data_MH0
# 
_chem_comp.id                                    MH0 
_chem_comp.name                                  Mesoheme 
_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                    0 
_chem_comp.pdbx_initial_date                     2013-05-03 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                     MH0 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        4JS9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
MH0 CHA CHA C  0 1 N N N N N N -72.012 24.473 -7.828  ? ? ? CHA MH0 1  
MH0 CHB CHB C  0 1 N N N N N N -69.487 21.564 -10.698 ? ? ? CHB MH0 2  
MH0 CHC CHC C  0 1 N N N N N N -73.437 18.899 -11.397 ? ? ? CHC MH0 3  
MH0 CHD CHD C  0 1 N N N N N N -76.100 22.414 -9.490  ? ? ? CHD MH0 4  
MH0 C1A C1A C  0 1 N N N N N N -70.954 23.844 -8.426  ? ? ? C1A MH0 5  
MH0 C2A C2A C  0 1 N N N N N N -69.550 24.050 -8.166  ? ? ? C2A MH0 6  
MH0 C3A C3A C  0 1 N N N N N N -68.873 23.255 -8.962  ? ? ? C3A MH0 7  
MH0 C4A C4A C  0 1 N N N N N N -69.793 22.502 -9.754  ? ? ? C4A MH0 8  
MH0 CMA CMA C  0 1 N N N N N N -67.351 23.160 -9.027  ? ? ? CMA MH0 9  
MH0 CAA CAA C  0 1 N N N N N N -68.900 25.004 -7.166  ? ? ? CAA MH0 10 
MH0 CBA CBA C  0 1 N N N N N N -69.324 24.658 -5.756  ? ? ? CBA MH0 11 
MH0 CGA CGA C  0 1 N N N N N N -68.633 25.502 -4.747  ? ? ? CGA MH0 12 
MH0 O1A O1A O  0 1 N N N N N N -67.592 26.080 -5.061  ? ? ? O1A MH0 13 
MH0 O2A O2A O  0 1 N N N N N N -69.121 25.592 -3.616  ? ? ? O2A MH0 14 
MH0 C1B C1B C  0 1 N N N N N N -70.319 20.556 -11.103 ? ? ? C1B MH0 15 
MH0 C2B C2B C  0 1 N N N N N N -69.961 19.395 -11.861 ? ? ? C2B MH0 16 
MH0 C3B C3B C  0 1 N N N N N N -71.044 18.669 -12.050 ? ? ? C3B MH0 17 
MH0 C4B C4B C  0 1 N N N N N N -72.140 19.335 -11.415 ? ? ? C4B MH0 18 
MH0 CMB CMB C  0 1 N N N N N N -68.554 19.052 -12.362 ? ? ? CMB MH0 19 
MH0 CAB CAB C  0 1 N N N N N N -71.126 17.337 -12.798 ? ? ? CAB MH0 20 
MH0 CBB CBB C  0 1 N N N N N N -71.074 17.565 -14.142 ? ? ? CBB MH0 21 
MH0 C1C C1C C  0 1 N N N N N N -74.493 19.594 -10.877 ? ? ? C1C MH0 22 
MH0 C2C C2C C  0 1 N N N N N N -75.809 19.081 -10.692 ? ? ? C2C MH0 23 
MH0 C3C C3C C  0 1 N N N N N N -76.558 20.037 -10.165 ? ? ? C3C MH0 24 
MH0 C4C C4C C  0 1 N N N N N N -75.726 21.196 -9.995  ? ? ? C4C MH0 25 
MH0 CMC CMC C  0 1 N N N N N N -76.242 17.658 -11.063 ? ? ? CMC MH0 26 
MH0 CAC CAC C  0 1 N N N N N N -78.053 19.945 -9.785  ? ? ? CAC MH0 27 
MH0 CBC CBC C  0 1 N N N N N N -78.802 19.390 -10.798 ? ? ? CBC MH0 28 
MH0 C1D C1D C  0 1 N N N N N N -75.270 23.272 -8.811  ? ? ? C1D MH0 29 
MH0 C2D C2D C  0 1 N N N N N N -75.700 24.328 -7.948  ? ? ? C2D MH0 30 
MH0 C3D C3D C  0 1 N N N N N N -74.417 24.950 -7.443  ? ? ? C3D MH0 31 
MH0 C4D C4D C  0 1 N N N N N N -73.342 24.227 -8.042  ? ? ? C4D MH0 32 
MH0 CMD CMD C  0 1 N N N N N N -77.138 24.726 -7.617  ? ? ? CMD MH0 33 
MH0 CAD CAD C  0 1 N N N N N N -74.300 26.115 -6.475  ? ? ? CAD MH0 34 
MH0 CBD CBD C  0 1 N N N N N N -74.870 25.638 -5.175  ? ? ? CBD MH0 35 
MH0 CGD CGD C  0 1 N N N N N N -74.306 26.512 -4.127  ? ? ? CGD MH0 36 
MH0 O1D O1D O  0 1 N N N N N N -73.423 26.038 -3.411  ? ? ? O1D MH0 37 
MH0 O2D O2D O  0 1 N N N N N N -74.727 27.673 -4.002  ? ? ? O2D MH0 38 
MH0 NA  NA  N  0 1 N N N N N N -71.063 22.892 -9.409  ? ? ? NA  MH0 39 
MH0 NB  NB  N  0 1 N N N N N N -71.662 20.490 -10.862 ? ? ? NB  MH0 40 
MH0 NC  NC  N  0 1 N N N N N N -74.472 20.894 -10.448 ? ? ? NC  MH0 41 
MH0 ND  ND  N  0 1 N N N N N N -73.884 23.254 -8.855  ? ? ? ND  MH0 42 
MH0 FE  FE  FE 0 0 N N N N N N -72.794 21.966 -10.010 ? ? ? FE  MH0 43 
MH0 H1  H1  H  0 1 N N N N N N -71.773 25.245 -7.112  ? ? ? H1  MH0 44 
MH0 H2  H2  H  0 1 N N N N N N -68.513 21.622 -11.161 ? ? ? H2  MH0 45 
MH0 H3  H3  H  0 1 N N N N N N -73.642 17.930 -11.827 ? ? ? H3  MH0 46 
MH0 H4  H4  H  0 1 N N N N N N -77.125 22.722 -9.637  ? ? ? H4  MH0 47 
MH0 H5  H5  H  0 1 N N N N N N -66.908 23.858 -8.301  ? ? ? H5  MH0 48 
MH0 H6  H6  H  0 1 N N N N N N -67.037 22.134 -8.786  ? ? ? H6  MH0 49 
MH0 H7  H7  H  0 1 N N N N N N -67.010 23.420 -10.040 ? ? ? H7  MH0 50 
MH0 H8  H8  H  0 1 N N N N N N -67.806 24.923 -7.246  ? ? ? H8  MH0 51 
MH0 H9  H9  H  0 1 N N N N N N -69.209 26.035 -7.395  ? ? ? H9  MH0 52 
MH0 H10 H10 H  0 1 N N N N N N -70.410 24.810 -5.664  ? ? ? H10 MH0 53 
MH0 H11 H11 H  0 1 N N N N N N -69.084 23.602 -5.561  ? ? ? H11 MH0 54 
MH0 H12 H12 H  0 1 N N N N N N -68.574 26.153 -3.079  ? ? ? H12 MH0 55 
MH0 H13 H13 H  0 1 N N N N N N -67.852 19.841 -12.054 ? ? ? H13 MH0 56 
MH0 H14 H14 H  0 1 N N N N N N -68.236 18.091 -11.932 ? ? ? H14 MH0 57 
MH0 H15 H15 H  0 1 N N N N N N -68.564 18.977 -13.459 ? ? ? H15 MH0 58 
MH0 H16 H16 H  0 1 N N N N N N -72.072 16.834 -12.548 ? ? ? H16 MH0 59 
MH0 H17 H17 H  0 1 N N N N N N -70.281 16.698 -12.502 ? ? ? H17 MH0 60 
MH0 H18 H18 H  0 1 N N N N N N -71.133 16.607 -14.679 ? ? ? H18 MH0 61 
MH0 H19 H19 H  0 1 N N N N N N -71.919 18.204 -14.438 ? ? ? H19 MH0 62 
MH0 H20 H20 H  0 1 N N N N N N -70.128 18.068 -14.392 ? ? ? H20 MH0 63 
MH0 H21 H21 H  0 1 N N N N N N -77.306 17.522 -10.818 ? ? ? H21 MH0 64 
MH0 H22 H22 H  0 1 N N N N N N -76.091 17.498 -12.141 ? ? ? H22 MH0 65 
MH0 H23 H23 H  0 1 N N N N N N -75.640 16.932 -10.497 ? ? ? H23 MH0 66 
MH0 H24 H24 H  0 1 N N N N N N -78.431 20.957 -9.575  ? ? ? H24 MH0 67 
MH0 H25 H25 H  0 1 N N N N N N -78.154 19.322 -8.884  ? ? ? H25 MH0 68 
MH0 H26 H26 H  0 1 N N N N N N -79.857 19.342 -10.490 ? ? ? H26 MH0 69 
MH0 H27 H27 H  0 1 N N N N N N -78.712 20.010 -11.702 ? ? ? H27 MH0 70 
MH0 H28 H28 H  0 1 N N N N N N -78.435 18.375 -11.011 ? ? ? H28 MH0 71 
MH0 H29 H29 H  0 1 N N N N N N -77.132 25.579 -6.922  ? ? ? H29 MH0 72 
MH0 H30 H30 H  0 1 N N N N N N -77.662 25.010 -8.542  ? ? ? H30 MH0 73 
MH0 H31 H31 H  0 1 N N N N N N -77.655 23.875 -7.149  ? ? ? H31 MH0 74 
MH0 H32 H32 H  0 1 N N N N N N -73.245 26.400 -6.347  ? ? ? H32 MH0 75 
MH0 H33 H33 H  0 1 N N N N N N -74.870 26.979 -6.847  ? ? ? H33 MH0 76 
MH0 H34 H34 H  0 1 N N N N N N -75.967 25.719 -5.188  ? ? ? H34 MH0 77 
MH0 H35 H35 H  0 1 N N N N N N -74.581 24.592 -4.994  ? ? ? H35 MH0 78 
MH0 H36 H36 H  0 1 N N N N N N -73.141 26.691 -2.781  ? ? ? H36 MH0 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 
MH0 CBB CAB SING N N 1  
MH0 CAB C3B SING N N 2  
MH0 CMB C2B SING N N 3  
MH0 C3B C2B DOUB N N 4  
MH0 C3B C4B SING N N 5  
MH0 C2B C1B SING N N 6  
MH0 C4B CHC SING N N 7  
MH0 C4B NB  DOUB N N 8  
MH0 CHC C1C DOUB N N 9  
MH0 C1B NB  SING N N 10 
MH0 C1B CHB DOUB N N 11 
MH0 CMC C2C SING N N 12 
MH0 C1C C2C SING N N 13 
MH0 C1C NC  SING N N 14 
MH0 NB  FE  SING N N 15 
MH0 CBC CAC SING N N 16 
MH0 CHB C4A SING N N 17 
MH0 C2C C3C DOUB N N 18 
MH0 NC  FE  SING N N 19 
MH0 NC  C4C DOUB N N 20 
MH0 C3C C4C SING N N 21 
MH0 C3C CAC SING N N 22 
MH0 FE  NA  SING N N 23 
MH0 FE  ND  SING N N 24 
MH0 C4C CHD SING N N 25 
MH0 C4A NA  DOUB N N 26 
MH0 C4A C3A SING N N 27 
MH0 CHD C1D DOUB N N 28 
MH0 NA  C1A SING N N 29 
MH0 CMA C3A SING N N 30 
MH0 C3A C2A DOUB N N 31 
MH0 ND  C1D SING N N 32 
MH0 ND  C4D DOUB N N 33 
MH0 C1D C2D SING N N 34 
MH0 C1A C2A SING N N 35 
MH0 C1A CHA DOUB N N 36 
MH0 C2A CAA SING N N 37 
MH0 C4D CHA SING N N 38 
MH0 C4D C3D SING N N 39 
MH0 C2D CMD SING N N 40 
MH0 C2D C3D DOUB N N 41 
MH0 C3D CAD SING N N 42 
MH0 CAA CBA SING N N 43 
MH0 CAD CBD SING N N 44 
MH0 CBA CGA SING N N 45 
MH0 CBD CGD SING N N 46 
MH0 O1A CGA DOUB N N 47 
MH0 CGA O2A SING N N 48 
MH0 CGD O2D DOUB N N 49 
MH0 CGD O1D SING N N 50 
MH0 CHA H1  SING N N 51 
MH0 CHB H2  SING N N 52 
MH0 CHC H3  SING N N 53 
MH0 CHD H4  SING N N 54 
MH0 CMA H5  SING N N 55 
MH0 CMA H6  SING N N 56 
MH0 CMA H7  SING N N 57 
MH0 CAA H8  SING N N 58 
MH0 CAA H9  SING N N 59 
MH0 CBA H10 SING N N 60 
MH0 CBA H11 SING N N 61 
MH0 O2A H12 SING N N 62 
MH0 CMB H13 SING N N 63 
MH0 CMB H14 SING N N 64 
MH0 CMB H15 SING N N 65 
MH0 CAB H16 SING N N 66 
MH0 CAB H17 SING N N 67 
MH0 CBB H18 SING N N 68 
MH0 CBB H19 SING N N 69 
MH0 CBB H20 SING N N 70 
MH0 CMC H21 SING N N 71 
MH0 CMC H22 SING N N 72 
MH0 CMC H23 SING N N 73 
MH0 CAC H24 SING N N 74 
MH0 CAC H25 SING N N 75 
MH0 CBC H26 SING N N 76 
MH0 CBC H27 SING N N 77 
MH0 CBC H28 SING N N 78 
MH0 CMD H29 SING N N 79 
MH0 CMD H30 SING N N 80 
MH0 CMD H31 SING N N 81 
MH0 CAD H32 SING N N 82 
MH0 CAD H33 SING N N 83 
MH0 CBD H34 SING N N 84 
MH0 CBD H35 SING N N 85 
MH0 O1D H36 SING N N 86 
# 
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 
MH0 SMILES           ACDLabs              12.01 "O=C(O)CCC1=C(C2=CC=6C(=C(C5=CC=4C(=C(C3=CC=7C(=C(C8=CC1=N2[Fe](N3=4)(N5=6)N=78)CCC(=O)O)C)C)CC)C)CC)C"                                                                                                                                                           
MH0 InChI            InChI                1.03  "InChI=1S/C34H36N4O4.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,(H,39,40)(H,41,42);/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;" 
MH0 InChIKey         InChI                1.03  CKMCSMAXNUVLQI-RGGAHWMASA-N                                                                                                                                                                                                                                       
MH0 SMILES_CANONICAL CACTVS               3.370 "[Fe]|1|2|3|N4=C5C=C6N|1=C(C=C7N|2=C(C=C8N|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C7C)CCC(O)=O)C(=C6C)CC"                                                                                                                                                           
MH0 SMILES           CACTVS               3.370 "[Fe]|1|2|3|N4=C5C=C6N|1=C(C=C7N|2=C(C=C8N|3=C(C=C4C(=C5CC)C)C(=C8CCC(O)=O)C)C(=C7C)CCC(O)=O)C(=C6C)CC"                                                                                                                                                           
MH0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC1=C(C2=CC3=[N]4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)O)C"                                                                                                                                                            
MH0 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC1=C(C2=CC3=[N]4C(=CC5=[N]6[Fe]47[N]2=C1C=C8[N]7=C(C=C6C(=C5CCC(=O)O)C)C(=C8C)CC)C(=C3C)CCC(=O)O)C"                                                                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           MH0 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        
;[3,3'-(7,12-diethyl-3,8,13,17-tetramethylporphine-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoic acid]iron
;
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MH0 "Create component" 2013-05-03 RCSB 
MH0 "Initial release"  2013-07-03 RCSB 
MH0 "Modify PCM"       2024-09-27 PDBE 
# 
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 MH0 CYS None Heme/heme-like "Amino-acid side chain" "Any position" CAB SG ? ? 
2 MH0 CYS None Heme/heme-like "Amino-acid side chain" "Any position" CAC SG ? ? 
# 
