# 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_ligand-only
#
_entry.id ligand-only
#
loop_
_atom_type.symbol
C 
N 
O 
P 
#
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        "C10 H16 N5 O13 P3"
_chem_comp.formula_weight 507.181
_chem_comp.id             ATP
_chem_comp.mon_nstd_flag  .
_chem_comp.name           "ADENOSINE-5'-TRIPHOSPHATE"
_chem_comp.pdbx_smiles    Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
_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 (3.0.0 @ 2025-01-24 12:29:58)"
_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 28.97
_ma_qa_metric_global.model_id     1
_ma_qa_metric_global.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        ATP
_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  P PG    . ATP A 1 . ? -6.503 -1.026 2.937  1.00 10.11 1 A 1 
HETATM 2  O O1G   . ATP A 1 . ? -6.287 -1.072 4.407  1.00 15.14 1 A 1 
HETATM 3  O O2G   . ATP A 1 . ? -6.516 -2.378 2.301  1.00 15.64 1 A 1 
HETATM 4  O O3G   . ATP A 1 . ? -7.663 -0.185 2.516  1.00 13.51 1 A 1 
HETATM 5  P PB    . ATP A 1 . ? -3.778 -0.850 2.619  1.00 16.04 1 A 1 
HETATM 6  O O1B   . ATP A 1 . ? -3.771 -2.306 2.584  1.00 14.44 1 A 1 
HETATM 7  O O2B   . ATP A 1 . ? -3.188 -0.177 3.777  1.00 11.78 1 A 1 
HETATM 8  O O3B   . ATP A 1 . ? -5.243 -0.297 2.380  1.00 15.40 1 A 1 
HETATM 9  P PA    . ATP A 1 . ? -2.325 1.044  1.202  1.00 23.86 1 A 1 
HETATM 10 O O1A   . ATP A 1 . ? -1.855 1.458  2.483  1.00 26.15 1 A 1 
HETATM 11 O O2A   . ATP A 1 . ? -3.069 1.936  0.298  1.00 25.69 1 A 1 
HETATM 12 O O3A   . ATP A 1 . ? -3.106 -0.358 1.323  1.00 17.94 1 A 1 
HETATM 13 O "O5'" . ATP A 1 . ? -1.067 0.508  0.409  1.00 20.87 1 A 1 
HETATM 14 C "C5'" . ATP A 1 . ? -1.259 -0.295 -0.695 1.00 27.11 1 A 1 
HETATM 15 C "C4'" . ATP A 1 . ? 0.050  -0.799 -1.211 1.00 28.03 1 A 1 
HETATM 16 O "O4'" . ATP A 1 . ? 0.452  0.030  -2.264 1.00 21.80 1 A 1 
HETATM 17 C "C3'" . ATP A 1 . ? 1.117  -0.714 -0.132 1.00 34.35 1 A 1 
HETATM 18 O "O3'" . ATP A 1 . ? 1.564  -1.995 0.070  1.00 27.91 1 A 1 
HETATM 19 C "C2'" . ATP A 1 . ? 2.247  0.085  -0.725 1.00 31.94 1 A 1 
HETATM 20 O "O2'" . ATP A 1 . ? 3.446  -0.579 -0.694 1.00 33.47 1 A 1 
HETATM 21 C "C1'" . ATP A 1 . ? 1.808  0.306  -2.134 1.00 38.63 1 A 1 
HETATM 22 N N9    . ATP A 1 . ? 2.046  1.659  -2.572 1.00 46.09 1 A 1 
HETATM 23 C C8    . ATP A 1 . ? 1.862  2.787  -1.882 1.00 43.80 1 A 1 
HETATM 24 N N7    . ATP A 1 . ? 2.194  3.809  -2.626 1.00 39.50 1 A 1 
HETATM 25 C C5    . ATP A 1 . ? 2.597  3.337  -3.801 1.00 39.82 1 A 1 
HETATM 26 C C6    . ATP A 1 . ? 3.057  3.906  -4.979 1.00 45.07 1 A 1 
HETATM 27 N N6    . ATP A 1 . ? 3.179  5.211  -5.127 1.00 48.62 1 A 1 
HETATM 28 N N1    . ATP A 1 . ? 3.367  3.112  -5.974 1.00 53.75 1 A 1 
HETATM 29 C C2    . ATP A 1 . ? 3.279  1.832  -5.896 1.00 37.25 1 A 1 
HETATM 30 N N3    . ATP A 1 . ? 2.854  1.186  -4.832 1.00 34.08 1 A 1 
HETATM 31 C C4    . ATP A 1 . ? 2.513  1.949  -3.784 1.00 40.29 1 A 1 
#
