data_FDE # _chem_comp.id FDE _chem_comp.name "FE(III) DEUTEROPORPHYRIN IX" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H28 Fe N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2005-09-13 _chem_comp.pdbx_modified_date 2026-09-16 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 564.413 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FDE _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 2AT4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_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 FDE CHA CHA C 0 1 N N N N N N 11.568 22.937 34.958 -1.708 1.026 0.013 CHA FDE 1 FDE C1A C1A C 0 1 N N N N N N 10.255 22.605 35.117 -0.621 1.838 -0.343 C1A FDE 2 FDE C2A C2A C 0 1 N N N N N N 9.161 23.460 34.777 -0.646 3.186 -0.652 C2A FDE 3 FDE CAA CAA C 0 1 N N N N N N 9.244 24.876 34.214 -1.863 4.077 -0.666 CAA FDE 4 FDE CBA CBA C 0 1 N N N N N N 8.791 25.896 35.255 -2.193 4.695 0.690 CBA FDE 5 FDE CGA CGA C 0 1 N N N N N N 8.894 27.327 34.808 -3.411 5.615 0.688 CGA FDE 6 FDE O1A O1A O -1 1 N N N N N N 9.643 27.676 33.870 -3.216 6.844 0.585 O1A FDE 7 FDE O2A O2A O 0 1 N N N N N N 8.156 28.137 35.368 -4.540 5.091 0.788 O2A FDE 8 FDE C3A C3A C 0 1 N N N N N N 8.072 22.773 35.034 0.637 3.562 -0.930 C3A FDE 9 FDE CMA CMA C 0 1 N N N N N N 6.656 23.245 34.819 1.083 4.949 -1.318 CMA FDE 10 FDE C4A C4A C 0 1 N N N N N N 8.456 21.489 35.560 1.428 2.447 -0.799 C4A FDE 11 FDE NA "N A" N 0 1 N N N N N N 9.818 21.399 35.598 0.655 1.381 -0.436 NA FDE 12 FDE CHB CHB C 0 1 N N N N N N 7.607 20.486 35.949 2.812 2.346 -0.992 CHB FDE 13 FDE C1B C1B C 0 1 Y N N N N N 7.982 19.365 36.689 3.645 1.198 -0.855 C1B FDE 14 FDE C2B C2B C 0 1 Y N N N N N 7.076 18.390 37.265 5.010 1.202 -1.068 C2B FDE 15 FDE C3B C3B C 0 1 Y N N N N N 7.804 17.519 37.957 5.445 -0.068 -0.839 C3B FDE 16 FDE CME CME C 0 1 N N N N N N 7.189 16.354 38.757 6.884 -0.487 -0.966 CME FDE 17 FDE C4B C4B C 0 1 Y N N N N N 9.191 17.902 37.830 4.344 -0.830 -0.494 C4B FDE 18 FDE NB "N B" N -1 1 Y N N N N N 9.273 19.038 37.047 3.224 -0.045 -0.503 NB FDE 19 FDE CHC CHC C 0 1 N N N N N N 10.288 17.278 38.390 4.320 -2.186 -0.178 CHC FDE 20 FDE C1C C1C C 0 1 N N N N N N 11.619 17.563 38.124 3.178 -2.962 0.176 C1C FDE 21 FDE C2C C2C C 0 1 N N N N N N 12.806 16.843 38.559 3.221 -4.307 0.479 C2C FDE 22 FDE C3C C3C C 0 1 N N N N N N 13.860 17.410 38.074 1.944 -4.682 0.762 C3C FDE 23 FDE CMF CMF C 0 1 N N N N N N 15.257 16.888 38.327 1.565 -6.088 1.143 CMF FDE 24 FDE C4C C4C C 0 1 N N N N N N 13.436 18.509 37.284 1.135 -3.564 0.628 C4C FDE 25 FDE NC "N C" N 0 1 N N N N N N 12.061 18.598 37.343 1.899 -2.495 0.263 NC FDE 26 FDE CHD CHD C 0 1 N N N N N N 14.250 19.350 36.646 -0.245 -3.498 0.822 CHD FDE 27 FDE C1D C1D C 0 1 N N N N N N 13.881 20.480 36.027 -1.106 -2.394 0.708 C1D FDE 28 FDE C2D C2D C 0 1 N N N N N N 14.818 21.398 35.461 -2.464 -2.353 0.921 C2D FDE 29 FDE CMD CMD C 0 1 N N N N N N 16.340 21.279 35.419 -3.362 -3.497 1.322 CMD FDE 30 FDE C3D C3D C 0 1 N N N N N N 14.003 22.502 34.941 -2.878 -1.072 0.691 C3D FDE 31 FDE CAD CAD C 0 1 N N N N N N 14.516 23.740 34.248 -4.291 -0.555 0.793 CAD FDE 32 FDE CBD CBD C 0 1 N N N N N N 14.122 23.678 32.776 -5.069 -0.605 -0.519 CBD FDE 33 FDE CGD CGD C 0 1 N N N N N N 14.610 24.836 31.937 -6.489 -0.053 -0.436 CGD FDE 34 FDE O1D O1D O -1 1 N N N N N N 15.629 24.672 31.193 -7.403 -0.836 -0.105 O1D FDE 35 FDE O2D O2D O 0 1 N N N N N N 13.974 25.924 31.958 -6.664 1.155 -0.704 O2D FDE 36 FDE C4D C4D C 0 1 N N N N N N 12.638 22.139 35.231 -1.759 -0.338 0.339 C4D FDE 37 FDE ND "N D" N -1 1 N N R N N N 12.585 20.916 35.876 -0.668 -1.150 0.351 ND FDE 38 FDE FE FE FE ? 0 N N N N N N 10.907 19.997 36.498 1.269 -0.569 -0.093 FE FDE 39 FDE HHA HHA H 0 1 N N N N N N 11.780 23.926 34.580 -2.542 1.471 0.036 HHA FDE 40 FDE HAA1 HAA1 H 0 0 N N N N N N 10.284 25.090 33.927 -2.641 3.562 -0.973 HAA1 FDE 41 FDE HAA2 HAA2 H 0 0 N N N N N N 8.596 24.951 33.328 -1.739 4.800 -1.319 HAA2 FDE 42 FDE HBA1 HBA1 H 0 0 N N N N N N 7.740 25.689 35.505 -1.413 5.209 1.002 HBA1 FDE 43 FDE HBA2 HBA2 H 0 0 N N N N N N 9.414 25.771 36.153 -2.349 3.971 1.339 HBA2 FDE 44 FDE H1A H1A H 0 1 N N N N N N 9.530 28.604 33.702 -2.990 -7.451 0.749 H1A FDE 45 FDE HMA1 HMA1 H 0 0 N N N N N N 5.955 22.454 35.125 2.024 5.066 -1.115 HMA1 FDE 46 FDE HMA2 HMA2 H 0 0 N N N N N N 6.475 24.148 35.421 0.576 5.612 -0.823 HMA2 FDE 47 FDE HMA3 HMA3 H 0 0 N N N N N N 6.505 23.478 33.755 0.942 5.081 -2.270 HMA3 FDE 48 FDE HHB HHB H 0 1 N N N N N N 6.570 20.570 35.661 3.283 3.125 -1.253 HHB FDE 49 FDE H2B H2B H 0 1 N N N N N N 6.002 18.374 37.152 5.555 1.940 -1.322 H2B FDE 50 FDE HME1 HME1 H 0 0 N N N N N N 7.121 15.463 38.115 7.102 -1.121 -0.264 HME1 FDE 51 FDE HME2 HME2 H 0 0 N N N N N N 7.824 16.132 39.627 7.458 0.292 -0.886 HME2 FDE 52 FDE HME3 HME3 H 0 0 N N N N N N 6.183 16.636 39.100 7.025 -0.903 -1.832 HME3 FDE 53 FDE HHC HHC H 0 1 N N N N N N 10.091 16.492 39.104 5.139 -2.663 -0.192 HHC FDE 54 FDE H2C H2C H 0 1 N N N N N N 12.806 15.967 39.191 3.985 -4.874 0.493 H2C FDE 55 FDE HMF1 HMF1 H 0 0 N N N N N N 15.988 17.531 37.815 0.881 -6.066 1.831 HMF1 FDE 56 FDE HMF2 HMF2 H 0 0 N N N N N N 15.460 16.892 39.408 2.347 -6.555 1.480 HMF2 FDE 57 FDE HMF3 HMF3 H 0 0 N N N N N N 15.340 15.861 37.942 1.223 -6.554 0.363 HMF3 FDE 58 FDE HHD HHD H 0 1 N N N N N N 15.300 19.098 36.626 -0.650 -4.320 1.057 HHD FDE 59 FDE HMD1 HMD1 H 0 0 N N N N N N 16.763 22.158 34.910 -3.972 -3.210 2.020 HMD1 FDE 60 FDE HMD2 HMD2 H 0 0 N N N N N N 16.732 21.225 36.445 -2.835 -4.238 1.659 HMD2 FDE 61 FDE HMD3 HMD3 H 0 0 N N N N N N 16.621 20.368 34.871 -3.873 -3.793 0.551 HMD3 FDE 62 FDE HAD1 HAD1 H 0 0 N N N N N N 14.073 24.634 34.712 -4.277 0.373 1.112 HAD1 FDE 63 FDE HAD2 HAD2 H 0 0 N N N N N N 15.612 23.786 34.336 -4.786 -1.065 1.471 HAD2 FDE 64 FDE HBD1 HBD1 H 0 0 N N N N N N 14.534 22.751 32.351 -5.113 -1.540 -0.826 HBD1 FDE 65 FDE HBD2 HBD2 H 0 0 N N N N N N 13.024 23.652 32.717 -4.573 -0.094 -1.200 HBD2 FDE 66 FDE H1D H1D H 0 1 N N N N N N 15.795 25.468 30.702 -7.845 -0.839 -0.649 H1D FDE 67 # 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 FDE CHA C1A SING N N 1 N N FDE CHA C4D DOUB N N 2 N N FDE CHA HHA SING N N 3 N N FDE C1A C2A SING N N 4 N N FDE C1A NA DOUB N N 5 N N FDE C2A CAA SING N N 6 N N FDE C2A C3A DOUB N N 7 N N FDE CAA CBA SING N N 8 N N FDE CAA HAA1 SING N N 9 N N FDE CAA HAA2 SING N N 10 N N FDE CBA CGA SING N N 11 N N FDE CBA HBA1 SING N N 12 N N FDE CBA HBA2 SING N N 13 N N FDE CGA O1A SING N N 14 N N FDE CGA O2A DOUB N N 15 N N FDE O1A H1A SING N N 16 N N FDE C3A CMA SING N N 17 N N FDE C3A C4A SING N N 18 N N FDE CMA HMA1 SING N N 19 N N FDE CMA HMA2 SING N N 20 N N FDE CMA HMA3 SING N N 21 N N FDE C4A NA SING N N 22 N N FDE C4A CHB DOUB N N 23 N N FDE NA FE SING N N 24 Y N FDE CHB C1B SING N N 25 N N FDE CHB HHB SING N N 26 N N FDE C1B C2B DOUB Y N 27 N N FDE C1B NB SING Y N 28 N N FDE C2B C3B SING Y N 29 N N FDE C2B H2B SING N N 30 N N FDE C3B CME SING N N 31 N N FDE C3B C4B DOUB Y N 32 N N FDE CME HME1 SING N N 33 N N FDE CME HME2 SING N N 34 N N FDE CME HME3 SING N N 35 N N FDE C4B NB SING Y N 36 N N FDE C4B CHC SING N N 37 N N FDE NB FE SING N N 38 Y N FDE CHC C1C DOUB N N 39 N N FDE CHC HHC SING N N 40 N N FDE C1C C2C SING N N 41 N N FDE C1C NC SING N N 42 N N FDE C2C C3C DOUB N N 43 N N FDE C2C H2C SING N N 44 N N FDE C3C CMF SING N N 45 N N FDE C3C C4C SING N N 46 N N FDE CMF HMF1 SING N N 47 N N FDE CMF HMF2 SING N N 48 N N FDE CMF HMF3 SING N N 49 N N FDE C4C NC DOUB N N 50 N N FDE C4C CHD SING N N 51 N N FDE NC FE SING N N 52 Y N FDE CHD C1D DOUB N N 53 N N FDE CHD HHD SING N N 54 N N FDE C1D C2D SING N N 55 N N FDE C1D ND SING N N 56 N N FDE C2D CMD SING N N 57 N N FDE C2D C3D DOUB N N 58 N N FDE CMD HMD1 SING N N 59 N N FDE CMD HMD2 SING N N 60 N N FDE CMD HMD3 SING N N 61 N N FDE C3D CAD SING N N 62 N N FDE C3D C4D SING N N 63 N N FDE CAD CBD SING N N 64 N N FDE CAD HAD1 SING N N 65 N N FDE CAD HAD2 SING N N 66 N N FDE CBD CGD SING N N 67 N N FDE CBD HBD1 SING N N 68 N N FDE CBD HBD2 SING N N 69 N N FDE CGD O1D SING N N 70 N N FDE CGD O2D DOUB N N 71 N N FDE O1D H1D SING N N 72 N N FDE C4D ND SING N N 73 N N FDE ND FE SING N N 74 Y 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 FDE InChI InChI 1.06 "InChI=1S/C30H30N4O4.Fe/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-;" FDE InChIKey InChI 1.06 QQYZTXBVPVYDJC-RWRCOHKGSA-L FDE SMILES_CANONICAL CACTVS 3.385 "CC1=CC2=Cc3n4[Fe][N@@]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4cc3C)C(=C6CCC(O)=O)C)C" FDE SMILES CACTVS 3.385 "CC1=CC2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4cc3C)C(=C6CCC(O)=O)C)C" FDE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2n3c1C=C4C=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C" FDE SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc2n3c1C=C4C=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C" # 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 1 FDE FE 6 octahedron octahedral OCT FindGeo 1 FDE FE 6 octahedral octahedral OCT MetalCoord 2 FDE FE 5 "square pyramid" "square pyramidal" SPY FindGeo 2 FDE FE 5 square-pyramid "square pyramidal" SQP MetalCoord # 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 1 1 FDE FE "@OCT{Fe,N,N,N,N,N,N}" MetalCoord 2 1 FDE FE "@OCT{Fe,N,N,N,N,N,O}" MetalCoord 3 1 FDE FE "@OCT{Fe,N,N,N,N,O,S}" MetalCoord 4 2 FDE FE "@SQP{Fe,N,N,N,N,N}" MetalCoord 5 2 FDE FE "@SQP{Fe,N,N,N,N,S}" MetalCoord # 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.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 _pdbx_chem_comp_pcm.position 1 FDE CYS None "Metal coordination" "Any position" FE SG ? ? "Amino-acid side chain" 2 FDE HIS None "Metal coordination" "Any position" FE NE2 ? ? "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FDE "Create component" 2005-09-13 RCSB FDE "Modify descriptor" 2023-09-23 RCSB FDE "Other modification" 2026-07-17 RCSB FDE "Other modification" 2026-07-31 RCSB FDE "Other modification" 2026-09-16 RCSB #