data_HEC # _chem_comp.id HEC _chem_comp.name "HEME C" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C34 H36 Fe N4 O4" _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 620.519 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 1DY7 _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 HEC FE FE FE ? 0 N N N N N N 15.522 27.935 77.126 -0.539 -0.055 0.255 FE HEC 1 HEC CHA CHA C 0 1 N N N N N N 15.607 30.470 74.811 2.679 1.067 0.304 CHA HEC 2 HEC CHB CHB C 0 1 N N N N N N 18.890 27.534 76.792 -1.660 3.166 0.293 CHB HEC 3 HEC CHC CHC C 0 1 N N N N N N 15.474 25.549 79.610 -3.752 -1.176 0.152 CHC HEC 4 HEC CHD CHD C 0 1 N N N N N N 12.137 28.061 77.181 0.586 -3.273 0.261 CHD HEC 5 HEC NA "N A" N -1 1 N N R N N N 16.951 28.824 76.033 0.369 1.829 0.293 NA HEC 6 HEC C1A C1A C 0 1 N N N N N N 16.807 29.877 75.150 1.704 2.076 0.310 C1A HEC 7 HEC C2A C2A C 0 1 N N N N N N 18.105 30.253 74.630 1.910 3.443 0.334 C2A HEC 8 HEC C3A C3A C 0 1 N N N N N N 19.010 29.435 75.177 0.679 4.037 0.323 C3A HEC 9 HEC C4A C4A C 0 1 N N N N N N 18.303 28.522 76.041 -0.261 3.034 0.304 C4A HEC 10 HEC CMA CMA C 0 1 N N N N N N 20.541 29.397 74.959 0.422 5.523 0.342 CMA HEC 11 HEC CAA CAA C 0 1 N N N N N N 18.314 31.394 73.613 3.245 4.143 0.356 CAA HEC 12 HEC CBA CBA C 0 1 N N N N N N 18.118 30.944 72.150 3.841 4.387 -1.028 CBA HEC 13 HEC CGA CGA C 0 1 N N N N N N 17.936 32.093 71.184 5.253 4.966 -1.017 CGA HEC 14 HEC O1A O1A O 0 1 N N N N N N 17.984 31.796 69.960 6.210 4.175 -0.884 O1A HEC 15 HEC O2A O2A O -1 1 N N N N N N 17.746 33.219 71.713 5.379 6.202 -1.142 O2A HEC 16 HEC NB "N B" N 0 1 N N N N N N 16.893 26.771 78.005 -2.417 0.856 0.226 NB HEC 17 HEC C1B C1B C 0 1 N N N N N N 18.247 26.743 77.714 -2.672 2.192 0.247 C1B HEC 18 HEC C2B C2B C 0 1 N N N N N N 18.887 25.778 78.560 -4.032 2.395 0.214 C2B HEC 19 HEC C3B C3B C 0 1 N N N N N N 17.936 25.254 79.345 -4.627 1.164 0.182 C3B HEC 20 HEC C4B C4B C 0 1 N N N N N N 16.682 25.864 79.016 -3.616 0.221 0.184 C4B HEC 21 HEC CMB CMB C 0 1 N N N N N N 20.402 25.470 78.518 -4.749 3.722 0.226 CMB HEC 22 HEC CAB CAB C 0 1 N N N N N N 18.176 24.150 80.430 -6.110 0.887 0.140 CAB HEC 23 HEC CBB CBB C 0 1 N N N N N N 18.918 24.683 81.499 -6.637 0.724 -1.280 CBB HEC 24 HEC NC "N C" N -1 1 Y N N N N N 14.094 27.011 78.184 -1.448 -1.940 0.213 NC HEC 25 HEC C1C C1C C 0 1 Y N N N N N 14.271 26.063 79.176 -2.784 -2.195 0.164 C1C HEC 26 HEC C2C C2C C 0 1 Y N N N N N 12.975 25.602 79.660 -2.982 -3.557 0.127 C2C HEC 27 HEC C3C C3C C 0 1 Y N N N N N 12.061 26.311 78.989 -1.751 -4.151 0.159 C3C HEC 28 HEC C4C C4C C 0 1 Y N N N N N 12.718 27.173 78.056 -0.811 -3.139 0.215 C4C HEC 29 HEC CMC CMC C 0 1 N N N N N N 12.779 24.528 80.747 -4.300 -4.289 0.075 CMC HEC 30 HEC CAC CAC C 0 1 N N N N N N 10.494 26.156 79.124 -1.469 -5.633 0.146 CAC HEC 31 HEC CBC CBC C 0 1 N N N N N N 9.970 26.773 80.223 -1.340 -6.220 1.545 CBC HEC 32 HEC ND "N D" N 0 1 N N N N N N 14.147 29.048 76.172 1.344 -0.966 0.279 ND HEC 33 HEC C1D C1D C 0 1 N N N N N N 12.776 28.935 76.326 1.600 -2.301 0.279 C1D HEC 34 HEC C2D C2D C 0 1 N N N N N N 12.141 29.896 75.454 2.960 -2.502 0.292 C2D HEC 35 HEC C3D C3D C 0 1 N N N N N N 13.089 30.565 74.804 3.554 -1.271 0.314 C3D HEC 36 HEC C4D C4D C 0 1 N N N N N N 14.375 30.053 75.264 2.543 -0.329 0.298 C4D HEC 37 HEC CMD CMD C 0 1 N N N N N N 10.600 30.042 75.374 3.682 -3.826 0.300 CMD HEC 38 HEC CAD CAD C 0 1 N N N N N N 12.956 31.685 73.755 5.036 -0.989 0.334 CAD HEC 39 HEC CBD CBD C 0 1 N N N N N N 13.630 33.026 74.020 5.651 -0.796 -1.049 CBD HEC 40 HEC CGD CGD C 0 1 N N N N N N 12.812 33.988 74.834 7.134 -0.437 -1.038 CGD HEC 41 HEC O1D O1D O 0 1 N N N N N N 12.179 33.453 75.789 7.963 -1.372 -1.017 O1D HEC 42 HEC O2D O2D O -1 1 N N N N N N 12.826 35.208 74.518 7.444 0.772 -1.051 O2D HEC 43 HEC HHA HHA H 0 1 N N N N N N 15.637 31.319 74.145 3.571 1.379 0.287 HHA HEC 44 HEC HHB HHB H 0 1 N N N N N N 19.946 27.364 76.646 -1.972 4.057 0.343 HHB HEC 45 HEC HHC HHC H 0 1 N N N N N N 15.473 24.871 80.451 -4.646 -1.479 0.113 HHC HEC 46 HEC HHD HHD H 0 1 N N N N N N 11.057 28.076 77.161 0.893 -4.167 0.306 HHD HEC 47 HEC HMA1 1HMA H 0 0 N N N N N N 20.979 28.594 75.570 -0.432 5.719 -0.074 HMA1 HEC 48 HEC HMA2 2HMA H 0 0 N N N N N N 20.755 29.208 73.897 1.117 5.988 -0.150 HMA2 HEC 49 HEC HMA3 3HMA H 0 0 N N N N N N 20.977 30.362 75.255 0.411 5.839 1.260 HMA3 HEC 50 HEC HAA1 1HAA H 0 0 N N N N N N 17.593 32.195 73.833 3.883 3.613 0.882 HAA1 HEC 51 HEC HAA2 2HAA H 0 0 N N N N N N 19.338 31.781 73.726 3.162 5.005 0.818 HAA2 HEC 52 HEC HBA1 1HBA H 0 0 N N N N N N 19.002 30.367 71.842 3.253 5.003 -1.522 HBA1 HEC 53 HEC HBA2 2HBA H 0 0 N N N N N N 17.226 30.302 72.100 3.856 3.534 -1.521 HBA2 HEC 54 HEC H2A H2A H 0 1 N N N N N N 17.634 33.874 71.034 6.588 -5.863 0.579 H2A HEC 55 HEC HMB1 1HMB H 0 0 N N N N N N 20.640 24.696 79.262 -5.573 3.660 -0.282 HMB1 HEC 56 HEC HMB2 2HMB H 0 0 N N N N N N 20.675 25.111 77.515 -4.191 4.406 -0.176 HMB2 HEC 57 HEC HMB3 3HMB H 0 0 N N N N N N 20.968 26.385 78.747 -4.954 3.972 1.141 HMB3 HEC 58 HEC HAB HAB H 0 1 N N N N N N 17.206 23.789 80.803 -6.598 1.619 0.580 HAB HEC 59 HEC HBB1 1HBB H 0 0 N N N N N N 19.083 23.903 82.257 -7.596 0.549 -1.253 HBB1 HEC 60 HEC HBB2 2HBB H 0 0 N N N N N N 19.888 25.044 81.128 -6.184 -0.022 -1.713 HBB2 HEC 61 HEC HBB3 3HBB H 0 0 N N N N N N 18.363 25.520 81.949 -6.471 1.542 -1.785 HBB3 HEC 62 HEC HMC1 1HMC H 0 0 N N N N N N 12.753 25.008 81.737 -4.254 -5.008 -0.575 HMC1 HEC 63 HEC HMC2 2HMC H 0 0 N N N N N N 11.831 23.998 80.572 -5.012 -3.684 -0.185 HMC2 HEC 64 HEC HMC3 3HMC H 0 0 N N N N N N 13.613 23.811 80.709 -4.499 -4.660 0.950 HMC3 HEC 65 HEC HAC HAC H 0 1 N N N N N N 10.025 26.588 78.228 -0.633 -5.801 -0.346 HAC HEC 66 HEC HBC1 1HBC H 0 0 N N N N N N 8.881 26.620 80.246 -1.158 -7.176 1.482 HBC1 HEC 67 HEC HBC2 2HBC H 0 0 N N N N N N 10.419 26.346 81.132 -2.172 -6.081 2.035 HBC2 HEC 68 HEC HBC3 3HBC H 0 0 N N N N N N 10.188 27.850 80.177 -0.609 -5.782 2.017 HBC3 HEC 69 HEC HMD1 1HMD H 0 0 N N N N N N 10.343 30.829 74.650 4.514 -3.755 -0.196 HMD1 HEC 70 HEC HMD2 2HMD H 0 0 N N N N N N 10.158 29.088 75.051 3.133 -4.508 -0.117 HMD2 HEC 71 HEC HMD3 3HMD H 0 0 N N N N N N 10.205 30.312 76.365 3.876 -4.085 1.215 HMD3 HEC 72 HEC HAD1 1HAD H 0 0 N N N N N N 13.370 31.296 72.813 5.507 -1.721 0.789 HAD1 HEC 73 HEC HAD2 2HAD H 0 0 N N N N N N 11.881 31.883 73.629 5.206 -0.182 0.868 HAD2 HEC 74 HEC HBD1 1HBD H 0 0 N N N N N N 14.571 32.837 74.557 5.159 -0.083 -1.517 HBD1 HEC 75 HEC HBD2 2HBD H 0 0 N N N N N N 13.849 33.497 73.050 5.533 -1.626 -1.566 HBD2 HEC 76 HEC H2D H2D H 0 1 N N N N N N 12.274 35.697 75.117 8.252 2.741 -1.232 H2D HEC 77 HEC H1 H1 H 0 1 N N N N N N 18.731 23.313 79.982 -6.301 0.064 0.646 H1 HEC 78 HEC H2 H2 H 0 1 N N N N N N 10.256 25.084 79.182 -2.186 -6.107 -0.334 H2 HEC 79 # 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 HEC FE NA SING N N 1 Y N HEC FE NB SING N N 2 Y N HEC FE NC SING N N 3 Y N HEC FE ND SING N N 4 Y N HEC CHA C1A DOUB N N 5 N N HEC CHA C4D SING N N 6 N N HEC CHA HHA SING N N 7 N N HEC CHB C4A DOUB N N 8 N N HEC CHB C1B SING N N 9 N N HEC CHB HHB SING N N 10 N N HEC CHC C4B DOUB N N 11 N N HEC CHC C1C SING N N 12 N N HEC CHC HHC SING N N 13 N N HEC CHD C4C SING N N 14 N N HEC CHD C1D DOUB N N 15 N N HEC CHD HHD SING N N 16 N N HEC NA C1A SING N N 17 N N HEC NA C4A SING N N 18 N N HEC C1A C2A SING N N 19 N N HEC C2A C3A DOUB N N 20 N N HEC C2A CAA SING N N 21 N N HEC C3A C4A SING N N 22 N N HEC C3A CMA SING N N 23 N N HEC CMA HMA1 SING N N 24 N N HEC CMA HMA2 SING N N 25 N N HEC CMA HMA3 SING N N 26 N N HEC CAA CBA SING N N 27 N N HEC CAA HAA1 SING N N 28 N N HEC CAA HAA2 SING N N 29 N N HEC CBA CGA SING N N 30 N N HEC CBA HBA1 SING N N 31 N N HEC CBA HBA2 SING N N 32 N N HEC CGA O1A DOUB N N 33 N N HEC CGA O2A SING N N 34 N N HEC O2A H2A SING N N 35 N N HEC NB C1B DOUB N N 36 N N HEC NB C4B SING N N 37 N N HEC C1B C2B SING N N 38 N N HEC C2B C3B DOUB N N 39 N N HEC C2B CMB SING N N 40 N N HEC C3B C4B SING N N 41 N N HEC C3B CAB SING N N 42 N N HEC CMB HMB1 SING N N 43 N N HEC CMB HMB2 SING N N 44 N N HEC CMB HMB3 SING N N 45 N N HEC CAB CBB SING N N 46 N N HEC CAB HAB SING N N 47 N N HEC CBB HBB1 SING N N 48 N N HEC CBB HBB2 SING N N 49 N N HEC CBB HBB3 SING N N 50 N N HEC NC C1C SING Y N 51 N N HEC NC C4C SING Y N 52 N N HEC C1C C2C DOUB Y N 53 N N HEC C2C C3C SING Y N 54 N N HEC C2C CMC SING N N 55 N N HEC C3C C4C DOUB Y N 56 N N HEC C3C CAC SING N N 57 N N HEC CMC HMC1 SING N N 58 N N HEC CMC HMC2 SING N N 59 N N HEC CMC HMC3 SING N N 60 N N HEC CAC CBC SING N N 61 N N HEC CAC HAC SING N N 62 N N HEC CBC HBC1 SING N N 63 N N HEC CBC HBC2 SING N N 64 N N HEC CBC HBC3 SING N N 65 N N HEC ND C1D SING N N 66 N N HEC ND C4D DOUB N N 67 N N HEC C1D C2D SING N N 68 N N HEC C2D C3D DOUB N N 69 N N HEC C2D CMD SING N N 70 N N HEC C3D C4D SING N N 71 N N HEC C3D CAD SING N N 72 N N HEC CMD HMD1 SING N N 73 N N HEC CMD HMD2 SING N N 74 N N HEC CMD HMD3 SING N N 75 N N HEC CAD CBD SING N N 76 N N HEC CAD HAD1 SING N N 77 N N HEC CAD HAD2 SING N N 78 N N HEC CBD CGD SING N N 79 N N HEC CBD HBD1 SING N N 80 N N HEC CBD HBD2 SING N N 81 N N HEC CGD O1D DOUB N N 82 N N HEC CGD O2D SING N N 83 N N HEC O2D H2D SING N N 84 N N HEC H1 CAB SING N N 85 N N HEC H2 CAC SING N N 86 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 HEC SMILES ACDLabs 14.52 "O=C(O)CCC1=C(C)C2=Cc3c(CC)c(C)c4C=C5C(CC)=C(C)C=6C=C7C(C)=C(CCC(=O)O)C8=CC1=N2[Fe](n43)(N5=6)N78" HEC InChI InChI 1.06 "InChI=1S/C34H38N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" HEC InChIKey InChI 1.06 YZTICFPLOXKSQO-RGGAHWMASA-L HEC SMILES_CANONICAL CACTVS 3.385 "CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CC)c3C)C(=C6CCC(O)=O)C)C" HEC SMILES CACTVS 3.385 "CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(CC)c3C)C(=C6CCC(O)=O)C)C" HEC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C" HEC SMILES "OpenEye OEToolkits" 3.1.0.0 "CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C" # 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 HEC "SYSTEMATIC NAME" ACDLabs 14.52 "(SP-4-2)-[(21R,23R)-2,18-bis(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethylporphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron" HEC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-[9,14-diethyl-20-(3-hydroxy-3-oxopropyl)-5,10,15,19-tetramethyl-2$l^{4},22,23$l^{4},25-tetraza-1$l^{4}-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaen-4-yl]propanoic acid" # 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 HEC ASP None Heme/heme-like "Amino-acid side chain" "Any position" CMD OD2 ? ? 2 HEC CYS None Heme/heme-like "Amino-acid side chain" "Any position" CAB SG ? ? 3 HEC CYS None Heme/heme-like "Amino-acid side chain" "Any position" CAC SG ? ? 4 HEC CYS None Heme/heme-like "Amino-acid side chain" "Any position" CBB SG ? ? 5 HEC CYS None Heme/heme-like "Amino-acid side chain" "Any position" CBC SG ? ? 6 HEC CYS None Heme/heme-like "Amino-acid side chain" "Any position" CMB SG ? ? 7 HEC LYS None Heme/heme-like "Amino-acid side chain" "Any position" C2A CD ? ? 8 HEC LYS None Heme/heme-like "Amino-acid side chain" "Any position" CHA NZ ? ? 9 HEC TYR None Heme/heme-like "Amino-acid side chain" "Any position" C4B OH ? ? 10 HEC TYR None Heme/heme-like "Amino-acid side chain" "Any position" CHC CE1 ? ? 11 HEC TYR None Heme/heme-like "Amino-acid side chain" "Any position" CHC CE2 ? ? 12 HEC ASN None "Metal coordination" "Amino-acid side chain" "Any position" FE ND2 ? ? 13 HEC ASP None "Metal coordination" "Amino-acid side chain" "Any position" FE OD2 ? ? 14 HEC CSS None "Metal coordination" "Amino-acid side chain" "Any position" FE SD ? ? 15 HEC CSS None "Metal coordination" "Amino-acid side chain" "Any position" FE SG ? ? 16 HEC CYS None "Metal coordination" "Amino-acid side chain" "Any position" FE SG ? ? 17 HEC GLU None "Metal coordination" "Amino-acid side chain" "Any position" FE OE2 ? ? 18 HEC GLY None "Metal coordination" "Amino-acid backbone" "Any position" FE N ? ? 19 HEC HIS None "Metal coordination" "Amino-acid side chain" "Any position" FE NE2 ? ? 20 HEC HIS None "Metal coordination" "Amino-acid side chain" "Any position" FE ND1 ? ? 21 HEC LYS None "Metal coordination" "Amino-acid side chain" "Any position" FE NZ ? ? 22 HEC MET None "Metal coordination" "Amino-acid side chain" "Any position" FE SD ? ? 23 HEC SER None "Metal coordination" "Amino-acid side chain" "Any position" FE OG ? ? 24 HEC THR None "Metal coordination" "Amino-acid backbone" "Any position" FE N ? ? 25 HEC TYR None "Metal coordination" "Amino-acid side chain" "Any position" FE OH ? ? 26 HEC TYR None "Metal coordination" "Amino-acid backbone" "Any position" FE N ? ? # 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 HEC FE 6 octahedron octahedral OCT FindGeo 4EIC 1 HEC FE 6 octahedral octahedral OCT MetalCoord 4EIC 2 HEC FE 5 "square pyramid" "square pyramidal" SPY FindGeo 2YKZ 2 HEC FE 5 square-pyramid "square pyramidal" SQP MetalCoord 2YKZ # 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 HEC FE "@OCT{Fe,N,N,N,N,N,S}" MetalCoord 4EIC 2 1 HEC FE "@OCT{Fe,C,N,N,N,N,N}" MetalCoord 3ZTM 3 1 HEC FE "@OCT{Fe,N,N,N,N,N,N}" MetalCoord 1J0P 4 1 HEC FE "@OCT{Fe,N,N,N,N,N,O}" MetalCoord 7BIU 5 1 HEC FE "@OCT{Fe,N,N,N,N,O,S}" MetalCoord 7ANT 6 1 HEC FE "@OCT{Fe,N,N,N,N,O,O}" MetalCoord 4PV1 7 1 HEC FE "@OCT{Fe,C,N,S,N,N,N}" MetalCoord 9CDN 8 1 HEC FE "@OCT{Fe,C,N,C,N,N,N}" MetalCoord 8UGR 9 2 HEC FE "@SQP{Fe,N,N,N,N,N}" MetalCoord 2YKZ 10 2 HEC FE "@SQP{Fe,N,N,N,N,S}" MetalCoord 7ABB 11 2 HEC FE "@SQP{Fe,N,N,N,N,O}" MetalCoord 9ES7 12 2 HEC FE "@SQP{Fe,N,N,N,N,C}" MetalCoord 7ZRW # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HEC "Create component" 1999-07-08 RCSB HEC "Modify descriptor" 2011-06-04 RCSB HEC "Modify PCM" 2024-09-27 PDBE HEC "Modify PCM" 2025-01-13 PDBE HEC "Modify PCM" 2025-07-31 PDBJ HEC "Other modification" 2026-07-08 RCSB HEC "Other modification" 2026-07-17 RCSB HEC "Other modification" 2026-07-31 RCSB #