data_1HE
# 
_chem_comp.id                                    1HE 
_chem_comp.name                                  "3-methylmercaptopropionate-CoA (MMPA-CoA)" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H42 N7 O17 P3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-02-05 
_chem_comp.pdbx_modified_date                    2013-05-31 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        869.689 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1HE 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4IZD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
1HE C4    C4    C 0 1 Y N N 104.975 13.010 55.349 -7.039  4.947  -0.300 C4    1HE 1  
1HE C5    C5    C 0 1 Y N N 104.006 13.700 54.740 -6.958  5.604  -1.539 C5    1HE 2  
1HE C6    C6    C 0 1 Y N N 104.309 14.680 53.897 -7.023  7.008  -1.551 C6    1HE 3  
1HE C8    C8    C 0 1 Y N N 102.987 12.145 56.068 -6.822  3.475  -1.927 C8    1HE 4  
1HE N1    N1    N 0 1 Y N N 105.571 15.064 53.658 -7.159  7.646  -0.393 N1    1HE 5  
1HE N3    N3    N 0 1 Y N N 106.260 13.345 55.167 -7.169  5.671  0.808  N3    1HE 6  
1HE NBC   NBC   N 0 1 N N N 99.456  17.300 52.580 9.258   -0.837 0.272  NBC   1HE 7  
1HE CBN   CBN   C 0 1 N N N 99.295  17.170 53.905 8.275   -1.646 0.715  CBN   1HE 8  
1HE OAF   OAF   O 0 1 N N N 99.256  18.119 54.688 8.270   -2.019 1.869  OAF   1HE 9  
1HE CAW   CAW   C 0 1 N N N 99.165  15.729 54.404 7.182   -2.088 -0.224 CAW   1HE 10 
1HE CAU   CAU   C 0 1 N N N 99.932  15.589 55.721 6.202   -2.993 0.524  CAU   1HE 11 
1HE NBD   NBD   N 0 1 N N N 99.898  14.205 56.218 5.139   -3.423 -0.389 NBD   1HE 12 
1HE CBO   CBO   C 0 1 N N N 98.874  13.716 56.931 4.156   -4.232 0.054  CBO   1HE 13 
1HE OAG   OAG   O 0 1 N N N 97.882  14.371 57.247 4.201   -4.679 1.181  OAG   1HE 14 
1HE CBT   CBT   C 0 1 N N R 99.030  12.262 57.387 3.003   -4.580 -0.850 CBT   1HE 15 
1HE OAL   OAL   O 0 1 N N N 100.403 11.867 57.328 3.304   -4.171 -2.186 OAL   1HE 16 
1HE CBY   CBY   C 0 1 N N N 98.167  11.313 56.551 1.742   -3.861 -0.368 CBY   1HE 17 
1HE CAB   CAB   C 0 1 N N N 98.488  11.483 55.064 1.334   -4.407 1.001  CAB   1HE 18 
1HE CAC   CAC   C 0 1 N N N 96.689  11.624 56.796 2.022   -2.361 -0.257 CAC   1HE 19 
1HE CAZ   CAZ   C 0 1 N N N 98.464  9.871  56.971 0.607   -4.094 -1.368 CAZ   1HE 20 
1HE OBG   OBG   O 0 1 N N N 98.252  9.733  58.378 -0.571  -3.422 -0.919 OBG   1HE 21 
1HE PCB   PCB   P 0 1 N N N 99.037  8.604  59.216 -1.962  -3.453 -1.729 PCB   1HE 22 
1HE OAP   OAP   O 0 1 N N N 98.735  8.915  60.766 -1.776  -2.704 -3.142 OAP   1HE 23 
1HE OAJ   OAJ   O 0 1 N N N 98.667  7.230  58.809 -2.365  -4.857 -1.964 OAJ   1HE 24 
1HE OBJ   OBJ   O 0 1 N N N 100.609 8.880  59.004 -3.099  -2.704 -0.870 OBJ   1HE 25 
1HE PCA   PCA   P 0 1 N N N 101.437 9.943  59.885 -4.709  -2.728 -0.886 PCA   1HE 26 
1HE OAO   OAO   O 0 1 N N N 101.736 9.241  61.303 -5.234  -4.032 -0.101 OAO   1HE 27 
1HE OAI   OAI   O 0 1 N N N 100.753 11.249 60.021 -5.189  -2.769 -2.285 OAI   1HE 28 
1HE "O5'" "O5'" O 0 1 N N N 102.858 10.041 59.136 -5.273  -1.404 -0.163 "O5'" 1HE 29 
1HE "C5'" "C5'" C 0 1 N N N 103.643 8.859  58.964 -6.663  -1.080 -0.107 "C5'" 1HE 30 
1HE "C4'" "C4'" C 0 1 N N R 104.960 9.223  58.275 -6.850  0.237  0.648  "C4'" 1HE 31 
1HE "O4'" "O4'" O 0 1 N N N 104.636 9.829  57.009 -6.340  1.340  -0.133 "O4'" 1HE 32 
1HE "C3'" "C3'" C 0 1 N N S 105.660 10.299 59.091 -8.353  0.545  0.830  "C3'" 1HE 33 
1HE "O3'" "O3'" O 0 1 N N N 107.082 10.202 58.920 -8.790  0.152  2.133  "O3'" 1HE 34 
1HE PBZ   PBZ   P 0 1 N N N 107.959 9.579  60.121 -9.949  -0.938 2.377  PBZ   1HE 35 
1HE OAM   OAM   O 0 1 N N N 107.496 8.043  60.286 -10.270 -1.036 3.951  OAM   1HE 36 
1HE OAN   OAN   O 0 1 N N N 109.478 9.544  59.581 -11.171 -0.531 1.648  OAN   1HE 37 
1HE OAH   OAH   O 0 1 N N N 107.811 10.354 61.375 -9.457  -2.374 1.840  OAH   1HE 38 
1HE "C2'" "C2'" C 0 1 N N R 105.121 11.566 58.451 -8.445  2.078  0.664  "C2'" 1HE 39 
1HE "O2'" "O2'" O 0 1 N N N 106.018 12.661 58.687 -8.941  2.682  1.860  "O2'" 1HE 40 
1HE "C1'" "C1'" C 0 1 N N R 105.222 11.141 56.998 -6.987  2.516  0.401  "C1'" 1HE 41 
1HE N9    N9    N 0 1 Y N N 104.459 12.061 56.124 -6.951  3.606  -0.576 N9    1HE 42 
1HE N7    N7    N 0 1 Y N N 102.807 13.254 55.112 -6.826  4.648  -2.490 N7    1HE 43 
1HE C2    C2    C 0 1 Y N N 106.610 14.389 54.305 -7.231  6.984  0.748  C2    1HE 44 
1HE N6    N6    N 0 1 N N N 103.282 15.287 53.308 -6.948  7.710  -2.741 N6    1HE 45 
1HE CAA   CAA   C 0 1 N N N 103.255 21.532 44.843 17.526  5.183  -0.999 CAA   1HE 46 
1HE SBK   SBK   S 0 1 N N N 102.456 22.422 46.160 16.924  4.305  0.469  SBK   1HE 47 
1HE CAQ   CAQ   C 0 1 N N N 101.833 21.030 47.173 15.425  3.480  -0.134 CAQ   1HE 48 
1HE CAR   CAR   C 0 1 N N N 101.202 21.499 48.486 14.788  2.683  1.005  CAR   1HE 49 
1HE CBM   CBM   C 0 1 N N N 100.988 20.307 49.424 13.542  1.998  0.504  CBM   1HE 50 
1HE OAE   OAE   O 0 1 N N N 100.650 19.205 48.993 13.199  2.134  -0.652 OAE   1HE 51 
1HE SBL   SBL   S 0 1 N N N 101.408 20.614 51.101 12.613  1.028  1.565  SBL   1HE 52 
1HE CAV   CAV   C 0 1 N N N 101.088 18.968 51.839 11.301  0.497  0.437  CAV   1HE 53 
1HE CAT   CAT   C 0 1 N N N 99.602  18.613 51.934 10.320  -0.408 1.185  CAT   1HE 54 
1HE H1    H1    H 0 1 N N N 102.244 11.556 56.585 -6.730  2.536  -2.452 H1    1HE 55 
1HE H2    H2    H 0 1 N N N 99.477  16.477 52.013 9.262   -0.540 -0.651 H2    1HE 56 
1HE H3    H3    H 0 1 N N N 98.104  15.489 54.567 6.653   -1.214 -0.603 H3    1HE 57 
1HE H4    H4    H 0 1 N N N 99.586  15.040 53.657 7.620   -2.638 -1.058 H4    1HE 58 
1HE H5    H5    H 0 1 N N N 100.979 15.885 55.559 6.731   -3.868 0.903  H5    1HE 59 
1HE H6    H6    H 0 1 N N N 99.476  16.250 56.473 5.764   -2.444 1.358  H6    1HE 60 
1HE H7    H7    H 0 1 N N N 100.671 13.604 56.015 5.143   -3.125 -1.312 H7    1HE 61 
1HE H8    H8    H 0 1 N N N 98.683  12.199 58.429 2.837   -5.657 -0.829 H8    1HE 62 
1HE H9    H9    H 0 1 N N N 100.698 11.614 58.195 3.464   -3.222 -2.280 H9    1HE 63 
1HE H10   H10   H 0 1 N N N 99.551  11.259 54.890 0.394   -3.951 1.310  H10   1HE 64 
1HE H11   H11   H 0 1 N N N 97.867  10.793 54.474 1.210   -5.488 0.939  H11   1HE 65 
1HE H12   H12   H 0 1 N N N 98.277  12.519 54.760 2.109   -4.172 1.731  H12   1HE 66 
1HE H13   H13   H 0 1 N N N 96.460  11.501 57.865 1.123   -1.848 0.087  H13   1HE 67 
1HE H14   H14   H 0 1 N N N 96.477  12.660 56.492 2.830   -2.194 0.456  H14   1HE 68 
1HE H15   H15   H 0 1 N N N 96.067  10.935 56.207 2.312   -1.971 -1.232 H15   1HE 69 
1HE H16   H16   H 0 1 N N N 97.795  9.186  56.430 0.897   -3.705 -2.344 H16   1HE 70 
1HE H17   H17   H 0 1 N N N 99.510  9.627  56.732 0.408   -5.163 -1.448 H17   1HE 71 
1HE H18   H18   H 0 1 N N N 98.359  8.145  61.176 -1.512  -1.777 -3.064 H18   1HE 72 
1HE H19   H19   H 0 1 N N N 101.416 9.795  62.005 -4.957  -4.073 0.825  H19   1HE 73 
1HE H20   H20   H 0 1 N N N 103.091 8.138  58.344 -7.053  -0.977 -1.120 H20   1HE 74 
1HE H21   H21   H 0 1 N N N 103.854 8.411  59.947 -7.201  -1.875 0.410  H21   1HE 75 
1HE H22   H22   H 0 1 N N N 105.600 8.336  58.160 -6.351  0.193  1.616  H22   1HE 76 
1HE H23   H23   H 0 1 N N N 105.366 10.240 60.149 -8.941  0.041  0.063  H23   1HE 77 
1HE H24   H24   H 0 1 N N N 108.209 7.468  60.033 -10.961 -1.676 4.173  H24   1HE 78 
1HE H25   H25   H 0 1 N N N 108.657 10.697 61.638 -8.658  -2.704 2.274  H25   1HE 79 
1HE H26   H26   H 0 1 N N N 104.084 11.775 58.752 -9.081  2.333  -0.184 H26   1HE 80 
1HE H27   H27   H 0 1 N N N 105.958 12.930 59.596 -9.020  3.645  1.811  H27   1HE 81 
1HE H28   H28   H 0 1 N N N 106.277 11.102 56.690 -6.510  2.823  1.332  H28   1HE 82 
1HE H29   H29   H 0 1 N N N 107.642 14.663 54.145 -7.340  7.542  1.666  H29   1HE 83 
1HE H30   H30   H 0 1 N N N 103.621 16.015 52.712 -6.849  7.234  -3.580 H30   1HE 84 
1HE H31   H31   H 0 1 N N N 102.769 14.622 52.764 -6.994  8.679  -2.737 H31   1HE 85 
1HE H32   H32   H 0 1 N N N 103.693 22.246 44.130 17.734  4.465  -1.793 H32   1HE 86 
1HE H33   H33   H 0 1 N N N 104.050 20.896 45.260 16.767  5.889  -1.337 H33   1HE 87 
1HE H34   H34   H 0 1 N N N 102.516 20.903 44.325 18.439  5.724  -0.750 H34   1HE 88 
1HE H35   H35   H 0 1 N N N 101.075 20.483 46.593 14.719  4.228  -0.494 H35   1HE 89 
1HE H36   H36   H 0 1 N N N 102.673 20.359 47.405 15.685  2.805  -0.949 H36   1HE 90 
1HE H37   H37   H 0 1 N N N 101.869 22.227 48.970 15.494  1.935  1.365  H37   1HE 91 
1HE H38   H38   H 0 1 N N N 100.233 21.974 48.274 14.527  3.359  1.820  H38   1HE 92 
1HE H39   H39   H 0 1 N N N 101.588 18.208 51.221 10.771  1.372  0.058  H39   1HE 93 
1HE H40   H40   H 0 1 N N N 101.514 18.954 52.853 11.738  -0.052 -0.397 H40   1HE 94 
1HE H41   H41   H 0 1 N N N 99.079  19.376 52.530 9.882   0.141  2.019  H41   1HE 95 
1HE H42   H42   H 0 1 N N N 99.168  18.576 50.924 10.849  -1.283 1.564  H42   1HE 96 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
1HE CAA   SBK   SING N N 1  
1HE SBK   CAQ   SING N N 2  
1HE CAQ   CAR   SING N N 3  
1HE CAR   CBM   SING N N 4  
1HE OAE   CBM   DOUB N N 5  
1HE CBM   SBL   SING N N 6  
1HE SBL   CAV   SING N N 7  
1HE CAV   CAT   SING N N 8  
1HE CAT   NBC   SING N N 9  
1HE NBC   CBN   SING N N 10 
1HE N6    C6    SING N N 11 
1HE N1    C6    DOUB Y N 12 
1HE N1    C2    SING Y N 13 
1HE C6    C5    SING Y N 14 
1HE CBN   CAW   SING N N 15 
1HE CBN   OAF   DOUB N N 16 
1HE C2    N3    DOUB Y N 17 
1HE CAW   CAU   SING N N 18 
1HE C5    N7    SING Y N 19 
1HE C5    C4    DOUB Y N 20 
1HE CAB   CBY   SING N N 21 
1HE N7    C8    DOUB Y N 22 
1HE N3    C4    SING Y N 23 
1HE C4    N9    SING Y N 24 
1HE CAU   NBD   SING N N 25 
1HE C8    N9    SING Y N 26 
1HE N9    "C1'" SING N N 27 
1HE NBD   CBO   SING N N 28 
1HE CBY   CAC   SING N N 29 
1HE CBY   CAZ   SING N N 30 
1HE CBY   CBT   SING N N 31 
1HE CBO   OAG   DOUB N N 32 
1HE CBO   CBT   SING N N 33 
1HE CAZ   OBG   SING N N 34 
1HE "C1'" "O4'" SING N N 35 
1HE "C1'" "C2'" SING N N 36 
1HE "O4'" "C4'" SING N N 37 
1HE OAL   CBT   SING N N 38 
1HE "C4'" "C5'" SING N N 39 
1HE "C4'" "C3'" SING N N 40 
1HE OBG   PCB   SING N N 41 
1HE "C2'" "O2'" SING N N 42 
1HE "C2'" "C3'" SING N N 43 
1HE OAJ   PCB   DOUB N N 44 
1HE "O3'" "C3'" SING N N 45 
1HE "O3'" PBZ   SING N N 46 
1HE "C5'" "O5'" SING N N 47 
1HE OBJ   PCB   SING N N 48 
1HE OBJ   PCA   SING N N 49 
1HE "O5'" PCA   SING N N 50 
1HE PCB   OAP   SING N N 51 
1HE OAN   PBZ   DOUB N N 52 
1HE PCA   OAI   DOUB N N 53 
1HE PCA   OAO   SING N N 54 
1HE PBZ   OAM   SING N N 55 
1HE PBZ   OAH   SING N N 56 
1HE C8    H1    SING N N 57 
1HE NBC   H2    SING N N 58 
1HE CAW   H3    SING N N 59 
1HE CAW   H4    SING N N 60 
1HE CAU   H5    SING N N 61 
1HE CAU   H6    SING N N 62 
1HE NBD   H7    SING N N 63 
1HE CBT   H8    SING N N 64 
1HE OAL   H9    SING N N 65 
1HE CAB   H10   SING N N 66 
1HE CAB   H11   SING N N 67 
1HE CAB   H12   SING N N 68 
1HE CAC   H13   SING N N 69 
1HE CAC   H14   SING N N 70 
1HE CAC   H15   SING N N 71 
1HE CAZ   H16   SING N N 72 
1HE CAZ   H17   SING N N 73 
1HE OAP   H18   SING N N 74 
1HE OAO   H19   SING N N 75 
1HE "C5'" H20   SING N N 76 
1HE "C5'" H21   SING N N 77 
1HE "C4'" H22   SING N N 78 
1HE "C3'" H23   SING N N 79 
1HE OAM   H24   SING N N 80 
1HE OAH   H25   SING N N 81 
1HE "C2'" H26   SING N N 82 
1HE "O2'" H27   SING N N 83 
1HE "C1'" H28   SING N N 84 
1HE C2    H29   SING N N 85 
1HE N6    H30   SING N N 86 
1HE N6    H31   SING N N 87 
1HE CAA   H32   SING N N 88 
1HE CAA   H33   SING N N 89 
1HE CAA   H34   SING N N 90 
1HE CAQ   H35   SING N N 91 
1HE CAQ   H36   SING N N 92 
1HE CAR   H37   SING N N 93 
1HE CAR   H38   SING N N 94 
1HE CAV   H39   SING N N 95 
1HE CAV   H40   SING N N 96 
1HE CAT   H41   SING N N 97 
1HE CAT   H42   SING N N 98 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
1HE SMILES           ACDLabs              12.01 "O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCSC" 
1HE InChI            InChI                1.03  
;InChI=1S/C25H42N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,18-,19-,20+,24-/m1/s1
;
1HE InChIKey         InChI                1.03  SIEFLYWJLBNLAM-CITAKDKDSA-N 
1HE SMILES_CANONICAL CACTVS               3.370 "CSCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" 
1HE SMILES           CACTVS               3.370 "CSCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23" 
1HE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCSC)O" 
1HE SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCSC)O" 
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
1HE "SYSTEMATIC NAME" ACDLabs              12.01 
;S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 3-(methylsulfanyl)propanethioate (non-preferred name)
;
1HE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 
"S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylsulfanylpropanethioate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1HE "Create component" 2013-02-05 RCSB 
1HE "Modify formula"   2013-02-06 RCSB 
1HE "Initial release"  2013-06-05 RCSB 
# 
