data_SRM # _chem_comp.id SRM _chem_comp.name SIROHEME _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C42 H44 Fe N4 O16" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-07-31 _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 916.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SRM _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1AOP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 SRM FE FE FE ? 0 N N N N N N 14.514 42.747 25.676 -0.152 0.067 0.268 FE SRM 1 SRM CHA CHA C 0 1 N N N N N N 15.230 39.433 25.792 2.676 1.883 0.599 CHA SRM 2 SRM CHB CHB C 0 1 N N N N N N 15.784 42.863 22.441 1.673 -2.770 0.414 CHB SRM 3 SRM CHC CHC C 0 1 N N N N N N 13.775 46.020 25.502 -2.952 -1.778 -0.235 CHC SRM 4 SRM CHD CHD C 0 1 N N N N N N 11.918 42.274 27.878 -2.031 2.870 0.569 CHD SRM 5 SRM NA "N A" N 0 1 N N N N N N 15.511 41.399 24.377 1.803 -0.363 0.273 NA SRM 6 SRM C1A C1A C 0 1 N N N N N N 15.795 40.082 24.701 2.851 0.529 0.384 C1A SRM 7 SRM C2A C2A C 0 1 N N S N N N 16.779 39.522 23.663 4.245 -0.121 0.280 C2A SRM 8 SRM CMA CMA C 0 1 N N N N N N 18.166 39.867 24.268 5.092 0.592 -0.805 CMA SRM 9 SRM CDA CDA C 0 1 N N N N N N 16.578 38.001 23.297 4.971 -0.034 1.677 CDA SRM 10 SRM CEA CEA C 0 1 N N N N N N 17.390 36.981 24.096 6.358 -0.623 1.773 CEA SRM 11 SRM O3A O3A O 0 1 N N N N N N 17.271 36.946 25.341 6.539 -1.812 1.991 O3A SRM 12 SRM O4A O4A O 0 1 N N N N N N 18.160 36.208 23.486 7.349 0.232 1.641 O4A SRM 13 SRM C3A C3A C 0 1 N N S N N N 16.385 40.344 22.448 3.862 -1.614 -0.026 C3A SRM 14 SRM CAA CAA C 0 1 N N N N N N 17.463 40.519 21.440 4.202 -2.265 -1.402 CAA SRM 15 SRM CBA CBA C 0 1 N N N N N N 16.950 40.660 20.014 5.518 -3.048 -1.431 CBA SRM 16 SRM CCA CCA C 0 1 N N N N N N 18.068 40.941 19.018 5.909 -3.573 -2.785 CCA SRM 17 SRM O1A O1A O 0 1 N N N N N N 18.412 40.045 18.210 5.493 -4.626 -3.241 O1A SRM 18 SRM O2A O2A O 0 1 N N N N N N 18.599 42.072 19.026 6.743 -2.788 -3.430 O2A SRM 19 SRM C4A C4A C 0 1 N N N N N N 15.936 41.652 23.100 2.362 -1.603 0.254 C4A SRM 20 SRM NB "N B" N 0 1 N N N N N N 14.803 44.185 24.215 -0.531 -1.889 0.115 NB SRM 21 SRM C1B C1B C 0 1 N N N N N N 15.281 44.046 22.943 0.321 -2.945 0.329 C1B SRM 22 SRM C2B C2B C 0 1 N N S N N N 15.426 45.411 22.264 -0.403 -4.290 0.502 C2B SRM 23 SRM CMB CMB C 0 1 N N N N N N 16.729 45.479 21.353 0.400 -5.508 -0.021 CMB SRM 24 SRM CDB CDB C 0 1 N N N N N N 14.144 45.671 21.502 -0.809 -4.532 2.004 CDB SRM 25 SRM CEB CEB C 0 1 N N N N N N 14.115 46.826 20.521 0.311 -4.529 3.013 CEB SRM 26 SRM O3B O3B O 0 1 N N N N N N 13.651 46.607 19.386 0.875 -5.561 3.342 O3B SRM 27 SRM O4B O4B O 0 1 N N N N N N 14.539 47.944 20.880 0.617 -3.353 3.512 O4B SRM 28 SRM C3B C3B C 0 1 N N R N N N 15.441 46.328 23.497 -1.691 -3.963 -0.332 C3B SRM 29 SRM CAB CAB C 0 1 N N N N N N 16.870 46.416 24.053 -1.781 -4.294 -1.854 CAB SRM 30 SRM CBB CBB C 0 1 N N N N N N 16.912 47.379 25.235 -2.807 -5.361 -2.249 CBB SRM 31 SRM CCB CCB C 0 1 N N N N N N 18.306 47.498 25.850 -2.409 -6.780 -1.944 CCB SRM 32 SRM O1B O1B O 0 1 N N N N N N 19.164 48.199 25.273 -2.699 -7.348 -0.903 O1B SRM 33 SRM O2B O2B O 0 1 N N N N N N 18.544 46.884 26.915 -1.719 -7.348 -2.907 O2B SRM 34 SRM C4B C4B C 0 1 N N N N N N 14.560 45.528 24.470 -1.754 -2.451 -0.141 C4B SRM 35 SRM NC "N C" N -1 1 N N S N N N 13.054 43.955 26.582 -2.111 0.481 0.198 NC SRM 36 SRM C1C C1C C 0 1 N N N N N N 13.036 45.307 26.449 -3.143 -0.385 -0.062 C1C SRM 37 SRM C2C C2C C 0 1 N N N N N N 11.816 45.744 27.084 -4.358 0.283 -0.123 C2C SRM 38 SRM CDC CDC C 0 1 N N N N N N 11.334 47.183 27.036 -5.711 -0.317 -0.387 CDC SRM 39 SRM CEC CEC C 0 1 N N N N N N 12.059 48.152 27.951 -6.363 -0.809 0.876 CEC SRM 40 SRM O3C O3C O 0 1 N N N N N N 12.894 47.706 28.774 -6.280 -1.958 1.267 O3C SRM 41 SRM O4C O4C O 0 1 N N N N N N 11.809 49.373 27.850 -7.027 0.128 1.509 O4C SRM 42 SRM C3C C3C C 0 1 N N N N N N 11.208 44.682 27.703 -4.090 1.600 0.117 C3C SRM 43 SRM CAC CAC C 0 1 N N N N N N 9.841 44.674 28.352 -5.099 2.721 0.146 CAC SRM 44 SRM CBC CBC C 0 1 N N N N N N 9.774 45.281 29.754 -5.271 3.432 -1.194 CBC SRM 45 SRM CCC CCC C 0 1 N N N N N N 10.135 44.287 30.850 -6.103 4.681 -1.109 CCC SRM 46 SRM O1C O1C O 0 1 N N N N N N 11.322 43.942 30.993 -7.305 4.710 -1.321 O1C SRM 47 SRM O2C O2C O 0 1 N N N N N N 9.226 43.861 31.584 -5.400 5.741 -0.781 O2C SRM 48 SRM C4C C4C C 0 1 N N N N N N 12.047 43.566 27.396 -2.723 1.705 0.312 C4C SRM 49 SRM ND "N D" N -1 1 Y N N N N N 13.796 41.145 26.795 0.233 2.013 0.516 ND SRM 50 SRM C1D C1D C 0 1 Y N N N N N 12.725 41.161 27.640 -0.666 3.037 0.689 C1D SRM 51 SRM C2D C2D C 0 1 Y N N N N N 12.554 39.848 28.230 -0.020 4.220 1.003 C2D SRM 52 SRM CAD CAD C 0 1 N N N N N N 11.475 39.444 29.231 -0.669 5.556 1.269 CAD SRM 53 SRM CBD CBD C 0 1 N N N N N N 12.013 39.702 30.632 -0.904 6.390 0.012 CBD SRM 54 SRM CCD CCD C 0 1 N N N N N N 11.093 39.230 31.742 -1.681 7.652 0.265 CCD SRM 55 SRM O1D O1D O 0 1 N N N N N N 11.005 39.937 32.770 -2.893 7.738 0.142 O1D SRM 56 SRM O2D O2D O 0 1 N N N N N N 10.463 38.157 31.612 -0.918 8.656 0.633 O2D SRM 57 SRM C3D C3D C 0 1 Y N N N N N 13.516 39.060 27.614 1.321 3.950 1.012 C3D SRM 58 SRM CDD CDD C 0 1 N N N N N N 13.743 37.558 27.792 2.410 4.949 1.298 CDD SRM 59 SRM CED CED C 0 1 N N N N N N 14.514 37.182 29.044 2.759 5.767 0.086 CED SRM 60 SRM O3D O3D O 0 1 N N N N N N 15.235 38.030 29.604 3.178 5.275 -0.946 O3D SRM 61 SRM O4D O4D O 0 1 N N N N N N 14.410 36.022 29.482 2.571 7.056 0.249 O4D SRM 62 SRM C4D C4D C 0 1 Y N N N N N 14.312 39.874 26.738 1.456 2.602 0.698 C4D SRM 63 SRM HHA HHA H 0 1 N N N N N N 15.560 38.414 25.928 3.458 2.399 0.701 HHA SRM 64 SRM HHB HHB H 0 1 N N N N N N 16.098 42.883 21.408 2.195 -3.518 0.654 HHB SRM 65 SRM HHC HHC H 0 1 N N N N N N 13.729 47.096 25.584 -3.713 -2.301 -0.432 HHC SRM 66 SRM HHD HHD H 0 1 N N N N N N 11.074 42.104 28.530 -2.555 3.652 0.663 HHD SRM 67 SRM HMA1 HMA1 H 0 0 N N N N N N 18.959 39.506 23.597 5.903 0.080 -0.987 HMA1 SRM 68 SRM HMA2 HMA2 H 0 0 N N N N N N 18.253 40.957 24.386 5.345 1.483 -0.493 HMA2 SRM 69 SRM HMA3 HMA3 H 0 0 N N N N N N 18.268 39.382 25.250 4.570 0.682 -1.625 HMA3 SRM 70 SRM HDA1 HDA1 H 0 0 N N N N N N 15.514 37.763 23.440 4.416 -0.475 2.345 HDA1 SRM 71 SRM HDA2 HDA2 H 0 0 N N N N N N 16.842 37.877 22.236 5.035 0.904 1.935 HDA2 SRM 72 SRM H4A H4A H 0 1 N N N N N N 18.597 35.639 24.109 8.137 -0.150 1.702 H4A SRM 73 SRM HAA1 HAA1 H 0 0 N N N N N N 18.033 41.424 21.695 4.228 -1.578 -2.100 HAA1 SRM 74 SRM HAA2 HAA2 H 0 0 N N N N N N 18.126 39.643 21.485 3.482 -2.887 -1.647 HAA2 SRM 75 SRM HBA1 HBA1 H 0 0 N N N N N N 16.447 39.725 19.726 5.445 -3.809 -0.815 HBA1 SRM 76 SRM HBA2 HBA2 H 0 0 N N N N N N 16.229 41.490 19.979 6.241 -2.471 -1.100 HBA2 SRM 77 SRM H2A H2A H 0 1 N N N N N N 19.265 42.115 18.349 6.961 -3.111 -4.216 H2A SRM 78 SRM HMB1 HMB1 H 0 0 N N N N N N 16.798 46.472 20.884 -0.190 -6.283 -0.102 HMB1 SRM 79 SRM HMB2 HMB2 H 0 0 N N N N N N 17.620 45.305 21.974 1.122 -5.722 0.600 HMB2 SRM 80 SRM HMB3 HMB3 H 0 0 N N N N N N 16.670 44.708 20.571 0.791 -5.303 -0.890 HMB3 SRM 81 SRM HDB1 HDB1 H 0 0 N N N N N N 13.910 44.757 20.937 -1.268 -5.390 2.072 HDB1 SRM 82 SRM HDB2 HDB2 H 0 0 N N N N N N 13.354 45.855 22.245 -1.444 -3.846 2.278 HDB2 SRM 83 SRM H4B H4B H 0 1 N N N N N N 14.447 48.563 20.165 1.273 -3.393 4.093 H4B SRM 84 SRM HAB1 HAB1 H 0 0 N N N N N N 17.194 45.418 24.384 -0.904 -4.574 -2.184 HAB1 SRM 85 SRM HAB2 HAB2 H 0 0 N N N N N N 17.546 46.778 23.264 -2.009 -3.470 -2.343 HAB2 SRM 86 SRM HBB1 HBB1 H 0 0 N N N N N N 16.594 48.374 24.890 -2.976 -5.289 -3.212 HBB1 SRM 87 SRM HBB2 HBB2 H 0 0 N N N N N N 16.216 47.019 26.007 -3.656 -5.173 -1.791 HBB2 SRM 88 SRM H2B H2B H 0 1 N N N N N N 19.442 47.045 27.180 -1.497 -8.175 -2.712 H2B SRM 89 SRM HCD1 HCD1 H 0 0 N N N N N N 11.449 47.543 26.003 -5.615 -1.066 -1.017 HCD1 SRM 90 SRM HCD2 HCD2 H 0 0 N N N N N N 10.269 47.192 27.311 -6.290 0.352 -0.817 HCD2 SRM 91 SRM H4C H4C H 0 1 N N N N N N 12.337 49.858 28.473 -7.401 -0.175 2.243 H4C SRM 92 SRM HAC1 HAC1 H 0 0 N N N N N N 9.155 45.240 27.705 -4.835 3.383 0.822 HAC1 SRM 93 SRM HAC2 HAC2 H 0 0 N N N N N N 9.504 43.629 28.419 -5.972 2.374 0.431 HAC2 SRM 94 SRM HBC1 HBC1 H 0 0 N N N N N N 10.475 46.127 29.804 -5.696 2.814 -1.832 HBC1 SRM 95 SRM HBC2 HBC2 H 0 0 N N N N N N 8.750 45.642 29.931 -4.382 3.665 -1.550 HBC2 SRM 96 SRM H2C H2C H 0 1 N N N N N N 9.591 43.265 32.227 -5.895 6.465 -0.734 H2C SRM 97 SRM HAD1 HAD1 H 0 0 N N N N N N 10.567 40.043 29.064 -0.120 6.077 1.893 HAD1 SRM 98 SRM HAD2 HAD2 H 0 0 N N N N N N 11.237 38.377 29.113 -1.530 5.419 1.720 HAD2 SRM 99 SRM HBD1 HBD1 H 0 0 N N N N N N 12.976 39.180 30.735 -1.395 5.845 -0.646 HBD1 SRM 100 SRM HBD2 HBD2 H 0 0 N N N N N N 12.169 40.785 30.749 -0.034 6.625 -0.385 HBD2 SRM 101 SRM H2D H2D H 0 1 N N N N N N 9.943 37.998 32.391 -1.381 9.387 0.778 H2D SRM 102 SRM HDD1 HDD1 H 0 0 N N N N N N 12.761 37.064 27.832 3.213 4.475 1.610 HDD1 SRM 103 SRM HDD2 HDD2 H 0 0 N N N N N N 14.303 37.189 26.920 2.124 5.542 2.029 HDD2 SRM 104 SRM H4D H4D H 0 1 N N N N N N 14.946 35.928 30.261 2.781 7.511 -0.471 H4D SRM 105 SRM H1 H1 H 0 1 N N N N N N 15.514 39.873 21.969 4.224 -2.205 0.686 H1 SRM 106 SRM H2 H2 H 0 1 N N N N N N 15.020 47.321 23.279 -2.489 -4.347 0.120 H2 SRM 107 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag SRM FE NA SING N N 1 Y N SRM FE NB SING N N 2 Y N SRM FE NC SING N N 3 Y N SRM FE ND SING N N 4 Y N SRM CHA C1A DOUB N N 5 N N SRM CHA C4D SING N N 6 N N SRM CHA HHA SING N N 7 N N SRM CHB C4A SING N N 8 N N SRM CHB C1B DOUB N N 9 N N SRM CHB HHB SING N N 10 N N SRM CHC C4B SING N N 11 N N SRM CHC C1C DOUB N N 12 N N SRM CHC HHC SING N N 13 N N SRM CHD C4C DOUB N N 14 N N SRM CHD C1D SING N N 15 N N SRM CHD HHD SING N N 16 N N SRM NA C1A SING N N 17 N N SRM NA C4A DOUB N N 18 N N SRM C1A C2A SING N N 19 N N SRM C2A CMA SING N N 20 N N SRM C2A CDA SING N N 21 N N SRM C2A C3A SING N N 22 N N SRM CMA HMA1 SING N N 23 N N SRM CMA HMA2 SING N N 24 N N SRM CMA HMA3 SING N N 25 N N SRM CDA CEA SING N N 26 N N SRM CDA HDA1 SING N N 27 N N SRM CDA HDA2 SING N N 28 N N SRM CEA O3A DOUB N N 29 N N SRM CEA O4A SING N N 30 N N SRM O4A H4A SING N N 31 N N SRM C3A CAA SING N N 32 N N SRM C3A C4A SING N N 33 N N SRM CAA CBA SING N N 34 N N SRM CAA HAA1 SING N N 35 N N SRM CAA HAA2 SING N N 36 N N SRM CBA CCA SING N N 37 N N SRM CBA HBA1 SING N N 38 N N SRM CBA HBA2 SING N N 39 N N SRM CCA O1A DOUB N N 40 N N SRM CCA O2A SING N N 41 N N SRM O2A H2A SING N N 42 N N SRM NB C1B SING N N 43 N N SRM NB C4B DOUB N N 44 N N SRM C1B C2B SING N N 45 N N SRM C2B CMB SING N N 46 N N SRM C2B CDB SING N N 47 N N SRM C2B C3B SING N N 48 N N SRM CMB HMB1 SING N N 49 N N SRM CMB HMB2 SING N N 50 N N SRM CMB HMB3 SING N N 51 N N SRM CDB CEB SING N N 52 N N SRM CDB HDB1 SING N N 53 N N SRM CDB HDB2 SING N N 54 N N SRM CEB O3B DOUB N N 55 N N SRM CEB O4B SING N N 56 N N SRM O4B H4B SING N N 57 N N SRM C3B CAB SING N N 58 N N SRM C3B C4B SING N N 59 N N SRM CAB CBB SING N N 60 N N SRM CAB HAB1 SING N N 61 N N SRM CAB HAB2 SING N N 62 N N SRM CBB CCB SING N N 63 N N SRM CBB HBB1 SING N N 64 N N SRM CBB HBB2 SING N N 65 N N SRM CCB O1B DOUB N N 66 N N SRM CCB O2B SING N N 67 N N SRM O2B H2B SING N N 68 N N SRM NC C1C SING N N 69 N N SRM NC C4C SING N N 70 N N SRM C1C C2C SING N N 71 N N SRM C2C CDC SING N N 72 N N SRM C2C C3C DOUB N N 73 N N SRM CDC CEC SING N N 74 N N SRM CDC HCD1 SING N N 75 N N SRM CDC HCD2 SING N N 76 N N SRM CEC O3C DOUB N N 77 N N SRM CEC O4C SING N N 78 N N SRM O4C H4C SING N N 79 N N SRM C3C CAC SING N N 80 N N SRM C3C C4C SING N N 81 N N SRM CAC CBC SING N N 82 N N SRM CAC HAC1 SING N N 83 N N SRM CAC HAC2 SING N N 84 N N SRM CBC CCC SING N N 85 N N SRM CBC HBC1 SING N N 86 N N SRM CBC HBC2 SING N N 87 N N SRM CCC O1C DOUB N N 88 N N SRM CCC O2C SING N N 89 N N SRM O2C H2C SING N N 90 N N SRM ND C1D SING Y N 91 N N SRM ND C4D SING Y N 92 N N SRM C1D C2D DOUB Y N 93 N N SRM C2D CAD SING N N 94 N N SRM C2D C3D SING Y N 95 N N SRM CAD CBD SING N N 96 N N SRM CAD HAD1 SING N N 97 N N SRM CAD HAD2 SING N N 98 N N SRM CBD CCD SING N N 99 N N SRM CBD HBD1 SING N N 100 N N SRM CBD HBD2 SING N N 101 N N SRM CCD O1D DOUB N N 102 N N SRM CCD O2D SING N N 103 N N SRM O2D H2D SING N N 104 N N SRM C3D CDD SING N N 105 N N SRM C3D C4D DOUB Y N 106 N N SRM CDD CED SING N N 107 N N SRM CDD HDD1 SING N N 108 N N SRM CDD HDD2 SING N N 109 N N SRM CED O3D DOUB N N 110 N N SRM CED O4D SING N N 111 N N SRM O4D H4D SING N N 112 N N SRM C3A H1 SING N N 113 N N SRM C3B H2 SING N N 114 N N # 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 SRM SMILES ACDLabs 10.04 "O=C(O)CCC=6C7=Cc1c(c(c2n1[Fe]84N5C(=CC3=C(CCC(=O)O)C(C(=C2)N34)(C)CC(=O)O)C(C(=C5C=C(C=6CC(=O)O)N78)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O" SRM InChI InChI 1.06 "InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23?,24-,41+,42+;/m1./s1" SRM InChIKey InChI 1.06 DLKSSIHHLYNIKN-MWBYXLBFSA-L SRM SMILES_CANONICAL CACTVS 3.385 "C[C@]1(CC(O)=O)[C@@H](CCC(O)=O)C2=NC1=CC3=NC(=Cc4n5[Fe][N@@]6C(=C2)C(=C(CCC(O)=O)C6=Cc5c(CCC(O)=O)c4CC(O)=O)CC(O)=O)[C@@](C)(CC(O)=O)[C@@H]3CCC(O)=O" SRM SMILES CACTVS 3.385 "C[C]1(CC(O)=O)[CH](CCC(O)=O)C2=NC1=CC3=NC(=Cc4n5[Fe][N]6C(=C2)C(=C(CCC(O)=O)C6=Cc5c(CCC(O)=O)c4CC(O)=O)CC(O)=O)[C](C)(CC(O)=O)[CH]3CCC(O)=O" SRM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@]1(C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36N7C(=C5)C(=C(C7=CC8=[N]6C(=C2)[C@@](C8CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O" SRM SMILES "OpenEye OEToolkits" 2.0.7 "CC1(C(C2=[N]3C1=Cc4c(c(c5n4[Fe]36N7C(=C5)C(=C(C7=CC8=[N]6C(=C2)C(C8CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O" # _pdbx_chem_comp_identifier.comp_id SRM _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program ACDLabs _pdbx_chem_comp_identifier.program_version 10.04 _pdbx_chem_comp_identifier.identifier "{3,3',3'',3'''-[(8S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,13,22,24-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}iron" # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.position _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 1 SRM CYS None Heme/heme-like "Amino-acid side chain" "Any position" CHA SG ? ? 2 SRM CYS None "Metal coordination" "Amino-acid side chain" "Any position" FE SG ? ? # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance _pdbx_chem_comp_atom_coordination.representative_entry_id 1 SRM FE 6 octahedron octahedral OCT FindGeo 3B0G 1 SRM FE 6 octahedral octahedral OCT MetalCoord 3B0G 2 SRM FE 5 "square pyramid" "square pyramidal" SPY FindGeo 7NPA 2 SRM FE 5 square-pyramid "square pyramidal" SQP MetalCoord 3MM5 # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 SRM FE "@OCT{Fe,N,N,N,N,O,S}" MetalCoord 3B0G 2 1 SRM FE "@OCT{Fe,N,N,N,N,N,S}" MetalCoord 3VKT 3 1 SRM FE "@OCT{Fe,Cl,N,S,N,N,N}" MetalCoord 3VLX 4 1 SRM FE "@OCT{Fe,N,N,N,N,S,S}" MetalCoord 3VLY 5 1 SRM FE "@OCT{Fe,C,N,S,N,N,N}" MetalCoord 3MM7 6 2 SRM FE "@SQP{Fe,N,N,N,N,S}" MetalCoord 3MM5 # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SRM "Create component" 1999-07-08 RCSB SRM "Modify descriptor" 2011-06-04 RCSB SRM "Modify value order" 2023-11-29 PDBE SRM "Modify formula" 2023-11-29 PDBE SRM "Modify PCM" 2024-09-27 PDBE SRM "Other modification" 2026-07-17 RCSB SRM "Other modification" 2026-07-31 RCSB #