REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 02-SEP-09 3IWH COMPND RHODANESE-LIKE DOMAIN PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; SOURCE 3 ORGANISM_TAXID: 93062; SOURCE 4 STRAIN: COL; SOURCE 5 GENE: SACOL1807; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR Y.KIM,M.CHRUSZCZ,W.MINOR,A.EDWARDS,W.F.ANDERSON,A.JOACHIMIAK,CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES (CSGID) HET MSE A 1 8 HET MSE A 32 8 HET MSE A 43 8 HET MSE A 90 8 HET BME A 300 4 SITE 1 AC1 8 CYS A 63 ALA A 64 GLY A 65 GLY A 66 >MET?A 1 1.73 2.69 11.74 3.89 -0.91 11.26 2.81 0.89 11.50 2 0 11.79 -999 ? S2 BME A 300 >LYS.A 2 2.39 3.95 8.25 5.67 8.88 7.74 4.03 6.41 8.00 2 0 20.18 -999 ? S2 BME A 300 >SER^A 3 2.01 1.27 5.67 0.61 -0.61 5.33 1.31 0.33 5.50 2 0 13.09 -999 ? C1 BME A 300 >ILE^A 4 3.44 1.75 1.25 4.45 2.06 0.27 3.95 1.91 0.76 3 0 15.59 -999 ? S2 BME A 300 >THR~A 5 1.20 -1.92 -0.51 -0.74 -1.43 -1.41 0.23 -1.68 -0.96 2 0 15.55 -999 ? O1 BME A 300 >THR~A 6 3.82 -3.37 -2.85 3.90 -5.51 -2.59 3.86 -4.44 -2.72 2 0 12.27 -999 ? O1 BME A 300 >ASP~A 7 0.43 -2.32 -6.15 -0.04 -4.41 -6.14 0.20 -3.37 -6.15 2 0 16.68 -999 ? O1 BME A 300 >GLU~A 8 -0.20 1.85 -3.14 -1.06 2.30 -1.20 -0.63 2.08 -2.17 2 0 18.47 -999 ? O1 BME A 300 >LEU~A 9 6.39 0.21 -2.66 8.38 0.58 -1.75 7.39 0.40 -2.21 3 0 15.34 -999 ? S2 BME A 300 >LYS~A 10 6.34 -0.11 -7.21 5.79 -6.41 -7.72 6.06 -3.26 -7.47 2 0 16.18 -999 ? O1 BME A 300 >ASN~A 11 3.09 3.41 -8.04 1.54 2.11 -8.64 2.32 2.76 -8.34 2 0 22.08 -999 ? O1 BME A 300 >LYS~A 12 7.13 5.12 -6.84 5.25 7.73 -2.58 6.19 6.43 -4.71 2 0 21.81 -999 ? S2 BME A 300 >LEU~A 13 9.86 2.24 -9.76 10.77 0.60 -8.70 10.32 1.42 -9.23 3 0 21.24 -999 ? S2 BME A 300 >LEU~A 14 6.47 5.89 -12.18 5.84 4.27 -13.50 6.15 5.08 -12.84 3 0 26.41 -999 ? S2 BME A 300 >GLU~A 15 6.94 9.23 -7.95 6.28 8.57 -6.07 6.61 8.90 -7.01 2 0 24.22 -999 ? S2 BME A 300 >SER.A 16 11.56 11.57 -9.82 9.89 13.31 -9.94 10.73 12.44 -9.88 2 0 30.21 -999 ? S2 BME A 300 >LYS.A 17 13.04 11.19 -6.33 8.80 12.60 -2.10 10.92 11.89 -4.21 2 0 25.68 -999 ? S2 BME A 300 >PRO.A 18 16.63 8.94 -5.90 14.42 8.45 -5.71 15.52 8.69 -5.80 3 0 24.94 -999 ? S2 BME A 300 >VAL.A 19 12.85 5.85 -2.74 11.03 5.09 -3.64 11.94 5.47 -3.19 3 0 20.13 -999 ? S2 BME A 300 >GLN^A 20 15.94 6.48 1.05 18.02 6.17 1.31 16.98 6.33 1.18 2 0 20.58 -999 ? S2 BME A 300 >ILE^A 21 13.55 -0.12 -0.64 12.56 -0.86 -1.45 13.06 -0.49 -1.05 3 0 14.46 -999 ? S2 BME A 300 >VAL^A 22 15.49 -1.26 3.46 16.36 -0.26 5.24 15.92 -0.76 4.35 3 0 12.97 -999 ? S2 BME A 300 >ASP^A 23 15.97 -5.82 2.06 15.42 -7.84 1.89 15.70 -6.83 1.97 2 0 9.45 -999 ? S2 BME A 300 >VAL.A 24 15.68 -6.47 6.85 14.25 -5.17 7.91 14.96 -5.82 7.38 3 0 8.05 -999 ? S2 BME A 300 >ARG.A 25 13.39 -11.16 2.90 14.53 -11.26 0.04 13.96 -11.21 1.47 2 0 9.68 -999 ? S2 BME A 300 >THR~A 26 18.56 -12.42 6.87 17.83 -14.33 7.60 18.20 -13.37 7.24 2 0 9.55 -999 ? S2 BME A 300 >ASP~A 27 23.07 -12.79 5.06 23.81 -10.95 5.75 23.44 -11.87 5.41 2 0 15.09 -999 ? S2 BME A 300 >GLU~A 28 21.30 -17.97 5.16 20.86 -18.94 6.97 21.08 -18.46 6.07 2 0 14.38 -999 ? S2 BME A 300 >GLU~A 29 15.50 -15.19 4.21 14.37 -14.08 5.62 14.93 -14.64 4.91 2 0 6.68 -999 ? S2 BME A 300 >THR~A 30 18.48 -11.65 0.55 19.28 -10.22 2.01 18.88 -10.93 1.28 2 0 11.99 -999 ? S2 BME A 300 >ALA~A 31 21.12 -13.83 -1.18 21.96 -14.90 -0.48 21.54 -14.37 -0.83 2 0 16.01 -999 ? S2 BME A 300 >MET?A 32 18.33 -15.35 -3.27 19.07 -18.39 -2.47 18.70 -16.87 -2.87 2 0 16.29 -999 ? S2 BME A 300 >GLY.A 33 17.51 -11.85 -4.66 17.42 -11.88 -3.82 17.46 -11.86 -4.24 1 0 15.27 -999 ? S2 BME A 300 >TYR.A 34 18.83 -7.61 -2.88 21.31 -7.06 -4.03 20.07 -7.33 -3.45 3 0 16.37 -999 ? S2 BME A 300 >ILE.A 35 13.89 -4.42 -3.92 12.58 -3.84 -3.70 13.24 -4.13 -3.81 3 0 14.29 -999 ? S2 BME A 300 >PRO.A 36 16.36 -4.28 -8.75 16.89 -3.72 -6.60 16.63 -4.00 -7.67 3 0 18.77 -999 ? S2 BME A 300 >ASN.A 37 18.58 0.66 -5.47 19.39 1.00 -7.43 18.98 0.83 -6.45 2 0 22.15 -999 ? S2 BME A 300 >ALA.A 38 17.61 -1.66 -1.41 16.80 -2.91 -1.17 17.21 -2.29 -1.29 2 0 14.54 -999 ? S2 BME A 300 >LYS^A 39 19.85 -1.20 1.64 21.03 4.07 2.80 20.44 1.44 2.22 2 0 20.06 -999 ? S2 BME A 300 >LEU^A 40 21.19 -5.80 2.30 20.52 -6.59 0.34 20.86 -6.19 1.32 3 0 14.51 -999 ? S2 BME A 300 >ILE.A 41 20.13 -3.02 7.42 20.56 -1.72 7.86 20.35 -2.37 7.64 3 0 14.39 -999 ? S2 BME A 300 >PRO~A 42 21.20 -8.68 7.66 19.62 -7.16 8.23 20.41 -7.92 7.94 3 0 11.96 -999 ? S2 BME A 300 >MET?A 43 16.84 -7.02 11.44 13.26 -8.32 13.33 15.05 -7.67 12.39 2 0 7.50 -999 ? S2 BME A 300 >ASP~A 44 19.36 -9.90 14.44 17.51 -11.01 14.77 18.43 -10.46 14.60 2 0 11.03 -999 ? S2 BME A 300 >THR~A 45 21.81 -5.88 13.03 22.64 -6.51 11.11 22.22 -6.20 12.07 2 0 14.85 -999 ? S2 BME A 300 >ILE~A 46 17.99 -2.79 12.64 17.34 -1.74 11.64 17.67 -2.27 12.14 3 0 13.14 -999 ? S2 BME A 300 >PRO~A 47 19.20 -3.02 17.30 20.25 -1.76 15.75 19.72 -2.39 16.53 3 0 16.35 -999 ? S2 BME A 300 >ASP~A 48 24.97 -2.58 14.97 24.99 -3.62 16.79 24.98 -3.10 15.88 2 0 19.85 -999 ? S2 BME A 300 >ASN~A 49 22.96 -0.28 10.82 24.47 -1.69 10.46 23.72 -0.98 10.64 2 0 18.38 -999 ? S2 BME A 300 >LEU~A 50 21.11 4.23 14.59 19.47 3.75 15.94 20.29 3.99 15.26 3 0 20.27 -999 ? S2 BME A 300 >ASN~A 51 25.44 5.20 11.13 26.70 5.92 12.70 26.07 5.56 11.92 2 0 25.08 -999 ? S2 BME A 300 >SER~A 52 22.49 4.36 7.95 23.43 2.12 7.73 22.96 3.24 7.84 2 0 19.64 -999 ? S2 BME A 300 >PHE~A 53 17.96 4.29 9.15 17.54 1.52 8.86 17.75 2.90 9.01 3 0 16.58 -999 ? S2 BME A 300 >ASN.A 54 19.57 10.98 7.57 19.01 10.99 5.54 19.29 10.99 6.56 2 0 24.37 -999 ? S2 BME A 300 >LYS.A 55 15.98 12.20 9.88 16.28 11.97 16.11 16.13 12.08 13.00 2 0 25.54 -999 ? S2 BME A 300 >ASN.A 56 15.96 14.72 5.79 16.70 16.41 6.88 16.33 15.56 6.34 2 0 28.57 -999 ? S2 BME A 300 >GLU.A 57 16.30 10.78 3.24 16.87 9.97 1.36 16.59 10.38 2.30 2 0 23.43 -999 ? S2 BME A 300 >ILE^A 58 9.94 8.39 3.74 8.69 8.76 3.47 9.32 8.58 3.61 3 0 20.10 -999 ? S2 BME A 300 >TYR^A 59 14.59 5.14 5.72 16.82 6.86 5.68 15.70 6.00 5.70 3 0 18.50 -999 ? S2 BME A 300 >TYR^A 60 9.00 3.02 1.57 7.75 5.45 1.00 8.37 4.23 1.29 3 0 16.66 -999 ? S2 BME A 300 >ILE^A 61 10.84 -1.33 6.84 12.18 -0.95 7.29 11.51 -1.14 7.06 3 0 10.29 -999 ? S2 BME A 300 >VAL^A 62 10.52 -4.83 3.69 10.95 -5.47 1.63 10.73 -5.15 2.66 3 0 8.11 -999 ? S2 BME A 300 >CYH.A 63 10.91 -8.39 4.98 11.88 -9.73 7.18 11.39 -9.06 6.08 2 0 -3.36 -999 ? S2 BME A 300s >ALA.A 64 9.64 -11.83 3.81 9.95 -13.24 4.40 9.80 -12.54 4.10 2 0 -4.27 -999 ? S2 BME A 300s >GLY.A 65 6.04 -11.31 4.77 6.43 -10.68 5.09 6.23 -10.99 4.93 1 0 -2.84 -999 ? O1 BME A 300s >GLY.A 66 5.61 -7.93 6.44 5.80 -8.57 6.93 5.70 -8.25 6.68 1 0 -4.48 -999 ? C1 BME A 300s >VAL~A 67 5.93 -9.15 10.02 5.29 -10.97 11.03 5.61 -10.06 10.52 3 0 -3.24 -999 ? C1 BME A 300s >ARG~A 68 12.31 -11.28 10.33 12.92 -12.61 7.64 12.61 -11.95 8.98 2 0 -4.35 -999 ? S2 BME A 300s >SER~A 69 9.36 -5.27 9.06 7.58 -5.59 7.43 8.47 -5.43 8.24 2 0 5.63 -999 ? S2 BME A 300 >ALA~A 70 6.63 -3.94 11.35 5.27 -4.56 11.61 5.95 -4.25 11.48 2 0 8.30 -999 ? S2 BME A 300 >LYS~A 71 8.82 -4.39 14.42 10.42 -10.04 16.23 9.62 -7.21 15.33 2 0 8.54 -999 ? S2 BME A 300 >VAL~A 72 11.63 -2.55 12.61 13.22 -3.01 11.19 12.42 -2.78 11.90 3 0 9.85 -999 ? S2 BME A 300 >VAL~A 73 9.22 0.35 11.81 7.68 0.85 10.34 8.45 0.60 11.08 3 0 12.09 -999 ? S2 BME A 300 >GLU~A 74 6.36 -0.87 15.92 5.32 -2.36 17.02 5.84 -1.61 16.47 2 0 13.09 -999 ? S2 BME A 300 >TYR~A 75 14.46 -0.26 16.60 17.11 0.41 17.22 15.78 0.07 16.91 3 0 15.90 -999 ? S2 BME A 300 >LEU~A 76 13.01 3.14 12.38 14.61 2.09 11.22 13.81 2.61 11.80 3 0 15.04 -999 ? S2 BME A 300 >GLU~A 77 7.63 5.18 13.95 5.55 5.01 14.48 6.59 5.09 14.21 2 0 17.67 -999 ? S2 BME A 300 >ALA~A 78 11.30 5.32 18.63 11.37 4.04 19.42 11.33 4.68 19.02 2 0 19.15 -999 ? S2 BME A 300 >ASN.A 79 15.66 5.60 16.72 16.27 4.24 18.24 15.97 4.92 17.48 2 0 19.89 -999 ? S2 BME A 300 >GLY.A 80 13.21 9.55 15.29 13.34 8.86 14.89 13.28 9.20 15.09 1 0 22.31 -999 ? S2 BME A 300 >ILE.A 81 14.28 6.83 11.64 15.36 6.24 11.41 14.82 6.54 11.52 3 0 18.92 -999 ? S2 BME A 300 >ASP^A 82 10.12 9.33 8.59 8.15 9.51 7.94 9.14 9.42 8.27 2 0 20.57 -999 ? S2 BME A 300 >ALA^A 83 9.58 4.45 8.44 10.26 3.43 9.36 9.92 3.94 8.90 2 0 14.63 -999 ? S2 BME A 300 >VAL^A 84 6.77 2.80 6.54 5.77 4.01 5.02 6.27 3.40 5.78 3 0 14.84 -999 ? S2 BME A 300 >ASN^A 85 5.01 -1.60 7.62 5.37 -3.69 7.71 5.19 -2.64 7.66 2 0 8.15 -999 ? S2 BME A 300 >VAL^A 86 5.69 -2.55 3.15 7.10 -2.56 1.49 6.39 -2.55 2.32 3 0 10.46 -999 ? S2 BME A 300 >GLU.A 87 0.17 -4.11 3.03 -1.78 -3.73 3.87 -0.81 -3.92 3.45 2 0 12.12 -999 ? O1 BME A 300 >GLY~A 88 2.96 -8.32 2.51 3.58 -7.86 2.69 3.27 -8.09 2.60 1 0 6.95 -999 ? O1 BME A 300 >GLY~A 89 6.75 -7.92 2.09 6.22 -8.11 1.54 6.48 -8.01 1.81 1 0 6.94 -999 ? S2 BME A 300 >MET?A 90 8.61 -9.96 -0.54 11.23 -8.07 -1.39 9.92 -9.01 -0.97 2 0 10.03 -999 ? S2 BME A 300 >HIS~A 91 3.84 -13.89 0.30 2.26 -15.26 0.08 3.05 -14.58 0.19 3 0 7.63 -999 ? O1 BME A 300 >ALA~A 92 3.61 -9.63 -2.13 2.90 -8.54 -1.35 3.25 -9.08 -1.74 2 0 9.87 -999 ? O1 BME A 300 >TRP~A 93 9.46 -7.28 -5.55 9.24 -3.36 -5.14 9.35 -5.32 -5.34 3 0 14.44 -999 ? S2 BME A 300 >GLY~A 94 7.18 -11.38 -5.94 7.80 -10.95 -5.54 7.49 -11.16 -5.74 1 0 13.27 -999 ? O1 BME A 300 >ASP.A 95 10.74 -14.23 -6.96 9.54 -15.53 -8.09 10.14 -14.88 -7.52 2 0 15.99 -999 ? O1 BME A 300 >GLU.A 96 8.57 -11.88 -11.59 9.67 -13.45 -12.41 9.12 -12.66 -12.00 2 0 20.00 -999 ? O1 BME A 300 >GLY.A 97 13.13 -8.12 -11.42 13.24 -8.65 -10.80 13.18 -8.39 -11.11 1 0 20.00 -999 ? S2 BME A 300 >LEU.A 98 14.96 -9.92 -7.39 13.27 -9.83 -6.06 14.11 -9.87 -6.72 3 0 15.58 -999 ? S2 BME A 300 >GLU.A 99 20.94 -6.78 -7.87 21.43 -4.80 -7.49 21.18 -5.79 -7.68 2 0 20.82 -999 ? S2 BME A 300 >ILE.A 100 21.53 -12.29 -7.18 21.37 -13.39 -7.89 21.45 -12.84 -7.53 3 0 19.99 -999 ? S2 BME A 300 >LYS.A 101 25.21 -9.57 -6.43 25.99 -6.47 -1.23 25.60 -8.02 -3.83 2 0 -19.93 -999 ? S2 BME A 300s >SER.A 102 28.10 -11.09 -8.44 28.33 -11.90 -10.72 28.22 -11.50 -9.58 2 0 -26.95 -999 ? S2 BME A 300s