HEADER METHANOBACTIN, CHALKOPHORE 09-APR-08 1MCU TITLE STRUCTURE REVEALED BY NMR AND MASS SPECTROSCOPY AUTHOR L.A.BEHLING,S.C.HARTSEL,D.E.LEWIS,A.A.DISPIRITO,LR.R.MASTERSON AUTHOR G.VEGLIA,W.H.GALLAGHER JRNL AUTH L.A.BEHLING,S.C.HARTSEL,D.E.LEWIS,A.A.DISPIRITO,LR.R.MASTERSON JRNL AUTH 2 G.VEGLIA,W.H.GALLAGHER JRNL TITL NMR AND MASS SPECTROSCOPY REVEAL ALTERRED STRUCTURE JRNL TITL 2 FOR METHANOBACTIN. JRNL REF J.AMER.CHEM.SOC SUBMITTED 2008 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.J.KIM,D.W.GRAHAM,A.A.DISPIRITO,M.A.ALTERMAN,N.GALEVA, REMARK 1 AUTH 2 C.K.LARIVE,D.ASUNSKIS,P.M.SHERWOOD REMARK 1 TITL METHANOBACTIN, A COPPER-ACQUISITION COMPOUND REMARK 1 TITL 2 FROM METHANE-OXIDIING BACTERIA. REMARK 1 REF SCIENCE V. 305 1612 2004 ATOM 1 N GLY A 1 4.573 18.766 6.678 1.00 4.26 N ATOM 2 CA GLY A 1 3.211 18.584 7.038 1.00 4.42 C ATOM 3 C GLY A 1 2.560 17.501 6.202 1.00 3.71 C ATOM 4 O GLY A 1 3.106 16.632 5.577 1.00 4.26 O ATOM 5 H GLY A 1 5.187 18.522 7.264 1.00 5.21 H ATOM 6 HA2 GLY A 1 2.721 19.435 6.909 1.00 5.84 H ATOM 7 HA3 GLY A 1 3.153 18.337 7.992 1.00 5.84 H ATOM 8 N SER A 2 1.174 17.645 6.190 1.00 4.34 N ATOM 9 CA SER A 2 0.373 16.661 5.588 1.00 3.94 C ATOM 10 C SER A 2 0.249 16.796 4.096 1.00 6.07 C ATOM 11 O SER A 2 -0.508 16.039 3.484 1.00 9.08 O ATOM 12 CB SER A 2 -0.972 16.603 6.207 1.00 4.89 C ATOM 13 OG SER A 2 -1.673 17.768 5.823 1.00 6.47 O ATOM 14 H SER A 2 0.801 18.349 6.556 1.00 5.21 H ATOM 15 HA SER A 2 0.810 15.781 5.757 1.00 4.73 H ATOM 16 HB2 SER A 2 -1.456 15.795 5.898 1.00 5.84 H ATOM 17 HB3 SER A 2 -0.889 16.561 7.191 1.00 5.84 H ATOM 18 HG SER A 2 -2.249 17.953 6.401 1.00 7.81 H ATOM 19 N CYS A 3 1.004 17.656 3.444 1.00 5.13 N ATOM 20 CA CYS A 3 1.180 17.727 2.026 1.00 4.34 C ATOM 21 C CYS A 3 2.618 17.515 1.649 1.00 5.21 C ATOM 22 O CYS A 3 3.106 17.929 0.609 1.00 5.21 O ATOM 23 CB CYS A 3 0.684 18.945 1.356 1.00 5.76 C ATOM 24 SG CYS A 3 1.695 20.381 1.803 1.00 5.14 S ATOM 25 H CYS A 3 1.441 18.243 3.936 1.00 6.15 H ATOM 26 HA CYS A 3 0.669 16.958 1.637 1.00 5.21 H ATOM 27 HB2 CYS A 3 -0.258 19.107 1.613 1.00 6.86 H ATOM 28 HB3 CYS A 3 0.710 18.813 0.369 1.00 6.86 H ATOM 29 N TYR A 4 3.364 16.796 2.528 1.00 4.73 N ATOM 30 CA TYR A 4 4.808 16.667 2.359 1.00 4.50 C ATOM 31 C TYR A 4 5.072 15.860 1.028 1.00 4.57 C ATOM 32 O TYR A 4 4.567 14.756 0.833 1.00 5.76 O ATOM 33 CB TYR A 4 5.445 16.004 3.444 1.00 4.57 C ATOM 34 CG TYR A 4 6.913 15.696 3.289 1.00 6.00 C ATOM 35 CD1 TYR A 4 7.905 16.773 3.517 1.00 5.13 C ATOM 36 CD2 TYR A 4 7.471 14.489 2.828 1.00 5.05 C ATOM 37 CE1 TYR A 4 9.191 16.535 3.264 1.00 6.94 C ATOM 38 CE2 TYR A 4 8.762 14.313 2.609 1.00 6.71 C ATOM 39 CZ TYR A 4 9.587 15.387 2.816 1.00 7.10 C ATOM 40 OH TYR A 4 10.978 15.197 2.645 1.00 10.42 O ATOM 41 H TYR A 4 2.974 16.403 3.214 1.00 5.68 H ATOM 42 HA TYR A 4 5.202 17.583 2.261 1.00 5.36 H ATOM 43 HB2 TYR A 4 4.970 15.149 3.605 1.00 5.44 H ATOM 44 HB3 TYR A 4 5.334 16.561 4.258 1.00 5.44 H ATOM 45 HD1 TYR A 4 7.626 17.624 3.833 1.00 6.15 H ATOM 46 HD2 TYR A 4 6.883 13.761 2.652 1.00 6.07 H ATOM 47 HE1 TYR A 4 9.831 17.222 3.425 1.00 8.29 H ATOM 48 HE2 TYR A 4 9.106 13.473 2.329 1.00 8.05 H ATOM 49 HH TYR A 4 11.119 14.433 2.329 1.00 12.47 H ATOM 50 N SER A 5 3.728 22.723 -0.332 1.00 6.63 N ATOM 51 CA SER A 5 3.505 24.147 -0.279 1.00 7.57 C ATOM 52 C SER A 5 2.266 24.458 0.498 1.00 7.65 C ATOM 53 O SER A 5 1.993 25.673 0.634 1.00 7.50 O ATOM 54 CB SER A 5 3.587 24.816 -1.560 1.00 9.86 C ATOM 55 OG SER A 5 2.610 24.214 -2.488 1.00 11.44 O ATOM 56 H SER A 5 3.358 22.306 -1.015 1.00 7.97 H ATOM 57 HA SER A 5 4.262 24.514 0.260 1.00 9.08 H ATOM 58 HB2 SER A 5 4.500 24.722 -1.926 1.00 11.84 H ATOM 59 HB3 SER A 5 3.393 25.779 -1.448 1.00 11.84 H ATOM 60 HG SER A 5 2.063 24.798 -2.733 1.00 13.73 H ATOM 61 N CYS A 6 1.526 23.530 1.059 1.00 5.84 N ATOM 62 CA CYS A 6 0.390 23.862 1.907 1.00 6.23 C ATOM 63 C CYS A 6 0.763 24.555 3.189 1.00 7.65 C ATOM 64 O CYS A 6 -0.132 25.127 3.826 1.00 7.50 O ATOM 65 CB CYS A 6 -0.311 22.626 2.244 1.00 5.76 C ATOM 66 SG CYS A 6 0.597 21.368 3.215 1.00 5.59 S ATOM 67 H CYS A 6 1.723 22.685 0.916 1.00 6.94 H ATOM 68 HA CYS A 6 -0.232 24.455 1.394 1.00 7.50 H ATOM 69 HB2 CYS A 6 -0.610 22.203 1.401 1.00 6.94 H ATOM 70 HB3 CYS A 6 -1.124 22.870 2.760 1.00 6.94 H ATOM 71 N MET A 7 2.008 24.522 3.605 1.00 6.39 N ATOM 72 CA MET A 7 2.334 25.218 4.703 1.00 8.84 C ATOM 73 C MET A 7 2.727 26.721 4.581 1.00 9.63 C ATOM 74 O MET A 7 2.592 27.176 3.393 1.00 9.86 O ATOM 75 CB MET A 7 3.807 24.537 5.216 1.00 11.21 C ATOM 76 CG MET A 7 3.766 23.043 5.325 1.00 11.13 C ATOM 77 SD MET A 7 2.474 22.547 6.513 1.00 10.89 S ATOM 78 CE MET A 7 3.381 22.456 8.084 1.00 10.81 C ATOM 79 OXT MET A 7 2.959 27.408 5.572 1.00 9.39 O ATOM 80 H MET A 7 2.615 24.050 3.172 1.00 7.65 H ATOM 81 HA MET A 7 1.635 25.101 5.405 1.00 10.58 H ATOM 82 HB2 MET A 7 4.518 24.789 4.569 1.00 13.42 H ATOM 83 HB3 MET A 7 4.048 24.919 6.095 1.00 13.42 H ATOM 84 HG2 MET A 7 4.647 22.711 5.633 1.00 13.34 H ATOM 85 HG3 MET A 7 3.578 22.647 4.440 1.00 13.34 H ATOM 86 HE1 MET A 7 2.844 22.852 8.796 1.00 16.26 H ATOM 87 HE2 MET A 7 4.233 22.920 8.004 1.00 16.26 H ATOM 88 HE3 MET A 7 3.552 21.505 8.306 1.00 16.26 H ATOM 89 C1 MBU A 8 9.155 20.973 3.744 1.00 5.52 C ATOM 90 O1 MBU A 8 10.306 21.094 4.178 1.00 8.36 O ATOM 91 C2 MBU A 8 8.846 21.572 2.356 1.00 13.50 C ATOM 92 C3 MBU A 8 9.088 20.571 1.207 1.00 7.02 C ATOM 93 C4 MBU A 8 8.583 21.179 -0.121 1.00 8.13 C ATOM 94 C5 MBU A 8 10.535 20.175 1.134 1.00 9.79 C ATOM 95 H22 MBU A 8 9.485 22.442 2.201 1.00 5.84 H ATOM 96 H23 MBU A 8 7.790 21.840 2.342 1.00 5.84 H ATOM 97 H3 MBU A 8 8.551 19.749 1.394 1.00 8.44 H ATOM 98 H41 MBU A 8 7.641 21.434 -0.029 1.00 12.23 H ATOM 99 H42 MBU A 8 8.674 20.515 -0.838 1.00 12.23 H ATOM 100 H43 MBU A 8 9.117 21.971 -0.342 1.00 12.23 H ATOM 101 H51 MBU A 8 10.670 19.561 0.384 1.00 14.68 H ATOM 102 H52 MBU A 8 10.796 19.732 1.965 1.00 14.68 H ATOM 103 H53 MBU A 8 11.087 20.976 1.000 1.00 14.68 H ATOM 104 O1 OXA A 9 8.565 19.814 5.777 1.00 3.47 O ATOM 105 C2 OXA A 9 8.213 20.325 4.548 1.00 5.92 C ATOM 106 N3 OXA A 9 6.925 20.181 4.271 1.00 4.42 N ATOM 107 C4 OXA A 9 6.399 19.570 5.371 1.00 5.05 C ATOM 108 C5 OXA A 9 7.421 19.350 6.333 1.00 5.29 C ATOM 109 O5 OXA A 9 7.391 18.854 7.456 1.00 6.71 O ATOM 110 C6 OXA A 9 4.993 19.277 5.532 1.00 4.50 C ATOM 111 S6 OXA A 9 3.911 19.660 4.265 1.00 4.61 S ATOM 112 N1 PYR A 10 5.985 16.403 0.226 1.00 4.97 N ATOM 113 C2 PYR A 10 6.669 17.712 0.344 1.00 12.47 C ATOM 114 C3 PYR A 10 7.840 17.583 -0.656 1.00 5.92 C ATOM 115 C4 PYR A 10 7.723 16.244 -1.246 1.00 12.47 C ATOM 116 C5 PYR A 10 6.443 15.646 -0.925 1.00 5.13 C ATOM 117 H2 PYR A 10 7.039 17.806 1.275 1.00 6.07 H ATOM 118 H32 PYR A 10 7.773 18.279 -1.356 1.00 7.10 H ATOM 119 H33 PYR A 10 8.709 17.683 -0.192 1.00 7.10 H ATOM 120 H42 PYR A 10 7.823 16.309 -2.230 1.00 15.00 H ATOM 121 H43 PYR A 10 8.451 15.666 -0.901 1.00 15.00 H ATOM 122 H52 PYR A 10 6.543 14.686 -0.707 1.00 6.23 H ATOM 123 H53 PYR A 10 5.809 15.740 -1.681 1.00 6.23 H ATOM 124 O1 OXA A 11 5.284 18.916 -1.161 1.00 3.86 O ATOM 125 C2 OXA A 11 5.821 18.878 0.041 1.00 4.42 C ATOM 126 N3 OXA A 11 5.577 19.861 0.843 1.00 4.50 N ATOM 127 C4 OXA A 11 4.779 20.686 0.053 1.00 4.97 C ATOM 128 C5 OXA A 11 4.509 20.081 -1.192 1.00 6.47 C ATOM 129 O5 OXA A 11 3.869 20.463 -2.169 1.00 6.86 O ATOM 130 C6 OXA A 11 4.427 21.954 0.498 1.00 5.44 C ATOM 131 S6 OXA A 11 4.855 22.609 1.991 1.00 5.77 S HETATM 132 CU CU A 12 5.590 20.531 2.782 1.00 4.94 CU CONECT 24 23 66 CONECT 31 112 30 CONECT 50 130 51 CONECT 66 24 65 CONECT 89 90 91 105 CONECT 90 89 CONECT 91 89 92 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 CONECT 104 105 108 CONECT 105 104 106 89 CONECT 106 105 107 132 CONECT 107 106 108 110 CONECT 108 107 104 109 CONECT 109 108 CONECT 110 107 111 1 CONECT 111 110 132 CONECT 112 31 113 116 CONECT 113 112 114 125 CONECT 114 113 115 CONECT 115 114 116 CONECT 116 112 115 CONECT 124 125 128 CONECT 125 113 126 124 CONECT 126 125 127 132 CONECT 127 126 128 130 CONECT 128 127 124 129 CONECT 129 128 CONECT 130 131 50 CONECT 131 130 132 CONECT 132 106 111 126 131 CONECT 132 106 111 126 131 END