# 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_adv-sub-smiles-test2
#
_entry.id adv-sub-smiles-test2
#
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    CCC[C@@H](O)CC\\C=C\\C=C\\C#CC#C\\C=C\\CO
_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 @ 2025-04-17 13:56:46)"
_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 27.33
_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  27.33
_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 . ? -5.146 1.912  -6.474 1.00 11.56 1 A 1 
HETATM 2  C C2  . LIG_A A 1 . ? -4.547 0.881  -5.586 1.00 13.68 1 A 1 
HETATM 3  C C3  . LIG_A A 1 . ? -3.645 1.475  -4.588 1.00 22.79 1 A 1 
HETATM 4  C C4  . LIG_A A 1 . ? -3.147 0.444  -3.650 1.00 15.27 1 A 1 
HETATM 5  O O1  . LIG_A A 1 . ? -2.504 -0.570 -4.299 1.00 43.53 1 A 1 
HETATM 6  C C5  . LIG_A A 1 . ? -2.354 1.061  -2.599 1.00 28.68 1 A 1 
HETATM 7  C C6  . LIG_A A 1 . ? -1.848 0.076  -1.650 1.00 19.27 1 A 1 
HETATM 8  C C7  . LIG_A A 1 . ? -1.307 0.698  -0.449 1.00 20.79 1 A 1 
HETATM 9  C C8  . LIG_A A 1 . ? -0.852 -0.238 0.529  1.00 25.16 1 A 1 
HETATM 10 C C9  . LIG_A A 1 . ? -0.396 0.395  1.765  1.00 26.30 1 A 1 
HETATM 11 C C10 . LIG_A A 1 . ? 0.085  -0.559 2.763  1.00 29.90 1 A 1 
HETATM 12 C C11 . LIG_A A 1 . ? 0.525  0.074  3.990  1.00 29.31 1 A 1 
HETATM 13 C C12 . LIG_A A 1 . ? 1.051  -0.836 4.987  1.00 39.88 1 A 1 
HETATM 14 C C13 . LIG_A A 1 . ? 1.508  -0.202 6.223  1.00 32.81 1 A 1 
HETATM 15 C C14 . LIG_A A 1 . ? 2.071  -1.122 7.212  1.00 28.55 1 A 1 
HETATM 16 C C15 . LIG_A A 1 . ? 2.529  -0.456 8.443  1.00 32.64 1 A 1 
HETATM 17 C C16 . LIG_A A 1 . ? 3.131  -1.409 9.397  1.00 34.67 1 A 1 
HETATM 18 C C17 . LIG_A A 1 . ? 3.489  -0.785 10.678 1.00 28.35 1 A 1 
HETATM 19 O O2  . LIG_A A 1 . ? 4.109  0.411  10.593 1.00 36.06 1 A 1 
#
