# By using this file you agree to the legally binding terms of use found at
# https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md.
# To request access to the AlphaFold 3 model parameters, follow the process set
# out at https://github.com/google-deepmind/alphafold3. You may only use these if
# received directly from Google. Use is subject to terms of use available at
# https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md.
data_high-oxygen
#
_entry.id high-oxygen
#
loop_
_atom_type.symbol
C  
FE 
N  
O  
#
loop_
_audit_author.name
_audit_author.pdbx_ordinal
"Google DeepMind" 1 
"Isomorphic Labs" 2 
#
_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic
_audit_conform.dict_name     mmcif_ma.dic
_audit_conform.dict_version  1.4.5
#
_chem_comp.formula        "C34 H32 Fe N4 O4"
_chem_comp.formula_weight 616.487
_chem_comp.id             HEM
_chem_comp.mon_nstd_flag  .
_chem_comp.name           "PROTOPORPHYRIN IX CONTAINING FE"
_chem_comp.pdbx_smiles    Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
_chem_comp.pdbx_synonyms  HEME
_chem_comp.type           NON-POLYMER
#
_citation.book_publisher          ?
_citation.country                 UK
_citation.id                      primary
_citation.journal_full            Nature
_citation.journal_id_ASTM         NATUAS
_citation.journal_id_CSD          0006
_citation.journal_id_ISSN         0028-0836
_citation.journal_volume          630
_citation.page_first              493
_citation.page_last               500
_citation.pdbx_database_id_DOI    10.1038/s41586-024-07487-w
_citation.pdbx_database_id_PubMed 38718835
_citation.title                   "Accurate structure prediction of biomolecular interactions with AlphaFold 3"
_citation.year                    2024
#
loop_
_citation_author.citation_id
_citation_author.name
_citation_author.ordinal
primary "Google DeepMind" 1 
primary "Isomorphic Labs" 2 
#
_entity.id               1
_entity.pdbx_description .
_entity.type             non-polymer
#
_ma_data.content_type "model coordinates"
_ma_data.id           1
_ma_data.name         Model
#
_ma_model_list.data_id          1
_ma_model_list.model_group_id   1
_ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.1 @ 2025-04-25 19:09:30)"
_ma_model_list.model_id         1
_ma_model_list.model_name       "Top ranked model"
_ma_model_list.model_type       "Ab initio model"
_ma_model_list.ordinal_id       1
#
loop_
_ma_protocol_step.method_type
_ma_protocol_step.ordinal_id
_ma_protocol_step.protocol_id
_ma_protocol_step.step_id
"coevolution MSA" 1 1 1 
"template search" 2 1 2 
modeling          3 1 3 
#
loop_
_ma_qa_metric.id
_ma_qa_metric.mode
_ma_qa_metric.name
_ma_qa_metric.software_group_id
_ma_qa_metric.type
1 global pLDDT 1 pLDDT 
2 local  pLDDT 1 pLDDT 
#
_ma_qa_metric_global.metric_id    1
_ma_qa_metric_global.metric_value 94.95
_ma_qa_metric_global.model_id     1
_ma_qa_metric_global.ordinal_id   1
#
_ma_qa_metric_local.label_asym_id TGGTGGTA
_ma_qa_metric_local.label_comp_id HEM
_ma_qa_metric_local.label_seq_id  .
_ma_qa_metric_local.metric_id     2
_ma_qa_metric_local.metric_value  94.95
_ma_qa_metric_local.model_id      1
_ma_qa_metric_local.ordinal_id    1
#
_ma_software_group.group_id    1
_ma_software_group.ordinal_id  1
_ma_software_group.software_id 1
#
_ma_target_entity.data_id   1
_ma_target_entity.entity_id 1
_ma_target_entity.origin    .
#
_ma_target_entity_instance.asym_id   TGGTGGTA
_ma_target_entity_instance.details   .
_ma_target_entity_instance.entity_id 1
#
loop_
_pdbx_data_usage.details
_pdbx_data_usage.id
_pdbx_data_usage.type
_pdbx_data_usage.url
;Non-commercial use only, by using this file you agree to the terms of use found
at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md.
To request access to the AlphaFold 3 model parameters, follow the process set
out at https://github.com/google-deepmind/alphafold3. You may only use these if
received directly from Google. Use is subject to terms of use available at
https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md.
;
1 license    https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md 
;AlphaFold 3 and its output are not intended for, have not been validated for,
and are not approved for clinical use. They are provided "as-is" without any
warranty of any kind, whether expressed or implied. No warranty is given that
use shall not infringe the rights of any third party.
;
2 disclaimer ?                                                                              
#
_pdbx_nonpoly_scheme.asym_id       TGGTGGTA
_pdbx_nonpoly_scheme.auth_seq_num  1
_pdbx_nonpoly_scheme.entity_id     1
_pdbx_nonpoly_scheme.mon_id        HEM
_pdbx_nonpoly_scheme.pdb_ins_code  .
_pdbx_nonpoly_scheme.pdb_seq_num   1
_pdbx_nonpoly_scheme.pdb_strand_id TGGTGGTA
#
_software.classification other
_software.date           ?
_software.description    "Structure prediction"
_software.name           AlphaFold
_software.pdbx_ordinal   1
_software.type           package
_software.version        "AlphaFold-beta-20231127 (25b635fa27adb4b12654a9dc6367a96b1463ec03aa886066ffc6cf0691bbe007)"
#
_struct_asym.entity_id 1
_struct_asym.id        TGGTGGTA
#
loop_
_atom_site.group_PDB
_atom_site.id
_atom_site.type_symbol
_atom_site.label_atom_id
_atom_site.label_alt_id
_atom_site.label_comp_id
_atom_site.label_asym_id
_atom_site.label_entity_id
_atom_site.label_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.B_iso_or_equiv
_atom_site.auth_seq_id
_atom_site.auth_asym_id
_atom_site.pdbx_PDB_model_num
HETATM 1  C  CHA . HEM TGGTGGTA 1 . ? 0.750  -2.896 -0.589 1.00 97.58 1 TGGTGGTA 1 
HETATM 2  C  CHB . HEM TGGTGGTA 1 . ? -2.285 -0.330 -3.263 1.00 97.78 1 TGGTGGTA 1 
HETATM 3  C  CHC . HEM TGGTGGTA 1 . ? -2.221 3.163  0.003  1.00 97.79 1 TGGTGGTA 1 
HETATM 4  C  CHD . HEM TGGTGGTA 1 . ? 0.805  0.633  2.681  1.00 97.78 1 TGGTGGTA 1 
HETATM 5  C  C1A . HEM TGGTGGTA 1 . ? -0.089 -2.519 -1.584 1.00 97.83 1 TGGTGGTA 1 
HETATM 6  C  C2A . HEM TGGTGGTA 1 . ? -0.420 -3.301 -2.729 1.00 97.90 1 TGGTGGTA 1 
HETATM 7  C  C3A . HEM TGGTGGTA 1 . ? -1.270 -2.561 -3.500 1.00 97.74 1 TGGTGGTA 1 
HETATM 8  C  C4A . HEM TGGTGGTA 1 . ? -1.484 -1.342 -2.820 1.00 98.10 1 TGGTGGTA 1 
HETATM 9  C  CMA . HEM TGGTGGTA 1 . ? -1.885 -2.969 -4.831 1.00 96.95 1 TGGTGGTA 1 
HETATM 10 C  CAA . HEM TGGTGGTA 1 . ? 0.114  -4.696 -3.012 1.00 96.11 1 TGGTGGTA 1 
HETATM 11 C  CBA . HEM TGGTGGTA 1 . ? 1.567  -4.636 -3.478 1.00 92.41 1 TGGTGGTA 1 
HETATM 12 C  CGA . HEM TGGTGGTA 1 . ? 2.123  -5.993 -3.782 1.00 86.51 1 TGGTGGTA 1 
HETATM 13 O  O1A . HEM TGGTGGTA 1 . ? 1.456  -6.795 -4.472 1.00 77.73 1 TGGTGGTA 1 
HETATM 14 O  O2A . HEM TGGTGGTA 1 . ? 3.258  -6.264 -3.336 1.00 77.30 1 TGGTGGTA 1 
HETATM 15 C  C1B . HEM TGGTGGTA 1 . ? -2.511 0.828  -2.608 1.00 98.07 1 TGGTGGTA 1 
HETATM 16 C  C2B . HEM TGGTGGTA 1 . ? -3.350 1.876  -3.110 1.00 97.90 1 TGGTGGTA 1 
HETATM 17 C  C3B . HEM TGGTGGTA 1 . ? -3.324 2.889  -2.171 1.00 97.75 1 TGGTGGTA 1 
HETATM 18 C  C4B . HEM TGGTGGTA 1 . ? -2.478 2.433  -1.110 1.00 98.10 1 TGGTGGTA 1 
HETATM 19 C  CMB . HEM TGGTGGTA 1 . ? -4.098 1.848  -4.428 1.00 97.07 1 TGGTGGTA 1 
HETATM 20 C  CAB . HEM TGGTGGTA 1 . ? -4.006 4.217  -2.184 1.00 96.23 1 TGGTGGTA 1 
HETATM 21 C  CBB . HEM TGGTGGTA 1 . ? -5.319 4.430  -2.605 1.00 93.65 1 TGGTGGTA 1 
HETATM 22 C  C1C . HEM TGGTGGTA 1 . ? -1.403 2.767  1.015  1.00 98.05 1 TGGTGGTA 1 
HETATM 23 C  C2C . HEM TGGTGGTA 1 . ? -1.159 3.544  2.188  1.00 97.80 1 TGGTGGTA 1 
HETATM 24 C  C3C . HEM TGGTGGTA 1 . ? -0.286 2.807  2.948  1.00 97.87 1 TGGTGGTA 1 
HETATM 25 C  C4C . HEM TGGTGGTA 1 . ? -0.017 1.604  2.234  1.00 98.05 1 TGGTGGTA 1 
HETATM 26 C  CMC . HEM TGGTGGTA 1 . ? -1.768 4.922  2.509  1.00 97.75 1 TGGTGGTA 1 
HETATM 27 C  CAC . HEM TGGTGGTA 1 . ? 0.326  3.105  4.286  1.00 96.73 1 TGGTGGTA 1 
HETATM 28 C  CBC . HEM TGGTGGTA 1 . ? 0.211  4.266  4.988  1.00 95.67 1 TGGTGGTA 1 
HETATM 29 C  C1D . HEM TGGTGGTA 1 . ? 1.069  -0.530 2.027  1.00 97.93 1 TGGTGGTA 1 
HETATM 30 C  C2D . HEM TGGTGGTA 1 . ? 1.957  -1.545 2.518  1.00 97.72 1 TGGTGGTA 1 
HETATM 31 C  C3D . HEM TGGTGGTA 1 . ? 1.961  -2.569 1.553  1.00 97.88 1 TGGTGGTA 1 
HETATM 32 C  C4D . HEM TGGTGGTA 1 . ? 1.043  -2.150 0.515  1.00 97.85 1 TGGTGGTA 1 
HETATM 33 C  CMD . HEM TGGTGGTA 1 . ? 2.749  -1.528 3.815  1.00 97.34 1 TGGTGGTA 1 
HETATM 34 C  CAD . HEM TGGTGGTA 1 . ? 2.726  -3.888 1.578  1.00 96.00 1 TGGTGGTA 1 
HETATM 35 C  CBD . HEM TGGTGGTA 1 . ? 1.844  -4.992 2.161  1.00 93.27 1 TGGTGGTA 1 
HETATM 36 C  CGD . HEM TGGTGGTA 1 . ? 2.517  -6.330 2.216  1.00 88.11 1 TGGTGGTA 1 
HETATM 37 O  O1D . HEM TGGTGGTA 1 . ? 1.973  -7.235 2.871  1.00 79.48 1 TGGTGGTA 1 
HETATM 38 O  O2D . HEM TGGTGGTA 1 . ? 3.587  -6.492 1.594  1.00 79.81 1 TGGTGGTA 1 
HETATM 39 N  NA  . HEM TGGTGGTA 1 . ? -0.758 -1.324 -1.645 1.00 97.68 1 TGGTGGTA 1 
HETATM 40 N  NB  . HEM TGGTGGTA 1 . ? -2.000 1.194  -1.409 1.00 97.74 1 TGGTGGTA 1 
HETATM 41 N  NC  . HEM TGGTGGTA 1 . ? -0.708 1.604  1.062  1.00 97.92 1 TGGTGGTA 1 
HETATM 42 N  ND  . HEM TGGTGGTA 1 . ? 0.524  -0.909 0.805  1.00 97.68 1 TGGTGGTA 1 
HETATM 43 FE FE  . HEM TGGTGGTA 1 . ? -0.731 0.111  -0.293 1.00 96.43 1 TGGTGGTA 1 
#
