REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-OCT-08 3F3B COMPND PHAGE-LIKE ELEMENT PBSX PROTEIN XKDH; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 GENE: XKDH, BSU12620 AUTHOR A.P.KUZIN,H.NEELY,J.SEETHARAMAN,G.CLAYTON,C.K.HO,H.JANJUA, AUTHOR 2 K.CUNNINGHAM,L.-C.MA,R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON, AUTHOR 3 B.ROST,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) HET MSE A 6 8 HET PO4 A 127 5 HET PO4 A 128 5 SITE 1 AC1 4 HIS A 9 ARG A 10 TRP A 90 GLU A 91 SITE 1 AC2 4 HIS A 93 LYS A 94 ARG A 114 GLU A 116 >ARG.A 4 24.96 9.11 144.59 26.55 10.56 146.78 25.75 9.84 145.68 2 0 16.31 -999 ? O4 PO4 A 127 >GLN.A 5 18.29 11.27 146.39 18.11 12.55 148.08 18.20 11.91 147.24 2 0 12.59 -999 ? O4 PO4 A 127 >MET?A 6 18.78 10.70 141.89 19.50 7.21 139.45 19.14 8.96 140.67 2 0 14.62 -999 ? O4 PO4 A 127 >LEU.A 7 17.49 15.30 142.79 16.81 15.64 144.82 17.15 15.47 143.80 3 0 7.57 -999 ? O4 PO4 A 127 >ILE.A 8 14.14 14.78 138.15 14.17 14.04 137.77 14.15 14.41 137.96 3 0 7.68 -999 ? O3 PO4 A 127 >HIS^A 9 18.77 18.82 138.50 19.63 18.62 140.40 19.20 18.72 139.45 3 0 -3.59 -999 ? O4 PO4 A 127s >ARG^A 10 12.38 19.24 134.23 10.19 17.12 133.92 11.29 18.18 134.08 2 0 -8.08 -999 ? O3 PO4 A 127s >CYH^A 11 17.09 22.39 131.64 18.60 20.34 130.48 17.85 21.36 131.06 2 0 7.97 -999 ? O3 PO4 A 127 >ASP^A 12 16.28 25.53 128.13 14.49 26.04 129.10 15.38 25.78 128.62 2 0 9.51 -999 ? O3 PO4 A 127 >ILE^A 13 18.70 21.33 125.09 19.15 19.97 125.28 18.92 20.65 125.18 3 0 12.99 -999 ? O3 PO4 A 127 >TYR^A 14 19.80 27.11 123.63 18.25 28.73 125.31 19.02 27.92 124.47 3 0 11.77 -999 ? O2 PO4 A 128 >HIS.A 15 20.15 21.27 119.21 19.18 19.75 120.28 19.67 20.51 119.74 3 0 18.29 -999 ? O1 PO4 A 128 >GLU.A 16 26.82 24.33 118.68 27.58 26.29 119.02 27.20 25.31 118.85 2 0 13.72 -999 ? O1 PO4 A 128 >ALA^A 17 23.28 25.81 114.07 21.84 26.34 114.17 22.56 26.08 114.12 2 0 19.36 -999 ? O1 PO4 A 128 >ALA^A 18 24.75 26.99 110.77 24.91 26.13 109.53 24.83 26.56 110.15 2 0 23.07 -999 ? O1 PO4 A 128 >GLN^A 19 24.48 31.53 112.54 22.55 31.16 113.35 23.51 31.35 112.94 2 0 19.25 -999 ? O1 PO4 A 128 >ALA.A 20 22.74 32.16 106.93 21.58 33.12 106.76 22.16 32.64 106.85 2 0 25.91 -999 ? O1 PO4 A 128 >PRO.A 21 25.26 31.09 103.54 25.19 32.71 105.07 25.23 31.90 104.31 3 0 27.62 -999 ? O1 PO4 A 128 >SER.A 22 26.93 36.56 105.48 26.55 38.50 106.88 26.74 37.53 106.18 2 0 25.93 -999 ? O1 PO4 A 128 >ALA.A 23 30.03 37.94 103.79 30.00 38.72 102.49 30.02 38.33 103.14 2 0 30.24 -999 ? O1 PO4 A 128 >GLY.A 24 32.42 39.20 106.46 32.75 39.14 105.68 32.59 39.17 106.07 1 0 26.83 -999 ? O1 PO4 A 128 >ARG.A 25 37.32 38.98 108.13 40.11 37.77 107.94 38.72 38.38 108.03 2 0 27.41 -999 ? O1 PO4 A 128 >PHE.A 26 37.50 44.22 102.86 39.43 46.05 103.72 38.46 45.14 103.29 3 0 33.26 -999 ? O1 PO4 A 128 >GLY.A 27 32.10 41.20 102.48 32.86 41.05 102.30 32.48 41.13 102.39 1 0 31.14 -999 ? O1 PO4 A 128 >ILE.A 28 35.49 37.74 101.59 36.21 38.15 101.38 35.85 37.94 101.49 3 0 31.92 -999 ? O1 PO4 A 128 >PRO.A 29 32.22 36.30 97.72 32.22 36.18 99.93 32.22 36.24 98.82 3 0 33.54 -999 ? O1 PO4 A 128 >ALA.A 30 30.91 33.21 102.72 29.59 33.16 103.48 30.25 33.18 103.10 2 0 28.37 -999 ? O1 PO4 A 128 >ASP.A 31 33.70 29.31 103.19 34.56 27.55 102.37 34.13 28.43 102.78 2 0 30.32 -999 ? O1 PO4 A 128 >ARG.A 32 27.85 26.41 99.21 26.54 26.59 96.45 27.20 26.50 97.83 2 0 35.67 -999 ? O1 PO4 A 128 >LEU.A 33 33.48 23.88 103.33 34.12 21.82 103.38 33.80 22.85 103.35 3 0 30.18 -999 ? O1 PO4 A 128 >GLN.A 34 34.77 28.12 108.05 34.64 26.59 109.53 34.70 27.35 108.79 2 0 23.63 -999 ? O1 PO4 A 128 >PRO.A 35 28.64 26.42 107.17 30.00 28.07 107.80 29.32 27.25 107.48 3 0 24.65 -999 ? O1 PO4 A 128 >VAL^A 36 28.95 30.77 111.00 28.87 32.93 111.15 28.91 31.85 111.08 3 0 20.70 -999 ? O1 PO4 A 128 >ILE^A 37 28.79 27.27 114.29 28.19 26.26 113.50 28.49 26.77 113.90 3 0 18.45 -999 ? O1 PO4 A 128 >SER^A 38 25.86 29.86 116.79 24.65 31.57 115.58 25.26 30.72 116.19 2 0 16.56 -999 ? O1 PO4 A 128 >TYR.A 39 24.11 28.16 121.06 26.19 26.55 122.01 25.15 27.35 121.53 3 0 11.39 -999 ? O1 PO4 A 128 >PRO.A 40 18.64 28.16 118.92 19.88 29.97 118.56 19.26 29.07 118.74 3 0 15.94 -999 ? O1 PO4 A 128 >ASP.A 41 16.59 34.10 120.11 17.68 35.80 119.53 17.14 34.95 119.82 2 0 16.71 -999 ? O1 PO4 A 128 >THR.A 42 15.00 30.46 121.95 13.20 31.01 120.89 14.10 30.73 121.42 2 0 17.95 -999 ? O2 PO4 A 128 >PRO.A 43 14.97 27.93 125.36 15.28 27.61 123.19 15.12 27.77 124.27 3 0 14.57 -999 ? O3 PO4 A 127 >ASP.A 44 16.33 23.35 120.12 17.35 24.64 118.78 16.84 24.00 119.45 2 0 18.13 -999 ? O2 PO4 A 128 >GLU^A 45 14.83 19.55 122.65 16.28 18.01 122.82 15.56 18.78 122.74 2 0 15.35 -999 ? O3 PO4 A 127 >GLN^A 46 11.36 25.33 127.09 10.26 26.76 125.95 10.81 26.05 126.52 2 0 13.67 -999 ? O3 PO4 A 127 >ASP^A 47 10.63 22.17 130.82 10.13 21.44 132.75 10.38 21.81 131.79 2 0 7.27 -999 ? O3 PO4 A 127 >VAL^A 48 13.88 18.60 129.66 14.95 18.05 127.85 14.41 18.32 128.76 3 0 9.66 -999 ? O3 PO4 A 127 >PRO^A 49 12.82 14.71 131.34 14.06 16.44 131.94 13.44 15.57 131.64 3 0 9.00 -999 ? O3 PO4 A 127 >CYH^A 50 17.70 14.92 133.62 18.77 17.48 133.52 18.23 16.20 133.57 2 0 6.92 -999 ? O3 PO4 A 127 >TYR^A 51 19.67 11.44 136.90 20.47 8.87 136.14 20.07 10.16 136.52 3 0 12.20 -999 ? O4 PO4 A 127 >PHE^A 52 23.24 16.91 137.00 21.88 19.04 135.77 22.56 17.98 136.38 3 0 7.23 -999 ? O4 PO4 A 127 >THR^A 53 26.40 12.36 138.79 25.99 10.49 137.81 26.20 11.42 138.30 2 0 14.34 -999 ? O4 PO4 A 127 >GLU^A 54 30.40 11.10 137.16 31.60 10.37 135.58 31.00 10.74 136.37 2 0 18.75 -999 ? O4 PO4 A 127 >LYS^A 55 29.38 16.50 140.01 24.58 17.66 143.19 26.98 17.08 141.60 2 0 9.28 -999 ? O4 PO4 A 127 >THR^A 56 32.35 18.84 140.36 34.21 18.50 139.27 33.28 18.67 139.82 2 0 13.90 -999 ? O3 PO4 A 128 >GLN^A 57 30.53 21.76 143.69 29.94 21.68 145.74 30.23 21.72 144.71 2 0 14.31 -999 ? O4 PO4 A 127 >GLN^A 58 34.89 26.46 139.66 35.47 26.52 137.60 35.18 26.49 138.63 2 0 9.00 -999 ? O3 PO4 A 128 >LEU^A 59 36.75 28.43 144.77 36.49 29.49 146.63 36.62 28.96 145.70 3 0 14.48 -999 ? O4 PO4 A 128 >ILE^A 60 34.05 31.24 140.29 32.67 30.91 139.94 33.36 31.08 140.11 3 0 7.82 -999 ? O4 PO4 A 128 >GLN^A 61 34.50 36.33 144.21 32.65 37.36 144.44 33.58 36.85 144.32 2 0 12.47 -999 ? O4 PO4 A 128 >GLU.A 62 39.02 33.16 146.99 41.13 32.85 147.02 40.07 33.00 147.00 2 0 18.16 -999 ? O4 PO4 A 128 >GLU.A 63 38.95 37.41 150.43 40.64 38.59 150.91 39.79 38.00 150.67 2 0 21.86 -999 ? O4 PO4 A 128 >PRO.A 64 31.80 37.62 148.92 33.88 37.15 149.54 32.84 37.39 149.23 3 0 16.70 -999 ? O4 PO4 A 128 >ASP.A 65 34.13 31.73 149.44 36.08 31.64 150.19 35.10 31.68 149.82 2 0 17.81 -999 ? O4 PO4 A 128 >GLN^A 66 31.23 34.05 145.02 29.64 34.83 143.85 30.43 34.44 144.44 2 0 10.26 -999 ? O4 PO4 A 128 >THR^A 67 31.43 28.07 144.55 32.23 26.42 145.67 31.83 27.24 145.11 2 0 13.30 -999 ? O4 PO4 A 128 >VAL^A 68 29.60 26.81 141.49 30.12 28.42 140.13 29.86 27.61 140.81 3 0 7.90 -999 ? O3 PO4 A 128 >TYR^A 69 27.22 22.30 140.44 25.87 21.36 142.70 26.54 21.83 141.57 3 0 9.69 -999 ? O4 PO4 A 127 >HIS^A 70 34.53 22.78 136.41 35.81 22.89 134.76 35.17 22.84 135.59 3 0 9.96 -999 ? O3 PO4 A 128 >SER^A 71 30.82 20.07 135.42 32.82 18.69 135.45 31.82 19.38 135.43 2 0 11.98 -999 ? O3 PO4 A 128 >PHE^A 72 26.79 18.55 136.08 25.47 20.87 135.24 26.13 19.71 135.66 3 0 9.96 -999 ? O4 PO4 A 127 >LEU^A 73 28.19 12.46 134.22 28.29 10.81 132.85 28.24 11.63 133.54 3 0 16.08 -999 ? O4 PO4 A 127 >VAL^A 74 24.20 14.55 132.64 23.42 16.45 131.96 23.81 15.50 132.30 3 0 11.54 -999 ? O4 PO4 A 127 >HIS^A 75 22.72 10.29 134.06 24.50 9.87 135.09 23.61 10.08 134.57 3 0 14.12 -999 ? O4 PO4 A 127 >PHE^A 76 19.89 14.47 128.66 20.96 17.03 128.84 20.42 15.75 128.75 3 0 11.92 -999 ? O3 PO4 A 127 >PRO^A 77 14.65 12.08 129.48 16.36 10.86 128.74 15.51 11.47 129.11 3 0 13.52 -999 ? O3 PO4 A 127 >LEU.A 78 16.52 6.90 125.12 18.09 5.58 124.46 17.31 6.24 124.79 3 0 20.39 -999 ? O3 PO4 A 127 >SER.A 79 13.85 10.23 123.53 12.33 10.97 125.26 13.09 10.60 124.39 2 0 16.86 -999 ? O3 PO4 A 127 >ALA.A 80 15.74 13.50 124.03 16.35 13.94 125.35 16.05 13.72 124.69 2 0 14.70 -999 ? O3 PO4 A 127 >ASP.A 81 17.05 16.08 120.15 18.19 16.41 118.38 17.62 16.25 119.27 2 0 20.22 -999 ? O3 PO4 A 127 >ILE.A 82 21.65 14.47 123.73 21.44 15.29 124.87 21.54 14.88 124.30 3 0 16.27 -999 ? O3 PO4 A 127 >ARG.A 83 21.95 18.29 117.68 19.55 19.24 116.03 20.75 18.76 116.86 2 0 21.65 -999 ? O1 PO4 A 128 >VAL.A 84 27.64 17.69 121.54 29.56 16.68 121.80 28.60 17.19 121.67 3 0 16.98 -999 ? O3 PO4 A 128 >ASN.A 85 28.85 21.74 120.42 30.85 21.08 120.10 29.85 21.41 120.26 2 0 15.77 -999 ? O1 PO4 A 128 >ASP.A 86 23.79 20.64 123.39 22.67 19.76 121.87 23.23 20.20 122.63 2 0 16.01 -999 ? O3 PO4 A 128 >LYS^A 87 24.14 24.59 125.32 23.07 30.38 124.45 23.60 27.49 124.89 2 0 8.97 -999 ? O1 PO4 A 128 >ILE^A 88 22.04 22.24 128.92 22.69 21.06 129.34 22.36 21.65 129.13 3 0 10.62 -999 ? O3 PO4 A 128 >ILE^A 89 19.59 27.26 130.27 20.40 28.51 130.20 19.99 27.88 130.24 3 0 7.62 -999 ? O2 PO4 A 128 >TRP^A 90 19.23 22.55 136.48 22.19 22.79 139.07 20.71 22.67 137.77 3 0 -4.10 -999 ? O4 PO4 A 127s >GLU.A 91 18.56 25.67 139.00 19.34 24.78 140.74 18.95 25.23 139.87 2 0 -3.84 -999 ? O1 PO4 A 127s >ASN.A 92 19.87 31.38 136.02 17.83 31.81 136.38 18.85 31.59 136.20 2 0 8.70 -999 ? O1 PO4 A 127 >HIS^A 93 24.59 29.18 136.54 24.68 30.36 138.28 24.64 29.77 137.41 3 0 -4.68 -999 ? O2 PO4 A 128s >LYS^A 94 25.04 27.94 130.90 24.61 33.29 127.46 24.83 30.62 129.18 2 0 -5.91 -999 ? O1 PO4 A 128s >TYR^A 95 26.01 23.79 132.58 25.90 24.60 135.26 25.96 24.20 133.92 3 0 5.77 -999 ? O3 PO4 A 128 >ILE^A 96 29.32 23.73 126.40 28.60 24.47 125.40 28.96 24.10 125.90 3 0 9.23 -999 ? O3 PO4 A 128 >LEU^A 97 26.97 18.58 125.64 25.05 18.47 126.64 26.01 18.53 126.14 3 0 13.31 -999 ? O3 PO4 A 128 >LYS.A 98 31.77 18.50 125.80 33.21 22.94 124.79 32.49 20.72 125.30 2 0 11.92 -999 ? O3 PO4 A 128 >LEU.A 99 33.48 14.12 126.94 35.15 15.36 127.55 34.32 14.74 127.25 3 0 17.14 -999 ? O3 PO4 A 128 >PRO.A 100 33.37 11.87 122.74 31.71 12.79 123.88 32.54 12.33 123.31 3 0 20.37 -999 ? O3 PO4 A 128 >LYS.A 101 27.81 11.16 124.61 22.73 11.66 120.82 25.27 11.41 122.71 2 0 21.01 -999 ? O3 PO4 A 127 >ARG^A 102 29.77 6.59 127.23 29.85 4.61 129.56 29.81 5.60 128.40 2 0 23.43 -999 ? O4 PO4 A 127 >ILE^A 103 23.19 4.42 124.83 22.11 4.26 123.98 22.65 4.34 124.40 3 0 23.18 -999 ? O3 PO4 A 127 >ARG^A 104 26.78 3.07 131.94 26.87 4.14 134.82 26.82 3.60 133.38 2 0 20.55 -999 ? O4 PO4 A 127 >HIS.A 105 22.10 2.20 133.47 23.54 1.37 134.76 22.82 1.78 134.12 3 0 21.32 -999 ? O4 PO4 A 127 >HIS.A 106 16.12 3.08 127.93 14.63 3.22 126.46 15.38 3.15 127.19 3 0 21.52 -999 ? O3 PO4 A 127 >HIS^A 107 18.95 7.00 131.29 17.58 6.40 132.77 18.27 6.70 132.03 3 0 16.50 -999 ? O3 PO4 A 127 >TRP^A 108 19.51 10.52 124.61 21.64 8.69 121.84 20.58 9.61 123.22 3 0 19.66 -999 ? O3 PO4 A 127 >GLU^A 109 24.95 8.30 130.90 26.08 6.81 131.89 25.52 7.55 131.39 2 0 18.89 -999 ? O4 PO4 A 127 >VAL^A 110 27.18 13.16 128.43 26.42 14.76 127.16 26.80 13.96 127.79 3 0 16.56 -999 ? O3 PO4 A 128 >VAL^A 111 29.46 15.55 130.31 31.50 15.30 131.09 30.48 15.42 130.70 3 0 14.53 -999 ? O3 PO4 A 128 >ALA^A 112 28.35 19.16 130.69 26.97 19.46 131.27 27.66 19.31 130.98 2 0 10.33 -999 ? O3 PO4 A 128 >VAL^A 113 30.91 21.88 131.47 33.04 21.41 131.10 31.98 21.65 131.28 3 0 8.99 -999 ? O3 PO4 A 128 >ARG^A 114 32.07 27.63 135.71 31.78 30.68 135.94 31.92 29.15 135.82 2 0 -4.02 -999 ? O4 PO4 A 128s >ASP.A 115 28.94 28.49 129.52 28.87 28.99 127.47 28.90 28.74 128.49 2 0 4.95 -999 ? O1 PO4 A 128 >GLU~A 116 31.00 32.65 131.35 30.63 34.38 132.49 30.81 33.51 131.92 2 0 -3.81 -999 ? O4 PO4 A 128s >SER~A 117 35.25 28.17 132.03 34.69 25.83 132.45 34.97 27.00 132.24 2 0 7.57 -999 ? O3 PO4 A 128 >LEU~A 118 34.63 27.10 127.36 33.08 25.60 127.51 33.86 26.35 127.43 3 0 8.73 -999 ? O1 PO4 A 128