# 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_hw
#
_entry.id hw
#
loop_
_atom_type.symbol
C 
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        ?
_chem_comp.formula_weight ?
_chem_comp.id             LIG_A
_chem_comp.mon_nstd_flag  ?
_chem_comp.name           ?
_chem_comp.pdbx_smiles    C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O
_chem_comp.pdbx_synonyms  ?
_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 @ 2026-04-20 14:24:32)"
_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 40.60
_ma_qa_metric_global.model_id     1
_ma_qa_metric_global.ordinal_id   1
#
_ma_qa_metric_local.label_asym_id A
_ma_qa_metric_local.label_comp_id LIG_A
_ma_qa_metric_local.label_seq_id  .
_ma_qa_metric_local.metric_id     2
_ma_qa_metric_local.metric_value  40.60
_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   A
_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       A
_pdbx_nonpoly_scheme.auth_seq_num  1
_pdbx_nonpoly_scheme.entity_id     1
_pdbx_nonpoly_scheme.mon_id        LIG_A
_pdbx_nonpoly_scheme.pdb_ins_code  .
_pdbx_nonpoly_scheme.pdb_seq_num   1
_pdbx_nonpoly_scheme.pdb_strand_id A
#
_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        A
#
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 C1  . LIG_A A 1 . ? -2.153 3.268 2.150  1.00 41.72 1 A 1 
HETATM 2  C C2  . LIG_A A 1 . ? -1.422 2.624 1.056  1.00 48.04 1 A 1 
HETATM 3  C C3  . LIG_A A 1 . ? -2.212 2.336 -0.125 1.00 47.92 1 A 1 
HETATM 4  O O1  . LIG_A A 1 . ? -3.085 1.409 -0.056 1.00 54.19 1 A 1 
HETATM 5  O O2  . LIG_A A 1 . ? -2.039 3.001 -1.185 1.00 54.54 1 A 1 
HETATM 6  O O3  . LIG_A A 1 . ? -0.736 1.255 1.517  1.00 43.93 1 A 1 
HETATM 7  C C4  . LIG_A A 1 . ? 0.529  1.779 2.100  1.00 45.72 1 A 1 
HETATM 8  C C5  . LIG_A A 1 . ? 1.650  2.117 1.304  1.00 29.17 1 A 1 
HETATM 9  C C6  . LIG_A A 1 . ? 2.928  2.306 1.897  1.00 39.97 1 A 1 
HETATM 10 C C7  . LIG_A A 1 . ? 3.045  2.195 3.269  1.00 32.39 1 A 1 
HETATM 11 C C8  . LIG_A A 1 . ? 1.992  1.925 4.076  1.00 29.41 1 A 1 
HETATM 12 C C9  . LIG_A A 1 . ? 0.720  1.727 3.518  1.00 33.95 1 A 1 
HETATM 13 O O4  . LIG_A A 1 . ? -0.358 1.449 4.327  1.00 34.24 1 A 1 
HETATM 14 C C10 . LIG_A A 1 . ? 4.072  2.613 1.052  1.00 42.04 1 A 1 
HETATM 15 O O5  . LIG_A A 1 . ? 5.219  2.517 1.521  1.00 38.16 1 A 1 
HETATM 16 O O6  . LIG_A A 1 . ? 3.901  2.971 -0.126 1.00 34.18 1 A 1 
#
