REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-DEC-07 3BQX COMPND GLYOXALASE-RELATED ENZYME; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: FULVIMARINA PELAGI; SOURCE 3 ORGANISM_TAXID: 314231; SOURCE 4 STRAIN: HTCC2506; SOURCE 5 GENE: FP2506_05986; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR K.N.RAO,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 43 8 HET MSE A 71 8 HET MSE A 87 8 >LEU.A 3 -7.39 45.31 6.01 -9.34 46.23 5.98 -8.37 45.77 5.99 3 0 1000.00 -999 ? >GLN.A 4 -4.52 41.76 9.70 -4.76 40.52 11.41 -4.64 41.14 10.55 2 0 1000.00 -999 ? >GLN.A 5 -4.85 42.47 1.24 -4.31 44.27 0.22 -4.58 43.37 0.73 2 0 1000.00 -999 ? >VAL.A 6 -1.23 40.56 1.05 0.45 39.18 1.31 -0.39 39.87 1.18 3 0 1000.00 -999 ? >ALA.A 7 -2.18 41.56 -2.49 -2.22 43.02 -2.93 -2.20 42.29 -2.71 2 0 1000.00 -999 ? >VAL^A 8 0.69 39.94 -4.38 1.04 40.88 -6.33 0.86 40.41 -5.36 3 0 1000.00 -999 ? >ILE^A 9 3.25 35.95 -3.24 3.32 34.85 -2.30 3.29 35.40 -2.77 3 0 1000.00 -999 ? >THR^A 10 6.22 38.17 -6.11 6.44 39.98 -7.27 6.33 39.07 -6.69 2 0 1000.00 -999 ? >LEU^A 11 8.67 34.15 -6.80 7.84 32.96 -5.20 8.26 33.55 -6.00 3 0 1000.00 -999 ? >GLY^A 12 12.10 36.65 -8.57 11.87 35.83 -8.37 11.98 36.24 -8.47 1 0 1000.00 -999 ? >ILE^A 13 11.74 33.43 -11.91 10.42 33.36 -12.32 11.08 33.40 -12.11 3 0 1000.00 -999 ? >GLY.A 14 15.63 33.59 -13.93 14.90 33.33 -14.11 15.26 33.46 -14.02 1 0 1000.00 -999 ? >ASP~A 15 14.42 30.66 -17.20 13.91 30.09 -19.17 14.17 30.38 -18.19 2 0 1000.00 -999 ? >LEU~A 16 9.34 33.30 -18.46 8.94 35.37 -18.03 9.14 34.33 -18.24 3 0 1000.00 -999 ? >GLU~A 17 9.86 27.37 -21.42 10.73 27.01 -23.31 10.30 27.19 -22.36 2 0 1000.00 -999 ? >ALA~A 18 11.27 26.97 -16.65 12.70 27.13 -16.14 11.98 27.05 -16.39 2 0 1000.00 -999 ? >SER~A 19 9.07 28.70 -14.07 8.38 30.49 -12.58 8.73 29.59 -13.32 2 0 1000.00 -999 ? >ALA~A 20 5.92 28.34 -16.18 5.72 28.93 -17.58 5.82 28.64 -16.88 2 0 1000.00 -999 ? >ARG~A 21 9.41 21.97 -17.21 11.14 19.49 -16.75 10.27 20.73 -16.98 2 0 1000.00 -999 ? >PHE~A 22 7.73 24.41 -10.38 7.47 23.66 -7.69 7.60 24.04 -9.03 3 0 1000.00 -999 ? >TYR~A 23 4.48 28.03 -10.62 6.23 28.61 -8.53 5.35 28.32 -9.58 3 0 1000.00 -999 ? >GLY~A 24 1.81 24.90 -15.04 2.26 24.39 -14.60 2.04 24.65 -14.82 1 0 1000.00 -999 ? >GLU~A 25 3.76 21.18 -17.84 5.37 20.57 -19.06 4.56 20.88 -18.45 2 0 1000.00 -999 ? >GLY~A 26 3.72 20.70 -11.83 3.03 21.09 -12.06 3.38 20.90 -11.95 1 0 1000.00 -999 ? >PHE.A 27 1.73 23.89 -7.91 2.88 23.96 -5.36 2.31 23.92 -6.64 3 0 1000.00 -999 ? >GLY.A 28 -1.50 22.53 -12.78 -1.24 23.22 -12.40 -1.37 22.87 -12.59 1 0 1000.00 -999 ? >TRP.A 29 -2.26 25.57 -9.67 0.23 27.04 -7.00 -1.01 26.30 -8.34 3 0 1000.00 -999 ? >ALA.A 30 -2.82 28.58 -15.42 -4.10 28.29 -16.19 -3.46 28.44 -15.81 2 0 1000.00 -999 ? >PRO.A 31 0.22 31.24 -16.77 -1.80 31.49 -15.86 -0.79 31.36 -16.32 3 0 1000.00 -999 ? >VAL.A 32 -4.18 35.10 -15.86 -4.92 36.54 -14.38 -4.55 35.82 -15.12 3 0 1000.00 -999 ? >PHE^A 33 -0.54 39.71 -17.32 0.98 41.57 -18.80 0.22 40.64 -18.06 3 0 1000.00 -999 ? >ARG^A 34 3.43 33.49 -20.41 5.48 31.37 -21.24 4.45 32.43 -20.82 2 0 1000.00 -999 ? >ASN.A 35 4.26 40.31 -20.89 5.15 41.16 -19.16 4.71 40.73 -20.02 2 0 1000.00 -999 ? >PRO.A 36 7.77 39.17 -23.83 7.48 38.55 -21.72 7.63 38.86 -22.77 3 0 1000.00 -999 ? >GLU.A 37 8.46 41.89 -17.71 9.18 43.87 -17.49 8.82 42.88 -17.60 2 0 1000.00 -999 ? >ILE^A 38 5.84 39.76 -15.03 4.97 40.57 -14.27 5.41 40.16 -14.65 3 0 1000.00 -999 ? >ILE^A 39 3.91 34.44 -15.29 3.90 33.19 -16.03 3.90 33.81 -15.66 3 0 1000.00 -999 ? >PHE^A 40 0.45 38.95 -12.73 1.75 41.41 -12.38 1.10 40.18 -12.56 3 0 1000.00 -999 ? >TYR^A 41 0.22 31.74 -11.69 2.28 30.66 -13.24 1.25 31.20 -12.47 3 0 1000.00 -999 ? >GLN^A 42 -7.30 35.02 -9.33 -6.86 36.90 -8.42 -7.08 35.96 -8.87 2 0 1000.00 -999 ? >MET?A 43 -4.81 32.69 -6.23 -1.94 31.08 -7.33 -3.37 31.89 -6.78 2 0 1000.00 -999 ? >ASN.A 44 -7.00 31.16 -2.23 -5.08 30.87 -1.33 -6.04 31.02 -1.78 2 0 1000.00 -999 ? >GLY.A 45 -7.41 36.05 -2.30 -6.84 35.90 -2.84 -7.13 35.98 -2.57 1 0 1000.00 -999 ? >PHE.A 46 -2.50 35.90 -2.72 -1.37 33.34 -2.69 -1.93 34.62 -2.71 3 0 1000.00 -999 ? >VAL^A 47 -2.02 37.13 -6.96 -2.37 38.40 -8.70 -2.20 37.76 -7.83 3 0 1000.00 -999 ? >LEU^A 48 1.23 33.57 -7.27 3.00 32.35 -6.96 2.11 32.96 -7.12 3 0 1000.00 -999 ? >ALA^A 49 3.71 36.75 -9.64 3.80 38.27 -9.60 3.76 37.51 -9.62 2 0 1000.00 -999 ? >THR^A 50 6.94 35.33 -11.06 6.30 33.37 -11.73 6.62 34.35 -11.40 2 0 1000.00 -999 ? >TRP^A 51 8.93 41.03 -13.58 8.53 44.19 -11.27 8.73 42.61 -12.43 3 0 1000.00 -999 ? >LEU^A 52 12.90 38.62 -15.30 12.94 37.33 -17.03 12.92 37.97 -16.17 3 0 1000.00 -999 ? >VAL~A 53 14.92 39.09 -11.12 16.17 37.85 -9.84 15.55 38.47 -10.48 3 0 1000.00 -999 ? >GLN~A 54 17.85 40.72 -14.94 16.65 39.20 -15.82 17.25 39.96 -15.38 2 0 1000.00 -999 ? >ASN~A 55 11.98 43.08 -14.19 12.48 42.94 -16.26 12.23 43.01 -15.23 2 0 1000.00 -999 ? >LEU~A 56 12.18 41.71 -8.97 11.37 41.43 -6.98 11.77 41.57 -7.98 3 0 1000.00 -999 ? >GLN~A 57 18.13 44.60 -8.37 19.98 43.67 -8.86 19.06 44.13 -8.61 2 0 1000.00 -999 ? >GLU~A 58 14.50 48.68 -13.09 13.74 48.43 -15.06 14.12 48.55 -14.08 2 0 1000.00 -999 ? >ASP~A 59 10.42 47.29 -9.45 8.61 48.37 -9.32 9.52 47.83 -9.38 2 0 1000.00 -999 ? >VAL~A 60 12.88 48.05 -5.77 13.09 46.45 -4.30 12.98 47.25 -5.04 3 0 1000.00 -999 ? >GLY~A 61 15.78 50.33 -6.65 15.95 49.61 -6.33 15.86 49.97 -6.49 1 0 1000.00 -999 ? >VAL.A 62 18.33 48.43 -4.58 17.52 48.67 -2.57 17.92 48.55 -3.57 3 0 1000.00 -999 ? >ALA.A 63 20.30 45.27 -5.25 21.79 45.06 -4.96 21.05 45.17 -5.10 2 0 1000.00 -999 ? >VAL.A 64 18.01 42.30 -4.71 15.85 42.50 -4.68 16.93 42.40 -4.70 3 0 1000.00 -999 ? >THR.A 65 19.61 38.85 -4.63 19.62 37.29 -3.16 19.62 38.07 -3.90 2 0 1000.00 -999 ? >SER.A 66 18.63 36.23 -7.21 20.64 35.32 -8.22 19.63 35.78 -7.71 2 0 1000.00 -999 ? >ARG.A 67 22.59 32.73 -3.58 24.26 33.79 -1.23 23.42 33.26 -2.41 2 0 1000.00 -999 ? >PRO.A 68 16.91 30.04 -2.83 16.54 32.22 -3.03 16.73 31.13 -2.93 3 0 1000.00 -999 ? >GLY.A 69 15.63 33.53 0.92 15.19 32.86 0.80 15.41 33.19 0.86 1 0 1000.00 -999 ? >SER.A 70 14.47 32.55 4.40 14.74 32.43 6.82 14.61 32.49 5.61 2 0 1000.00 -999 ? >MET?A 71 10.90 31.68 3.42 8.18 33.95 1.04 9.54 32.81 2.23 2 0 1000.00 -999 ? >ALA^A 72 8.57 28.88 2.39 8.74 27.68 3.30 8.66 28.28 2.85 2 0 1000.00 -999 ? >LEU^A 73 4.95 29.39 -0.71 5.21 31.45 -1.26 5.08 30.42 -0.99 3 0 1000.00 -999 ? >ALA^A 74 2.75 26.10 1.70 2.43 25.86 3.17 2.59 25.98 2.43 2 0 1000.00 -999 ? >HIS^A 75 -0.86 23.61 -2.63 -2.56 22.87 -3.61 -1.71 23.24 -3.12 3 0 1000.00 -999 ? >ASN^A 76 -3.15 23.15 2.88 -1.83 23.72 4.45 -2.49 23.43 3.67 2 0 1000.00 -999 ? >VAL.A 77 -4.29 19.49 0.23 -2.64 18.15 -0.23 -3.46 18.82 0.00 3 0 1000.00 -999 ? >ARG.A 78 -10.50 19.73 -0.86 -11.38 22.55 -0.02 -10.94 21.14 -0.44 2 0 1000.00 -999 ? >ALA~A 79 -6.41 14.42 1.88 -7.19 13.46 0.98 -6.80 13.94 1.43 2 0 1000.00 -999 ? >GLU~A 80 -1.63 11.72 4.80 -1.50 10.56 6.56 -1.57 11.14 5.68 2 0 1000.00 -999 ? >THR~A 81 -3.11 10.69 -0.10 -4.97 9.60 -0.22 -4.04 10.15 -0.16 2 0 1000.00 -999 ? >GLU~A 82 -5.03 14.53 -2.42 -5.09 13.18 -4.03 -5.06 13.86 -3.22 2 0 1000.00 -999 ? >VAL~A 83 0.70 14.95 -0.69 1.34 15.49 1.31 1.02 15.22 0.31 3 0 1000.00 -999 ? >ALA~A 84 2.98 12.35 -2.26 3.00 10.86 -1.90 2.99 11.60 -2.08 2 0 1000.00 -999 ? >PRO~A 85 -0.28 11.03 -4.84 1.52 12.32 -5.04 0.62 11.68 -4.94 3 0 1000.00 -999 ? >LEU~A 86 0.75 17.17 -5.12 0.47 19.25 -5.69 0.61 18.21 -5.40 3 0 1000.00 -999 ? >MET?A 87 5.12 16.28 -4.92 5.98 15.98 -0.74 5.55 16.13 -2.83 2 0 1000.00 -999 ? >GLU~A 88 5.58 11.40 -6.61 4.84 9.46 -7.01 5.21 10.43 -6.81 2 0 1000.00 -999 ? >ARG~A 89 0.55 15.56 -10.88 -1.16 15.27 -8.35 -0.30 15.42 -9.62 2 0 1000.00 -999 ? >LEU~A 90 6.26 19.59 -7.58 4.75 20.97 -6.86 5.51 20.28 -7.22 3 0 1000.00 -999 ? >VAL~A 91 9.58 17.10 -9.17 10.66 15.73 -7.87 10.12 16.41 -8.52 3 0 1000.00 -999 ? >ALA~A 92 8.73 15.83 -12.66 7.56 14.93 -12.98 8.15 15.38 -12.82 2 0 1000.00 -999 ? >ALA~A 93 8.10 19.45 -13.67 6.81 20.16 -13.28 7.45 19.80 -13.48 2 0 1000.00 -999 ? >GLY.A 94 11.56 20.67 -12.67 11.10 20.44 -12.05 11.33 20.55 -12.36 1 0 1000.00 -999 ? >GLY.A 95 11.20 20.82 -8.90 11.66 20.27 -9.29 11.43 20.54 -9.10 1 0 1000.00 -999 ? >GLN^A 96 16.26 20.28 -5.34 17.07 18.39 -5.94 16.67 19.34 -5.64 2 0 1000.00 -999 ? >LEU^A 97 12.90 15.92 -3.93 11.73 14.56 -2.73 12.31 15.24 -3.33 3 0 1000.00 -999 ? >LEU^A 98 13.84 20.26 -0.02 14.80 22.00 -0.88 14.32 21.13 -0.45 3 0 1000.00 -999 ? >ARG^A 99 11.43 17.34 5.77 12.05 16.67 8.70 11.74 17.01 7.24 2 0 1000.00 -999 ? >PRO^A 100 12.19 12.43 0.87 10.69 13.95 1.47 11.44 13.19 1.17 3 0 1000.00 -999 ? >ALA^A 101 6.70 13.61 2.94 5.38 13.38 2.22 6.04 13.50 2.58 2 0 1000.00 -999 ? >ASP^A 102 8.05 12.36 7.13 9.05 14.16 7.59 8.55 13.26 7.36 2 0 1000.00 -999 ? >ALA.A 103 4.66 13.41 9.75 4.03 12.37 10.66 4.34 12.89 10.21 2 0 1000.00 -999 ? >PRO.A 104 3.82 17.69 10.20 5.37 16.24 10.88 4.60 16.96 10.54 3 0 1000.00 -999 ? >PRO.A 105 7.68 18.26 14.82 5.69 17.42 14.33 6.69 17.84 14.57 3 0 1000.00 -999 ? >HIS.A 106 2.48 20.91 12.79 2.96 21.12 10.76 2.72 21.02 11.77 3 0 1000.00 -999 ? >GLY.A 107 0.66 16.18 13.07 1.01 16.75 12.64 0.83 16.46 12.85 1 0 1000.00 -999 ? >GLY.A 108 -0.51 15.53 9.53 0.18 15.18 9.83 -0.16 15.36 9.68 1 0 1000.00 -999 ? >LEU^A 109 1.31 13.79 5.75 2.45 12.28 4.68 1.88 13.03 5.22 3 0 1000.00 -999 ? >ARG^A 110 6.45 19.22 6.34 8.06 17.52 8.32 7.25 18.37 7.33 2 0 1000.00 -999 ? >GLY^A 111 7.13 17.46 2.43 6.67 18.19 2.44 6.90 17.82 2.43 1 0 1000.00 -999 ? >TYR^A 112 9.67 21.47 2.82 8.78 22.71 5.16 9.23 22.09 3.99 3 0 1000.00 -999 ? >VAL^A 113 9.99 20.81 -2.99 9.12 19.49 -4.49 9.55 20.15 -3.74 3 0 1000.00 -999 ? >ALA^A 114 11.68 23.91 -4.36 13.12 24.27 -4.03 12.40 24.09 -4.20 2 0 1000.00 -999 ? >ASP.A 115 9.82 26.72 -7.87 10.71 28.64 -7.68 10.27 27.68 -7.77 2 0 1000.00 -999 ? >PRO.A 116 11.68 25.45 -11.95 12.79 25.85 -10.07 12.24 25.65 -11.01 3 0 1000.00 -999 ? >ASP.A 117 13.98 30.44 -9.12 13.73 30.79 -11.19 13.85 30.62 -10.15 2 0 1000.00 -999 ? >GLY.A 118 15.02 27.67 -5.36 14.32 27.97 -5.55 14.67 27.82 -5.46 1 0 1000.00 -999 ? >HIS.A 119 11.35 31.18 -5.07 12.25 32.97 -5.67 11.80 32.07 -5.37 3 0 1000.00 -999 ? >ILE^A 120 11.29 26.45 0.19 12.14 25.87 1.18 11.71 26.16 0.69 3 0 1000.00 -999 ? >TRP^A 121 7.11 26.36 -4.45 3.54 27.93 -3.94 5.33 27.15 -4.19 3 0 1000.00 -999 ? >GLU^A 122 4.89 22.32 3.78 4.52 23.00 5.73 4.70 22.66 4.75 2 0 1000.00 -999 ? >ILE^A 123 3.30 19.39 -0.83 2.61 20.05 -1.90 2.95 19.72 -1.37 3 0 1000.00 -999 ? >ALA^A 124 1.03 19.59 3.35 1.38 20.58 4.47 1.20 20.09 3.91 2 0 1000.00 -999 ? >PHE^A 125 -3.50 15.82 5.10 -5.89 14.92 6.25 -4.70 15.37 5.67 3 0 1000.00 -999 ? >ASN.A 126 -2.55 20.99 8.11 -2.52 21.55 10.17 -2.54 21.27 9.14 2 0 1000.00 -999 ? >PRO.A 127 -5.81 16.83 9.85 -6.08 18.63 8.58 -5.94 17.73 9.22 3 0 1000.00 -999 ? >VAL.A 128 -7.01 21.07 11.58 -6.01 21.04 13.52 -6.51 21.06 12.55 3 0 1000.00 -999 ? >TRP.A 129 -4.76 24.72 11.15 -1.85 27.08 9.94 -3.30 25.90 10.55 3 0 1000.00 -999 ? >PRO.A 130 -11.29 24.96 9.32 -9.77 24.51 7.76 -10.53 24.74 8.54 3 0 1000.00 -999 ? >ILE^A 131 -9.18 23.89 2.61 -7.98 23.47 1.88 -8.58 23.68 2.25 3 0 1000.00 -999 ? >GLY^A 132 -12.93 26.77 1.97 -12.41 26.38 1.54 -12.67 26.57 1.76 1 0 1000.00 -999 ? >ALA.A 133 -14.81 26.24 -1.28 -16.20 26.80 -1.57 -15.50 26.52 -1.43 2 0 1000.00 -999 ? >ASP.A 134 -12.92 29.72 -3.87 -14.28 29.27 -5.42 -13.60 29.50 -4.64 2 0 1000.00 -999 ? >GLY^A 135 -9.17 27.92 -1.26 -9.90 28.07 -0.87 -9.54 27.99 -1.06 1 0 1000.00 -999 ? >SER^A 136 -9.35 30.31 1.69 -11.73 29.84 1.91 -10.54 30.08 1.80 2 0 1000.00 -999 ? >VAL^A 137 -7.34 28.64 4.45 -5.61 27.33 4.22 -6.48 27.99 4.33 3 0 1000.00 -999 ? >THR.A 138 -8.06 29.64 8.03 -10.20 29.82 7.86 -9.13 29.73 7.95 2 0 1000.00 -999 ? >PHE.A 139 -4.59 29.36 13.18 -3.66 28.27 15.58 -4.12 28.81 14.38 3 0 1000.00 -999 ? >ALA.A 140 -7.85 26.80 13.76 -8.85 25.85 13.11 -8.35 26.33 13.43 2 0 1000.00 -999 ? >ALA.A 141 -6.61 25.50 17.11 -6.92 26.16 18.45 -6.77 25.83 17.78 2 0 1000.00 -999 ?