data_MOD # _chem_comp.id MOD _chem_comp.name "L-METHIONYL ADENYLATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C15 H27 N6 O7 P S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-05-30 _chem_comp.pdbx_modified_date 2011-06-04 _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 466.450 _chem_comp.one_letter_code X _chem_comp.three_letter_code MOD _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 MOD N2 N2 N 0 1 N N N 8.169 19.724 13.519 -5.950 0.386 1.794 N2 MOD 1 MOD CA CA C 0 1 N N S 9.508 20.116 13.035 -5.684 -0.420 0.594 CA MOD 2 MOD CB CB C 0 1 N N N 9.575 20.465 11.537 -6.952 -0.497 -0.259 CB MOD 3 MOD CG CG C 0 1 N N N 9.106 19.376 10.564 -8.037 -1.258 0.508 CG MOD 4 MOD SD SD S 0 1 N N N 9.291 20.024 8.903 -9.540 -1.350 -0.504 SD MOD 5 MOD CE CE C 0 1 N N N 8.701 18.615 7.931 -10.620 -2.276 0.622 CE MOD 6 MOD C9 C9 C 0 1 N N N 10.012 21.342 13.819 -4.562 0.230 -0.218 C9 MOD 7 MOD O1 O1 O 0 1 N N N 8.995 22.066 14.372 -3.349 0.197 0.536 O1 MOD 8 MOD P1 P1 P 0 1 N N S 9.370 23.387 15.204 -2.217 0.893 -0.374 P1 MOD 9 MOD O1S O1S O 0 1 N N N 8.061 23.817 15.610 -1.964 0.002 -1.691 O1S MOD 10 MOD O2S O2S O 0 1 N N N 10.285 23.053 16.275 -2.668 2.245 -0.773 O2S MOD 11 MOD "O5'" O5* O 0 1 N N N 10.013 24.451 14.234 -0.849 1.009 0.466 "O5'" MOD 12 MOD "C5'" C5* C 0 1 N N N 9.308 24.953 13.075 0.075 1.736 -0.347 "C5'" MOD 13 MOD "C4'" C4* C 0 1 N N R 10.231 25.946 12.350 1.403 1.883 0.398 "C4'" MOD 14 MOD "O4'" O4* O 0 1 N N N 10.345 27.045 13.249 2.023 0.595 0.550 "O4'" MOD 15 MOD "C3'" C3* C 0 1 N N S 11.654 25.377 12.161 2.367 2.765 -0.419 "C3'" MOD 16 MOD "O3'" O3* O 0 1 N N N 11.999 25.507 10.780 2.742 3.928 0.322 "O3'" MOD 17 MOD "C2'" C2* C 0 1 N N R 12.511 26.228 13.081 3.599 1.854 -0.660 "C2'" MOD 18 MOD "O2'" O2* O 0 1 N N N 13.836 26.377 12.626 4.814 2.591 -0.512 "O2'" MOD 19 MOD "C1'" C1* C 0 1 N N R 11.685 27.510 13.252 3.450 0.801 0.468 "C1'" MOD 20 MOD N9 N9 N 0 1 N N N 12.017 28.126 14.543 4.132 -0.445 0.110 N9 MOD 21 MOD C8 C8 C 0 1 N N N 11.825 27.665 15.817 3.867 -1.261 -0.975 C8 MOD 22 MOD N7 N7 N 0 1 N N N 12.271 28.501 16.770 4.760 -2.191 -1.130 N7 MOD 23 MOD C5 C5 C 0 1 N N N 12.788 29.578 16.087 5.747 -2.079 -0.223 C5 MOD 24 MOD C6 C6 C 0 1 N N N 13.402 30.777 16.431 6.978 -2.618 -0.102 C6 MOD 25 MOD N6 N6 N 0 1 N N N 13.610 31.095 17.716 7.486 -3.595 -0.952 N6 MOD 26 MOD N1 N1 N 0 1 N N N 13.815 31.673 15.471 7.693 -2.072 0.993 N1 MOD 27 MOD C2 C2 C 0 1 N N N 13.632 31.397 14.136 7.547 -0.709 1.187 C2 MOD 28 MOD N3 N3 N 0 1 N N N 13.041 30.241 13.704 6.354 -0.179 1.105 N3 MOD 29 MOD C4 C4 C 0 1 N N S 12.628 29.347 14.679 5.242 -1.084 0.821 C4 MOD 30 MOD HN21 1HN2 H 0 0 N N N 7.802 18.954 12.960 -6.223 1.302 1.473 HN21 MOD 31 MOD HN22 2HN2 H 0 0 N N N 8.125 19.493 14.512 -6.759 -0.018 2.241 HN22 MOD 32 MOD HA HA H 0 1 N N N 10.145 19.216 13.197 -5.384 -1.425 0.891 HA MOD 33 MOD HB1 1HB H 0 1 N N N 10.609 20.787 11.271 -6.732 -1.019 -1.190 HB1 MOD 34 MOD HB2 2HB H 0 1 N N N 9.013 21.409 11.345 -7.303 0.510 -0.481 HB2 MOD 35 MOD HG1 1HG H 0 1 N N N 8.072 19.017 10.778 -8.257 -0.736 1.439 HG1 MOD 36 MOD HG2 2HG H 0 1 N N N 9.631 18.404 10.713 -7.686 -2.266 0.730 HG2 MOD 37 MOD HE1 1HE H 0 1 N N N 7.684 18.241 8.192 -10.744 -1.716 1.549 HE1 MOD 38 MOD HE2 2HE H 0 1 N N N 8.816 19.018 6.898 -11.593 -2.422 0.153 HE2 MOD 39 MOD HE3 3HE H 0 1 N N N 9.212 17.644 8.130 -10.173 -3.245 0.839 HE3 MOD 40 MOD H91 1H9 H 0 1 N N N 10.661 21.986 13.181 -4.426 -0.317 -1.151 H91 MOD 41 MOD H92 2H9 H 0 1 N N N 10.758 21.044 14.592 -4.825 1.264 -0.438 H92 MOD 42 MOD HOS1 1HOS H 0 0 N N N 8.283 24.599 16.102 -1.673 -0.869 -1.387 HOS1 MOD 43 MOD "H5'1" 1H5* H 0 0 N N N 8.317 25.394 13.331 0.239 1.198 -1.280 "H5'1" MOD 44 MOD "H5'2" 2H5* H 0 0 N N N 8.941 24.139 12.407 -0.331 2.724 -0.563 "H5'2" MOD 45 MOD "H4'" H4* H 0 1 N N N 9.819 26.195 11.344 1.232 2.330 1.377 "H4'" MOD 46 MOD "H3'" H3* H 0 1 N N N 11.776 24.298 12.413 1.912 3.050 -1.368 "H3'" MOD 47 MOD H2 H2 H 0 1 N Y N 12.875 25.157 10.664 3.389 4.405 -0.215 H2 MOD 48 MOD H1 H1 H 0 1 N N N 12.708 25.765 14.076 3.550 1.381 -1.641 H1 MOD 49 MOD "H2'" H2* H 0 1 N N N 14.372 26.910 13.202 4.847 3.225 -1.241 "H2'" MOD 50 MOD "H1'" H1* H 0 1 N N N 11.871 28.276 12.463 3.836 1.191 1.410 "H1'" MOD 51 MOD H8 H8 H 0 1 N N N 11.350 26.699 16.056 3.011 -1.139 -1.622 H8 MOD 52 MOD HN61 1HN6 H 0 0 N N N 14.131 30.334 18.152 6.946 -3.928 -1.685 HN61 MOD 53 MOD HN62 2HN6 H 0 0 N N N 14.061 31.975 17.968 8.380 -3.943 -0.811 HN62 MOD 54 MOD HN1 HN1 H 0 1 N N N 14.803 31.873 15.624 8.249 -2.618 1.570 HN1 MOD 55 MOD H3 H3 H 0 1 N N N 13.972 32.129 13.384 8.407 -0.092 1.404 H3 MOD 56 MOD H4 H4 H 0 1 N N N 12.828 29.815 13.687 4.906 -1.595 1.723 H4 MOD 57 # 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 MOD N2 CA SING N N 1 MOD N2 HN21 SING N N 2 MOD N2 HN22 SING N N 3 MOD CA CB SING N N 4 MOD CA C9 SING N N 5 MOD CA HA SING N N 6 MOD CB CG SING N N 7 MOD CB HB1 SING N N 8 MOD CB HB2 SING N N 9 MOD CG SD SING N N 10 MOD CG HG1 SING N N 11 MOD CG HG2 SING N N 12 MOD SD CE SING N N 13 MOD CE HE1 SING N N 14 MOD CE HE2 SING N N 15 MOD CE HE3 SING N N 16 MOD C9 O1 SING N N 17 MOD C9 H91 SING N N 18 MOD C9 H92 SING N N 19 MOD O1 P1 SING N N 20 MOD P1 O1S SING N N 21 MOD P1 O2S DOUB N N 22 MOD P1 "O5'" SING N N 23 MOD O1S HOS1 SING N N 24 MOD "O5'" "C5'" SING N N 25 MOD "C5'" "C4'" SING N N 26 MOD "C5'" "H5'1" SING N N 27 MOD "C5'" "H5'2" SING N N 28 MOD "C4'" "O4'" SING N N 29 MOD "C4'" "C3'" SING N N 30 MOD "C4'" "H4'" SING N N 31 MOD "O4'" "C1'" SING N N 32 MOD "C3'" "O3'" SING N N 33 MOD "C3'" "C2'" SING N N 34 MOD "C3'" "H3'" SING N N 35 MOD "O3'" H2 SING N N 36 MOD "C2'" "O2'" SING N N 37 MOD "C2'" "C1'" SING N N 38 MOD "C2'" H1 SING N N 39 MOD "O2'" "H2'" SING N N 40 MOD "C1'" N9 SING N N 41 MOD "C1'" "H1'" SING N N 42 MOD N9 C8 SING N N 43 MOD N9 C4 SING N N 44 MOD C8 N7 DOUB N N 45 MOD C8 H8 SING N N 46 MOD N7 C5 SING N N 47 MOD C5 C6 DOUB N N 48 MOD C5 C4 SING N N 49 MOD C6 N6 SING N N 50 MOD C6 N1 SING N N 51 MOD N6 HN61 SING N N 52 MOD N6 HN62 SING N N 53 MOD N1 C2 SING N N 54 MOD N1 HN1 SING N N 55 MOD C2 N3 DOUB N N 56 MOD C2 H3 SING N N 57 MOD N3 C4 SING N N 58 MOD C4 H4 SING N N 59 # 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 MOD SMILES ACDLabs 10.04 "O=P(O)(OCC(N)CCSC)OCC3OC(N2C=NC1=C(N)NC=NC12)C(O)C3O" MOD SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](N)CO[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C(N)NC=N[C@@H]23" MOD SMILES CACTVS 3.341 "CSCC[CH](N)CO[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=NC3=C(N)NC=N[CH]23" MOD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](CO[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(NC=NC32)N)O)O)N" MOD SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(COP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(NC=NC32)N)O)O)N" MOD InChI InChI 1.03 "InChI=1S/C15H27N6O7PS/c1-30-3-2-8(16)4-26-29(24,25)27-5-9-11(22)12(23)15(28-9)21-7-20-10-13(17)18-6-19-14(10)21/h6-9,11-12,14-15,22-23H,2-5,16-17H2,1H3,(H,18,19)(H,24,25)/t8-,9+,11+,12+,14?,15+/m0/s1" MOD InChIKey InChI 1.03 GJUQRKWTINGHCW-LLTXIYJVSA-N # 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 MOD "SYSTEMATIC NAME" ACDLabs 10.04 "5'-O-[(S)-{[(2S)-2-amino-4-(methylsulfanyl)butyl]oxy}(hydroxy)phosphoryl]adenosine" MOD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanyl-butyl] hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MOD "Create component" 2003-05-30 RCSB MOD "Modify descriptor" 2011-06-04 RCSB #