REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 14-MAY-07 2PWW COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CLAUSII; SOURCE 3 ORGANISM_TAXID: 66692; SOURCE 4 STRAIN: KSM-K16; SOURCE 5 GENE: ABC2387; 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; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: BC-PSGX3(BC) AUTHOR U.A.RAMAGOPAL,J.FREEMAN,C.LAU,R.TORO,K.BAIN,L.RODGERS,J.M.SAUDER, AUTHOR 2 S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL AUTHOR 3 GENOMICS (NYSGXRC) HET MSE A 39 8 HET MSE A 74 8 HET EDO A 201 4 HET EDO A 202 4 SITE 1 AC1 3 TYR A 81 TYR A 83 HOH A 256 SITE 1 AC2 4 HOH A 212 HOH A 235 HOH A 271 HOH A 272 >SER.A 0 41.86 4.89 13.34 41.81 3.00 14.78 41.84 3.94 14.06 2 0 15.20 -999 ? C1 EDO A 201 >LEU^A 1 46.72 4.54 12.75 48.83 4.63 13.42 47.77 4.58 13.09 3 0 17.94 -999 ? C1 EDO A 201 >LYS^A 2 46.32 9.19 11.99 41.79 10.53 14.08 44.05 9.86 13.04 2 0 17.71 -999 ? C1 EDO A 201 >PHE.A 3 49.80 8.36 8.53 50.33 5.60 8.76 50.06 6.98 8.64 3 0 18.24 -999 ? C1 EDO A 201 >PRO.A 4 50.29 13.07 13.27 49.67 13.27 11.11 49.98 13.17 12.19 3 0 22.71 -999 ? C1 EDO A 201 >ASP.A 5 54.27 14.13 10.44 53.96 14.04 12.52 54.11 14.08 11.48 2 0 26.15 -999 ? C1 EDO A 201 >THR.A 6 52.42 14.93 6.01 50.50 13.99 5.68 51.46 14.46 5.84 2 0 21.44 -999 ? C1 EDO A 201 >GLY.A 7 51.92 18.69 5.61 51.47 18.09 5.31 51.70 18.39 5.46 1 0 25.56 -999 ? O1 EDO A 201 >LEU.A 8 48.40 16.54 2.99 48.99 14.96 1.60 48.69 15.75 2.30 3 0 20.80 -999 ? O2 EDO A 202 >GLU.A 9 46.11 18.44 7.10 47.82 17.37 7.80 46.96 17.91 7.45 2 0 22.40 -999 ? O1 EDO A 201 >GLU.A 10 51.07 22.26 6.06 51.32 23.04 8.03 51.20 22.65 7.05 2 0 28.83 -999 ? O1 EDO A 201 >LYS.A 11 47.71 24.66 1.68 51.53 26.23 -0.92 49.62 25.45 0.38 2 0 30.24 -999 ? O2 EDO A 202 >GLU.A 12 42.61 25.94 1.38 41.61 27.79 1.69 42.11 26.87 1.53 2 0 27.75 -999 ? O1 EDO A 201 >VAL^A 13 44.71 23.28 -3.53 45.54 21.25 -3.72 45.13 22.27 -3.63 3 0 23.61 -999 ? O2 EDO A 202 >ALA^A 14 42.65 22.85 -6.70 43.15 23.17 -8.11 42.90 23.01 -7.40 2 0 24.19 -999 ? O2 EDO A 202 >PHE~A 15 38.60 18.13 -7.09 37.75 15.48 -7.39 38.18 16.81 -7.24 3 0 16.78 -999 ? O2 EDO A 202 >SER~A 16 42.04 18.61 -10.11 42.89 20.58 -11.26 42.46 19.60 -10.68 2 0 22.58 -999 ? O2 EDO A 202 >ILE~A 17 46.25 19.80 -7.91 47.24 20.82 -7.83 46.74 20.31 -7.87 3 0 23.00 -999 ? O2 EDO A 202 >VAL~A 18 44.62 16.31 -5.65 43.76 16.77 -3.68 44.19 16.54 -4.67 3 0 18.09 -999 ? O2 EDO A 202 >ASN~A 19 41.34 14.69 -8.78 39.96 13.23 -9.39 40.65 13.96 -9.09 2 0 14.54 -999 ? C2 EDO A 202 >HIS~A 20 46.85 14.05 -12.40 48.43 13.34 -13.58 47.64 13.69 -12.99 3 0 20.11 -999 ? O2 EDO A 202 >ALA~A 21 48.10 13.12 -7.95 48.58 14.18 -6.98 48.34 13.65 -7.46 2 0 19.06 -999 ? O2 EDO A 202 >ALA~A 22 46.04 10.66 -5.85 44.74 10.93 -5.07 45.39 10.79 -5.46 2 0 13.83 -999 ? O2 EDO A 202 >LYS~A 23 44.97 8.57 -8.87 39.37 7.71 -8.35 42.17 8.14 -8.61 2 0 9.34 -999 ? O2 EDO A 202 >SER~A 24 48.55 8.57 -10.19 49.96 10.41 -9.46 49.26 9.49 -9.82 2 0 18.34 -999 ? O2 EDO A 202 >LEU~A 25 50.14 7.81 -5.74 51.92 9.03 -5.63 51.03 8.42 -5.68 3 0 17.39 -999 ? O2 EDO A 202 >GLY.A 26 47.08 4.23 -7.00 46.88 4.91 -6.61 46.98 4.57 -6.81 1 0 12.50 -999 ? O2 EDO A 202 >PHE.A 27 45.34 7.36 -3.06 47.20 7.84 -0.98 46.27 7.60 -2.02 3 0 12.80 -999 ? O2 EDO A 202 >ILE^A 28 40.01 3.67 -5.81 39.93 2.78 -5.50 39.97 3.23 -5.66 3 0 5.49 -999 ? O2 EDO A 202 >HIS^A 29 36.14 8.85 -5.55 34.09 8.81 -5.93 35.11 8.83 -5.74 3 0 8.29 -999 ? C2 EDO A 202 >VAL.A 30 35.42 6.03 -2.31 35.49 5.91 -0.11 35.46 5.97 -1.21 3 0 5.60 -999 ? O1 EDO A 201 >ASP.A 31 31.43 3.89 -4.04 29.53 3.87 -5.03 30.48 3.88 -4.53 2 0 5.16 -999 ? O1 EDO A 202 >GLN.A 32 29.74 8.60 0.83 29.19 10.67 0.71 29.46 9.64 0.77 2 0 10.63 -999 ? O1 EDO A 201 >TRP.A 33 28.70 8.06 -5.79 31.77 9.10 -8.04 30.24 8.58 -6.91 3 0 9.36 -999 ? C2 EDO A 202 >ASP.A 34 29.85 13.99 -0.87 29.45 15.42 0.68 29.65 14.70 -0.09 2 0 14.95 -999 ? O1 EDO A 201 >TYR.A 35 27.49 18.33 -5.04 25.96 17.43 -7.22 26.73 17.88 -6.13 3 0 19.00 -999 ? C2 EDO A 202 >GLU.A 36 29.29 19.90 0.58 28.28 20.46 2.32 28.79 20.18 1.45 2 0 20.15 -999 ? O1 EDO A 201 >ARG^A 37 33.92 13.63 3.49 31.55 11.90 4.41 32.73 12.76 3.95 2 0 11.47 -999 ? O1 EDO A 201 >VAL^A 38 35.95 13.36 -1.61 37.53 13.62 -3.12 36.74 13.49 -2.36 3 0 12.94 -999 ? O2 EDO A 202 >MET?A 39 37.79 10.40 -0.05 35.21 9.35 3.16 36.50 9.88 1.56 2 0 8.55 -999 ? O1 EDO A 201 >PHE^A 40 41.38 10.78 -3.11 40.63 13.08 -4.52 41.00 11.93 -3.81 3 0 12.50 -999 ? O2 EDO A 202 >ASP^A 41 40.65 4.11 -0.10 39.27 4.69 1.40 39.96 4.40 0.65 2 0 6.46 -999 ? O1 EDO A 201 >TYR^A 42 47.29 2.88 -1.39 49.28 1.13 -2.29 48.29 2.00 -1.84 3 0 12.85 -999 ? O2 EDO A 202 >LYS^A 43 44.12 -0.49 -0.53 41.08 -5.34 -3.28 42.60 -2.92 -1.91 2 0 8.11 -999 ? O2 EDO A 202 >ILE^A 44 47.79 -1.59 2.45 48.93 -0.84 3.00 48.36 -1.21 2.72 3 0 13.75 -999 ? O2 EDO A 201 >VAL^A 45 46.75 -6.10 1.31 45.60 -7.37 -0.06 46.18 -6.73 0.62 3 0 12.43 -999 ? O2 EDO A 201 >HIS^A 46 50.48 -7.07 5.92 51.99 -7.63 7.26 51.24 -7.35 6.59 3 0 17.87 -999 ? O2 EDO A 201 >HIS.A 47 50.39 -13.05 6.96 50.07 -14.90 7.92 50.23 -13.98 7.44 3 0 20.14 -999 ? O2 EDO A 201 >GLU.A 48 49.27 -9.76 10.46 50.15 -8.55 11.96 49.71 -9.15 11.21 2 0 19.34 -999 ? O2 EDO A 201 >GLY^A 49 44.53 -8.42 6.66 45.24 -8.17 6.33 44.88 -8.30 6.50 1 0 12.43 -999 ? O2 EDO A 201 >THR^A 50 43.46 -5.70 4.25 42.30 -6.08 2.45 42.88 -5.89 3.35 2 0 8.52 -999 ? O2 EDO A 201 >PHE^A 51 45.82 -2.72 6.87 46.71 -4.56 8.80 46.27 -3.64 7.84 3 0 12.97 -999 ? O2 EDO A 201 >TYR^A 52 40.56 1.66 4.60 38.97 2.11 6.89 39.76 1.89 5.75 3 0 6.75 -999 ? C1 EDO A 201 >LEU^A 53 46.33 4.58 3.28 47.71 6.20 3.84 47.02 5.39 3.56 3 0 13.56 -999 ? C1 EDO A 201 >ARG^A 54 38.60 7.57 4.25 36.87 5.06 4.43 37.73 6.31 4.34 2 0 5.91 -999 ? O1 EDO A 201 >VAL^A 55 43.04 10.89 2.30 44.94 11.59 1.44 43.99 11.24 1.87 3 0 14.31 -999 ? O1 EDO A 201 >PRO^A 56 40.01 12.46 4.91 40.44 12.59 2.70 40.23 12.53 3.81 3 0 13.30 -999 ? O1 EDO A 201 >ALA^A 57 39.47 16.45 0.98 40.15 16.63 -0.37 39.81 16.54 0.31 2 0 16.78 -999 ? O1 EDO A 201 >TYR^A 58 36.59 18.16 3.88 36.38 15.76 5.36 36.48 16.96 4.62 3 0 16.40 -999 ? O1 EDO A 201 >ALA^A 59 35.23 21.77 -0.59 33.83 21.72 -1.17 34.53 21.75 -0.88 2 0 20.71 -999 ? O1 EDO A 201 >VAL^A 60 36.34 25.31 0.35 38.19 25.90 1.39 37.27 25.60 0.87 3 0 24.70 -999 ? O1 EDO A 201 >LYS^A 61 35.31 27.40 -2.64 39.56 29.80 -0.84 37.43 28.60 -1.74 2 0 29.28 -999 ? O1 EDO A 201 >GLY.A 62 33.19 25.69 -5.26 33.23 25.41 -4.48 33.21 25.55 -4.87 1 0 25.09 -999 ? C2 EDO A 202 >GLU.A 63 30.12 21.62 -7.39 30.17 23.33 -8.70 30.14 22.48 -8.04 2 0 23.49 -999 ? C2 EDO A 202 >ILE.A 64 34.01 18.03 -4.56 35.02 17.30 -3.79 34.51 17.66 -4.17 3 0 17.02 -999 ? C2 EDO A 202 >PRO.A 65 33.09 16.02 -9.48 33.77 17.68 -8.12 33.43 16.85 -8.80 3 0 16.80 -999 ? C2 EDO A 202 >ARG.A 66 33.30 24.25 -11.43 35.05 26.56 -12.48 34.18 25.40 -11.95 2 0 27.12 -999 ? C2 EDO A 202 >PRO.A 67 37.84 20.18 -13.59 37.81 20.77 -11.41 37.83 20.48 -12.50 3 0 21.63 -999 ? C2 EDO A 202 >SER.A 68 39.18 24.39 -10.20 39.90 25.43 -12.26 39.54 24.91 -11.23 2 0 26.51 -999 ? C2 EDO A 202 >THR.A 69 37.28 24.04 -6.91 35.53 23.08 -6.12 36.40 23.56 -6.51 2 0 22.52 -999 ? C2 EDO A 202 >ILE^A 70 39.88 26.27 -3.54 40.65 27.44 -3.47 40.27 26.85 -3.50 3 0 26.61 -999 ? O2 EDO A 202 >VAL^A 71 39.78 22.00 -1.47 39.78 20.21 -2.78 39.78 21.10 -2.12 3 0 20.91 -999 ? O2 EDO A 202 >GLN^A 72 41.16 21.73 4.56 43.05 22.69 4.69 42.11 22.21 4.63 2 0 23.68 -999 ? O1 EDO A 201 >ILE^A 73 44.32 17.63 1.76 45.10 16.98 0.79 44.71 17.30 1.27 3 0 19.46 -999 ? O1 EDO A 201 >MET?A 74 42.65 16.58 5.89 41.39 18.78 8.11 42.02 17.68 7.00 2 0 20.39 -999 ? O1 EDO A 201 >THR.A 75 44.81 14.31 8.04 45.45 14.62 10.08 45.13 14.47 9.06 2 0 19.88 -999 ? O1 EDO A 201 >PRO.A 76 46.88 11.91 5.04 45.30 11.57 6.60 46.09 11.74 5.82 3 0 16.82 -999 ? O1 EDO A 201 >ILE^A 77 42.30 8.06 8.68 41.32 8.58 9.07 41.81 8.32 8.87 3 0 13.05 -999 ? C1 EDO A 201 >LEU^A 78 46.33 3.73 8.43 47.26 1.82 7.83 46.79 2.78 8.13 3 0 13.98 -999 ? C1 EDO A 201 >GLY^A 79 42.13 1.71 8.93 42.72 1.40 8.39 42.42 1.56 8.66 1 0 10.52 -999 ? C1 EDO A 201 >LYS^A 80 41.78 -2.06 9.07 44.36 -7.19 11.79 43.07 -4.62 10.43 2 0 14.48 -999 ? O2 EDO A 201 >TYR.A 81 38.58 -3.11 5.00 38.15 -0.98 3.21 38.36 -2.05 4.10 3 0 -4.17 -999 ? O2 EDO A 201s >TYR.A 82 37.90 -5.17 11.89 40.12 -4.00 13.10 39.01 -4.59 12.50 3 0 11.41 -999 ? O2 EDO A 201 >TYR.A 83 36.05 -7.52 4.95 36.39 -5.39 3.16 36.22 -6.45 4.05 3 0 -4.80 -999 ? O2 EDO A 201s >PRO.A 84 31.85 -11.66 7.81 33.06 -9.83 7.41 32.45 -10.75 7.61 3 0 10.26 -999 ? O2 EDO A 201 >HIS.A 85 31.08 -9.94 11.55 32.55 -11.16 12.43 31.81 -10.55 11.99 3 0 13.11 -999 ? O2 EDO A 201 >GLY.A 86 33.09 -5.20 11.45 33.07 -5.90 11.81 33.08 -5.55 11.63 1 0 9.82 -999 ? O2 EDO A 201 >VAL.A 87 33.78 -7.01 14.75 32.42 -8.31 15.88 33.10 -7.66 15.32 3 0 14.25 -999 ? O2 EDO A 201 >GLU.A 88 37.41 -4.14 15.58 38.13 -2.21 16.10 37.77 -3.18 15.84 2 0 14.33 -999 ? O2 EDO A 201 >TYR.A 89 36.78 -11.39 17.04 34.18 -11.99 16.17 35.48 -11.69 16.61 3 0 17.21 -999 ? O2 EDO A 201 >GLU.A 90 43.17 -9.90 16.54 44.66 -11.15 15.71 43.91 -10.53 16.13 2 0 18.99 -999 ? O2 EDO A 201 >GLY.A 91 41.71 -5.35 18.59 41.95 -5.86 18.02 41.83 -5.60 18.31 1 0 18.10 -999 ? O2 EDO A 201 >GLU.A 92 42.79 -1.26 16.01 42.15 0.12 14.56 42.47 -0.57 15.28 2 0 14.65 -999 ? O2 EDO A 201 >THR.A 93 47.72 -3.19 15.60 48.75 -4.53 16.92 48.23 -3.86 16.26 2 0 20.50 -999 ? O2 EDO A 201 >PHE.A 94 47.62 -0.07 12.10 45.01 0.82 12.44 46.31 0.37 12.27 3 0 15.63 -999 ? O2 EDO A 201 >PRO~A 95 50.59 -5.34 9.93 51.54 -3.72 11.18 51.07 -4.53 10.56 3 0 18.54 -999 ? O2 EDO A 201 >GLN~A 96 57.66 -0.85 11.03 56.96 0.94 11.96 57.31 0.04 11.49 2 0 24.55 -999 ? C1 EDO A 201 >ALA~A 97 55.45 -2.78 6.89 55.42 -4.21 6.37 55.44 -3.49 6.63 2 0 21.26 -999 ? O2 EDO A 201 >VAL~A 98 51.94 -1.33 6.42 49.92 -2.19 6.70 50.93 -1.76 6.56 3 0 16.85 -999 ? O2 EDO A 201 >ILE~A 99 53.32 2.04 9.76 53.20 2.57 11.10 53.26 2.31 10.43 3 0 20.65 -999 ? C1 EDO A 201 >ASP~A 100 57.16 1.12 6.11 58.27 0.98 7.91 57.71 1.05 7.01 2 0 24.41 -999 ? C1 EDO A 201 >LYS~A 101 54.01 1.72 2.98 53.64 0.53 -2.07 53.82 1.13 0.46 2 0 18.08 -999 ? O2 EDO A 202 >CYH~A 102 51.71 4.55 4.21 49.49 3.29 5.37 50.60 3.92 4.79 2 0 15.59 -999 ? C1 EDO A 201 >ASN~A 103 55.66 6.71 6.17 54.98 7.01 8.19 55.32 6.86 7.18 2 0 22.41 -999 ? C1 EDO A 201 >ASN~A 104 56.79 5.06 1.16 58.52 4.50 2.27 57.65 4.78 1.72 2 0 23.93 -999 ? O2 EDO A 202 >LYS~A 105 52.94 6.86 -0.30 51.43 3.99 -4.10 52.18 5.43 -2.20 2 0 16.17 -999 ? O2 EDO A 202 >LEU~A 106 51.58 9.98 3.13 49.55 9.56 3.84 50.57 9.77 3.48 3 0 18.69 -999 ? C1 EDO A 201 >ALA~A 107 55.47 11.41 1.27 56.77 10.66 1.64 56.12 11.03 1.46 2 0 23.96 -999 ? O2 EDO A 202 >LEU~A 108 55.27 9.61 -3.11 56.43 8.87 -4.78 55.85 9.24 -3.94 3 0 21.98 -999 ? O2 EDO A 202 >LEU~A 109 50.45 11.85 -1.76 48.37 12.29 -2.27 49.41 12.07 -2.02 3 0 17.97 -999 ? O2 EDO A 202 >ALA~A 110 52.72 15.51 -0.59 53.28 15.53 0.83 53.00 15.52 0.12 2 0 23.50 -999 ? O2 EDO A 202 >LYS~A 111 55.58 15.95 -3.12 57.08 14.65 1.00 56.33 15.30 -1.06 2 0 26.02 -999 ? O2 EDO A 202 >THR~A 112 53.50 15.23 -6.28 52.95 13.33 -7.26 53.23 14.28 -6.77 2 0 21.80 -999 ? O2 EDO A 202 >ILE~A 113 49.83 17.52 -3.94 48.50 17.46 -3.30 49.16 17.49 -3.62 3 0 21.61 -999 ? O2 EDO A 202 >LYS~A 114 53.37 20.30 -4.55 58.04 22.62 -2.71 55.70 21.46 -3.63 2 0 31.40 -999 ? O2 EDO A 202