REMARK SOURCE hebe.pdb HEADER CYTOKINE 27-OCT-07 3B64 COMPND MACROPHAGE MIGRATION INHIBITORY FACTOR-LIKE COMPND 3 PROTEIN; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; SOURCE 3 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 4 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 5 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 6 EXPRESSION_SYSTEM_PLASMID: PCRT7/CT-TOPO AUTHOR S.ZIEROW,Y.CHO,E.LOLIS HET IPA A 113 4 SITE 1 AC1 4 TRP A 107 THR A 110 ASN A 111 PHE A 112 >PRO.A 1 -14.34 27.57 9.61 -13.50 29.47 8.70 -13.92 28.52 9.16 3 0 11.59 -999 ? C1 IPA A 113 >VAL^A 2 -10.30 29.17 5.77 -9.15 30.89 5.07 -9.73 30.03 5.42 3 0 13.16 -999 ? C1 IPA A 113 >ILE^A 3 -10.29 24.83 3.84 -10.80 23.51 4.28 -10.55 24.17 4.06 3 0 18.14 -999 ? C1 IPA A 113 >THR^A 5 -5.91 23.21 -0.78 -7.51 21.83 -1.27 -6.71 22.52 -1.03 2 0 23.69 -999 ? C1 IPA A 113 >PHE^A 6 -1.12 24.55 -1.25 -1.06 27.25 -0.47 -1.09 25.90 -0.86 3 0 23.96 -999 ? C1 IPA A 113 >VAL^A 7 -2.20 19.79 -4.77 -4.32 19.32 -5.23 -3.26 19.56 -5.00 3 0 29.16 -999 ? C1 IPA A 113 >SER.A 8 0.52 18.89 -7.26 1.19 16.60 -6.89 0.86 17.75 -7.07 2 0 34.33 -999 ? C1 IPA A 113 >THR.A 9 -2.06 17.66 -9.80 -2.82 15.98 -8.68 -2.44 16.82 -9.24 2 0 33.99 -999 ? C1 IPA A 113 >PRO.A 10 -3.56 18.38 -13.81 -3.92 19.22 -11.74 -3.74 18.80 -12.77 3 0 34.51 -999 ? C1 IPA A 113 >LEU.A 11 -8.10 21.42 -9.39 -7.82 20.78 -7.29 -7.96 21.10 -8.34 3 0 28.56 -999 ? C1 IPA A 113 >ASP~A 12 -11.06 19.97 -13.86 -11.74 18.10 -12.99 -11.40 19.04 -13.42 2 0 33.13 -999 ? C1 IPA A 113 >HIS~A 13 -16.43 23.56 -12.75 -18.26 24.21 -11.97 -17.35 23.88 -12.36 3 0 28.50 -999 ? O2 IPA A 113 >HIS~A 14 -16.40 16.82 -11.32 -17.47 15.22 -10.55 -16.93 16.02 -10.94 3 0 32.79 -999 ? C1 IPA A 113 >LYS~A 15 -12.99 18.56 -8.48 -8.45 17.54 -9.74 -10.72 18.05 -9.11 2 0 31.79 -999 ? C1 IPA A 113 >ARG~A 16 -10.91 24.91 -8.68 -11.02 24.70 -11.78 -10.97 24.80 -10.23 2 0 28.39 -999 ? C1 IPA A 113 >GLU~A 17 -19.32 21.97 -7.37 -19.93 23.71 -6.27 -19.62 22.84 -6.82 2 0 24.06 -999 ? O2 IPA A 113 >ASN~A 18 -16.40 17.19 -5.73 -17.75 16.41 -7.19 -17.07 16.80 -6.46 2 0 30.04 -999 ? C1 IPA A 113 >LEU~A 19 -12.68 19.84 -2.94 -11.10 18.40 -3.12 -11.89 19.12 -3.03 3 0 25.65 -999 ? C1 IPA A 113 >ALA~A 20 -16.00 22.75 -1.84 -16.47 23.86 -2.80 -16.23 23.31 -2.32 2 0 21.49 -999 ? C1 IPA A 113 >GLN~A 21 -20.60 20.75 -2.98 -21.74 22.43 -2.25 -21.17 21.59 -2.61 2 0 22.69 -999 ? O2 IPA A 113 >VAL~A 22 -17.06 18.46 1.31 -15.73 16.71 1.12 -16.39 17.58 1.22 3 0 24.44 -999 ? C1 IPA A 113 >TYR~A 23 -13.21 21.79 1.87 -10.83 20.75 0.83 -12.02 21.27 1.35 3 0 21.50 -999 ? C1 IPA A 113 >ARG~A 24 -20.31 24.92 0.32 -22.67 26.79 1.14 -21.49 25.85 0.73 2 0 17.51 -999 ? O2 IPA A 113 >ALA~A 25 -20.27 19.97 5.03 -20.50 18.64 4.32 -20.38 19.31 4.68 2 0 22.68 -999 ? C1 IPA A 113 >VAL~A 26 -17.25 19.56 7.34 -15.14 18.89 7.28 -16.20 19.22 7.31 3 0 20.86 -999 ? C1 IPA A 113 >THR~A 27 -17.58 23.17 8.47 -16.96 25.06 7.61 -17.27 24.11 8.04 2 0 15.16 -999 ? C1 IPA A 113 >ARG~A 28 -24.80 22.03 7.87 -24.30 20.24 5.29 -24.55 21.13 6.58 2 0 21.83 -999 ? C2 IPA A 113 >ASP~A 29 -21.58 17.98 9.67 -23.29 18.25 8.49 -22.43 18.11 9.08 2 0 22.71 -999 ? C2 IPA A 113 >VAL~A 30 -17.88 18.80 12.30 -16.34 17.36 11.69 -17.11 18.08 12.00 3 0 21.52 -999 ? C1 IPA A 113 >LEU.A 31 -15.99 23.23 12.27 -13.92 22.81 11.70 -14.95 23.02 11.98 3 0 16.60 -999 ? C1 IPA A 113 >GLY.A 32 -20.35 23.50 14.00 -19.78 23.90 13.51 -20.06 23.70 13.75 1 0 16.76 -999 ? C1 IPA A 113 >LYS.A 33 -19.89 26.75 12.01 -17.66 28.91 16.48 -18.77 27.83 14.24 2 0 11.74 -999 ? C1 IPA A 113 >PRO~A 34 -22.15 30.16 10.60 -21.48 28.22 9.74 -21.81 29.19 10.17 3 0 11.70 -999 ? C2 IPA A 113 >GLU~A 35 -23.21 25.83 4.77 -24.71 25.36 6.19 -23.96 25.59 5.48 2 0 17.20 -999 ? C2 IPA A 113 >ASP~A 36 -22.51 30.79 3.90 -23.93 30.00 2.52 -23.22 30.39 3.21 2 0 14.72 -999 ? O2 IPA A 113 >LEU~A 37 -18.62 31.79 7.50 -19.44 33.75 7.88 -19.03 32.77 7.69 3 0 8.40 -999 ? C2 IPA A 113 >VAL~A 38 -15.66 28.76 5.05 -15.42 26.64 4.56 -15.54 27.70 4.81 3 0 13.82 -999 ? C1 IPA A 113 >MET^A 39 -13.45 30.54 2.49 -11.83 34.27 1.64 -12.64 32.40 2.06 2 0 12.28 -999 ? C1 IPA A 113 >MET^A 40 -11.74 28.07 0.23 -14.90 25.36 0.32 -13.32 26.72 0.28 2 0 18.34 -999 ? C1 IPA A 113 >THR^A 41 -8.74 28.54 -2.05 -7.44 29.85 -0.83 -8.09 29.19 -1.44 2 0 18.19 -999 ? C1 IPA A 113 >PHE^A 42 -9.73 24.95 -4.77 -11.94 24.04 -3.33 -10.83 24.50 -4.05 3 0 22.54 -999 ? C1 IPA A 113 >HIS^A 43 -3.44 27.39 -3.72 -4.30 28.95 -2.57 -3.87 28.17 -3.14 3 0 22.47 -999 ? C1 IPA A 113 >ASP.A 44 -4.52 22.80 -9.27 -4.69 23.89 -11.05 -4.61 23.34 -10.16 2 0 30.02 -999 ? C1 IPA A 113 >SER.A 45 -0.37 21.97 -10.31 -1.46 21.70 -12.42 -0.91 21.83 -11.37 2 0 33.53 -999 ? C1 IPA A 113 >THR.A 46 1.80 23.12 -7.41 1.29 23.94 -5.48 1.55 23.53 -6.45 2 0 29.12 -999 ? C1 IPA A 113 >PRO.A 47 5.72 23.78 -9.25 4.80 22.30 -7.83 5.26 23.04 -8.54 3 0 33.86 -999 ? C1 IPA A 113 >MET.A 48 5.87 19.80 -4.64 1.85 20.04 -3.50 3.86 19.92 -4.07 2 0 30.66 -999 ? C1 IPA A 113 >HIS.A 49 10.88 16.99 -3.64 12.44 15.62 -3.93 11.66 16.30 -3.79 3 0 39.47 -999 ? C1 IPA A 113 >PHE.A 50 5.64 14.29 1.03 4.64 13.17 3.38 5.14 13.73 2.21 3 0 34.83 -999 ? C1 IPA A 113 >PHE.A 51 7.70 9.57 1.87 8.00 7.61 3.81 7.85 8.59 2.84 3 0 40.20 -999 ? C1 IPA A 113 >GLY.A 52 11.62 11.61 -2.16 10.88 11.84 -2.30 11.25 11.72 -2.23 1 0 41.81 -999 ? C1 IPA A 113 >SER.A 53 9.44 12.41 -5.13 7.47 11.04 -5.01 8.45 11.73 -5.07 2 0 40.68 -999 ? C1 IPA A 113 >THR.A 54 7.34 14.93 -6.97 8.74 15.62 -8.49 8.04 15.27 -7.73 2 0 40.07 -999 ? C1 IPA A 113 >ASP.A 55 4.58 10.95 -6.98 5.76 9.79 -8.33 5.17 10.37 -7.66 2 0 42.11 -999 ? C1 IPA A 113 >PRO.A 56 0.32 12.23 -8.69 1.47 13.09 -6.94 0.89 12.66 -7.81 3 0 37.43 -999 ? C1 IPA A 113 >VAL.A 57 0.73 14.97 -3.22 2.67 15.82 -2.53 1.70 15.40 -2.88 3 0 33.45 -999 ? C1 IPA A 113 >ALA^A 58 -1.49 17.32 -1.25 -2.95 16.84 -1.19 -2.22 17.08 -1.22 2 0 29.33 -999 ? C1 IPA A 113 >CYH^A 59 -1.25 19.79 1.63 0.22 21.36 3.37 -0.52 20.57 2.50 2 0 25.90 -999 ? C1 IPA A 113 >VAL^A 60 -4.53 21.11 3.05 -6.49 20.24 2.59 -5.51 20.67 2.82 3 0 23.48 -999 ? C1 IPA A 113 >ARG^A 61 -1.21 25.76 4.11 -1.13 27.71 6.41 -1.17 26.74 5.26 2 0 19.88 -999 ? C1 IPA A 113 >VAL^A 62 -7.28 24.58 7.87 -8.69 22.94 8.32 -7.98 23.76 8.09 3 0 18.18 -999 ? C1 IPA A 113 >GLU^A 63 -5.61 28.93 8.54 -5.10 30.40 7.10 -5.35 29.66 7.82 2 0 15.11 -999 ? C1 IPA A 113 >ALA.A 64 -10.31 28.49 12.35 -11.02 27.20 12.74 -10.67 27.85 12.55 2 0 13.41 -999 ? C1 IPA A 113 >LEU.A 65 -11.45 32.59 14.51 -11.25 34.50 15.50 -11.35 33.54 15.00 3 0 8.31 -999 ? C1 IPA A 113 >GLY.A 66 -11.09 29.79 18.29 -10.57 29.44 17.72 -10.83 29.62 18.01 1 0 12.75 -999 ? C1 IPA A 113 >GLY.A 67 -9.38 26.50 17.37 -10.18 26.67 17.24 -9.78 26.58 17.31 1 0 15.72 -999 ? C1 IPA A 113 >TYR.A 68 -9.61 22.88 15.38 -8.61 24.34 13.23 -9.11 23.61 14.30 3 0 17.61 -999 ? C1 IPA A 113 >GLY.A 69 -13.10 20.89 19.72 -12.47 20.70 19.20 -12.79 20.79 19.46 1 0 20.50 -999 ? C1 IPA A 113 >PRO.A 70 -12.54 18.25 23.09 -11.88 18.30 20.97 -12.21 18.27 22.03 3 0 23.93 -999 ? C1 IPA A 113 >SER~A 71 -12.59 15.25 18.41 -15.01 15.15 18.21 -13.80 15.20 18.31 2 0 25.27 -999 ? C1 IPA A 113 >GLU~A 72 -14.61 19.30 16.25 -15.13 21.26 16.75 -14.87 20.28 16.50 2 0 18.99 -999 ? C1 IPA A 113 >PRO~A 73 -8.62 18.99 15.72 -9.84 17.61 14.48 -9.23 18.30 15.10 3 0 22.60 -999 ? C1 IPA A 113 >GLU~A 74 -9.80 11.27 14.65 -10.38 9.83 16.19 -10.09 10.55 15.42 2 0 30.61 -999 ? C1 IPA A 113 >LYS~A 75 -12.70 13.80 12.02 -17.18 13.73 16.46 -14.94 13.77 14.24 2 0 26.28 -999 ? C1 IPA A 113 >VAL~A 76 -11.64 16.59 9.62 -11.59 18.79 9.72 -11.61 17.69 9.67 3 0 22.45 -999 ? C1 IPA A 113 >THR~A 77 -8.39 14.75 8.79 -6.42 14.49 9.62 -7.40 14.62 9.20 2 0 26.99 -999 ? C1 IPA A 113 >SER~A 78 -10.29 11.56 8.01 -11.72 9.65 8.30 -11.00 10.60 8.15 2 0 30.46 -999 ? C1 IPA A 113 >ILE~A 79 -14.00 14.22 6.41 -15.27 14.63 6.75 -14.64 14.43 6.58 3 0 25.74 -999 ? C1 IPA A 113 >VAL~A 80 -10.51 15.59 3.99 -9.75 17.61 4.35 -10.13 16.60 4.17 3 0 24.95 -999 ? C1 IPA A 113 >THR~A 81 -7.97 12.82 3.33 -6.37 11.94 4.49 -7.17 12.38 3.91 2 0 30.21 -999 ? C1 IPA A 113 >ALA~A 82 -10.67 10.53 1.91 -11.89 9.98 2.67 -11.28 10.25 2.29 2 0 31.28 -999 ? C1 IPA A 113 >ALA~A 83 -12.07 13.38 -0.23 -12.72 14.65 0.31 -12.40 14.01 0.04 2 0 27.68 -999 ? C1 IPA A 113 >ILE~A 84 -7.50 14.92 -0.95 -7.03 16.18 -1.62 -7.27 15.55 -1.29 3 0 28.78 -999 ? C1 IPA A 113 >THR~A 85 -8.03 10.66 -2.56 -7.30 8.92 -1.52 -7.67 9.79 -2.04 2 0 34.59 -999 ? C1 IPA A 113 >LYS~A 86 -11.52 10.36 -4.08 -16.49 11.46 -5.64 -14.01 10.91 -4.86 2 0 33.12 -999 ? C1 IPA A 113 >GLU~A 87 -13.12 15.01 -4.89 -14.76 14.31 -6.00 -13.94 14.66 -5.44 2 0 30.97 -999 ? C1 IPA A 113 >CYH~A 88 -7.68 13.76 -7.04 -7.62 16.29 -5.85 -7.65 15.02 -6.45 2 0 30.46 -999 ? C1 IPA A 113 >GLY~A 89 -6.44 10.17 -6.79 -6.17 10.77 -6.33 -6.30 10.47 -6.56 1 0 36.14 -999 ? C1 IPA A 113 >ILE.A 90 -3.49 12.68 -3.89 -2.87 13.92 -3.84 -3.18 13.30 -3.87 3 0 33.24 -999 ? C1 IPA A 113 >VAL~A 91 -2.91 8.43 -1.92 -1.27 7.20 -2.77 -2.09 7.82 -2.35 3 0 37.51 -999 ? C1 IPA A 113 >ALA~A 92 -3.44 8.94 1.83 -4.21 7.99 2.79 -3.82 8.47 2.31 2 0 34.95 -999 ? C1 IPA A 113 >ASP~A 93 1.00 7.36 2.84 1.72 6.43 1.14 1.36 6.89 1.99 2 0 39.14 -999 ? C1 IPA A 113 >ARG.A 94 2.81 10.28 -2.73 5.34 12.08 -2.92 4.08 11.18 -2.82 2 0 37.88 -999 ? C1 IPA A 113 >ILE^A 95 -3.20 13.49 2.01 -4.52 13.54 1.46 -3.86 13.51 1.74 3 0 30.53 -999 ? C1 IPA A 113 >PHE^A 96 1.53 16.57 5.51 3.97 15.58 6.48 2.75 16.08 6.00 3 0 30.70 -999 ? C1 IPA A 113 >VAL^A 97 -3.72 18.26 6.74 -5.81 17.67 6.58 -4.76 17.97 6.66 3 0 24.96 -999 ? C1 IPA A 113 >LEU^A 98 -1.28 22.00 8.47 0.68 21.26 7.81 -0.30 21.63 8.14 3 0 24.21 -999 ? C1 IPA A 113 >TYR^A 99 -5.96 20.98 11.90 -7.29 18.89 10.67 -6.63 19.93 11.28 3 0 21.83 -999 ? C1 IPA A 113 >PHE^A 100 -2.09 26.85 11.04 0.05 25.68 9.83 -1.02 26.26 10.43 3 0 20.18 -999 ? C1 IPA A 113 >SER.A 101 -5.93 29.24 14.51 -7.25 29.74 16.42 -6.59 29.49 15.46 2 0 14.01 -999 ? C1 IPA A 113 >PRO.A 102 -7.71 32.79 12.55 -5.80 32.23 13.64 -6.75 32.51 13.09 3 0 11.79 -999 ? C1 IPA A 113 >LEU.A 103 -4.24 36.44 16.64 -2.37 36.06 17.69 -3.30 36.25 17.16 3 0 14.26 -999 ? C1 IPA A 113 >HIS.A 104 -6.81 39.55 15.97 -5.85 40.14 17.74 -6.33 39.84 16.85 3 0 10.99 -999 ? C1 IPA A 113 >CYH.A 105 -10.23 37.45 11.68 -11.51 35.73 9.87 -10.87 36.59 10.77 2 0 6.32 -999 ? C1 IPA A 113 >GLY^A 106 -12.00 40.24 9.85 -11.97 39.47 9.52 -11.99 39.85 9.69 1 0 4.61 -999 ? C1 IPA A 113 >TRP^A 107 -16.85 38.25 5.55 -20.43 37.72 7.11 -18.64 37.99 6.33 3 0 -5.14 -999 ? O2 IPA A 113s >ASN.A 108 -18.63 42.10 6.56 -20.15 43.36 5.85 -19.39 42.73 6.21 2 0 5.89 -999 ? O2 IPA A 113 >GLY.A 109 -14.81 45.14 7.56 -15.06 44.55 8.02 -14.93 44.84 7.79 1 0 6.22 -999 ? O2 IPA A 113 >THR^A 110 -15.05 44.08 11.23 -17.24 44.38 11.35 -16.15 44.23 11.29 2 0 -3.79 -999 ? O2 IPA A 113s >ASN^A 111 -12.01 41.83 14.13 -10.42 42.52 12.85 -11.21 42.17 13.49 2 0 -6.48 -999 ? C1 IPA A 113s >PHE.A 112 -15.67 36.80 13.17 -16.85 36.16 10.72 -16.26 36.48 11.94 3 0 -3.11 -999 ? C1 IPA A 113s