62.68 -11.37 22.69 62.34 -11.12 22.39 62.51 1 0 19.81 -999 ? O2 EDO A 130 >TRP^A 115 -9.96 26.16 66.08 -11.64 29.43 64.72 -10.80 27.80 65.40 3 0 17.73 -999 ? O2 EDO A 130 >LYS^A 116 -6.03 26.28 60.46 -5.44 21.75 56.90 -5.73 24.01 58.68 2 0 16.67 -999 ? O2 EDO A 130 >TRP^A 117 -1.87 31.63 61.36 2.01 31.06 61.57 0.07 31.35 61.47 3 0 6.31 -999 ? O2 EDO A 130 >HIS^A 118 -6.39 32.17 55.93 -6.90 32.76 53.98 -6.64 32.47 54.96 3 0 15.04 -999 ? O2 EDO A 130 >PHE^A 119 -3.23 37.10 56.92 -2.02 39.53 56.38 -2.62 38.31 56.65 3 0 12.17 -999 ? C2 EDO A 130 >HIS^A 120 1.43 35.80 61.53 1.96 36.17 63.54 1.70 35.98 62.53 3 0 5.19 -999 ? C2 EDO A 130 >GLN^A 121 1.14 42.28 58.38 0.08 43.47 56.94 0.61 42.87 57.66 2 0 11.21 -999 ? O1 NHE A 129 >LEU^A 122 5.63 40.98 61.43 6.14 39.23 62.58 5.89 40.10 62.01 3 0 4.93 -999 ? O1 NHE A 129 >THR^A 123 4.74 45.28 62.26 3.28 46.83 61.94 4.01 46.06 62.10 2 0 9.18 -999 ? O2 NHE A 129 >PRO^A 124 8.94 46.15 61.62 7.59 45.97 63.39 8.26 46.06 62.51 3 0 5.10 -999 ? O2 NHE A 129 >LEU^A 125 7.52 46.96 68.53 5.40 47.08 68.93 6.46 47.02 68.73 3 0 10.83 -999 ? O2 NHE A 129 >ASP.A 126 11.38 50.53 69.75 11.31 52.07 68.33 11.35 51.30 69.04 2 0 12.43 -999 ? O2 NHE A 129 >PRO.A 127 15.35 48.10 70.36 13.27 47.30 70.83 14.31 47.70 70.59 3 0 11.56 -999 ? O3 NHE A 129 >SER.A 128 12.93 46.50 75.16 11.30 44.72 75.42 12.11 45.61 75.29 2 0 14.66 -999 ? O3 NHE A 129