# 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_alphafold3-public-test2
#
_entry.id alphafold3-public-test2
#
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 O14 P3"
_chem_comp.formula_weight 523.180
_chem_comp.id             GTP
_chem_comp.mon_nstd_flag  .
_chem_comp.name           "GUANOSINE-5'-TRIPHOSPHATE"
_chem_comp.pdbx_smiles    NC1=Nc2n(cnc2C(=O)N1)[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 14:59:45)"
_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 36.39
_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   L
_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       L
_pdbx_nonpoly_scheme.auth_seq_num  1
_pdbx_nonpoly_scheme.entity_id     1
_pdbx_nonpoly_scheme.mon_id        GTP
_pdbx_nonpoly_scheme.pdb_ins_code  .
_pdbx_nonpoly_scheme.pdb_seq_num   1
_pdbx_nonpoly_scheme.pdb_strand_id L
#
_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        L
#
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    . GTP L 1 . ? -5.421 -0.832 4.592  1.00 12.95 1 L 1 
HETATM 2  O O1G   . GTP L 1 . ? -5.093 -0.403 5.981  1.00 19.64 1 L 1 
HETATM 3  O O2G   . GTP L 1 . ? -5.050 -2.261 4.327  1.00 21.36 1 L 1 
HETATM 4  O O3G   . GTP L 1 . ? -6.827 -0.518 4.197  1.00 15.85 1 L 1 
HETATM 5  O O3B   . GTP L 1 . ? -4.504 0.025  3.647  1.00 18.37 1 L 1 
HETATM 6  P PB    . GTP L 1 . ? -2.933 0.028  3.845  1.00 20.75 1 L 1 
HETATM 7  O O1B   . GTP L 1 . ? -2.555 1.019  4.856  1.00 20.45 1 L 1 
HETATM 8  O O2B   . GTP L 1 . ? -2.468 -1.360 4.033  1.00 17.57 1 L 1 
HETATM 9  O O3A   . GTP L 1 . ? -2.465 0.533  2.432  1.00 25.64 1 L 1 
HETATM 10 P PA    . GTP L 1 . ? -1.030 0.117  1.890  1.00 33.38 1 L 1 
HETATM 11 O O1A   . GTP L 1 . ? -0.012 0.938  2.512  1.00 36.76 1 L 1 
HETATM 12 O O2A   . GTP L 1 . ? -0.950 -1.349 1.914  1.00 34.91 1 L 1 
HETATM 13 O "O5'" . GTP L 1 . ? -1.146 0.578  0.380  1.00 32.75 1 L 1 
HETATM 14 C "C5'" . GTP L 1 . ? -2.005 -0.078 -0.483 1.00 40.67 1 L 1 
HETATM 15 C "C4'" . GTP L 1 . ? -1.252 -0.592 -1.675 1.00 39.65 1 L 1 
HETATM 16 O "O4'" . GTP L 1 . ? -0.848 0.510  -2.456 1.00 29.11 1 L 1 
HETATM 17 C "C3'" . GTP L 1 . ? 0.010  -1.317 -1.201 1.00 44.47 1 L 1 
HETATM 18 O "O3'" . GTP L 1 . ? -0.028 -2.569 -1.791 1.00 35.74 1 L 1 
HETATM 19 C "C2'" . GTP L 1 . ? 1.171  -0.525 -1.758 1.00 43.43 1 L 1 
HETATM 20 O "O2'" . GTP L 1 . ? 2.107  -1.348 -2.345 1.00 44.00 1 L 1 
HETATM 21 C "C1'" . GTP L 1 . ? 0.493  0.328  -2.805 1.00 45.30 1 L 1 
HETATM 22 N N9    . GTP L 1 . ? 1.132  1.619  -2.947 1.00 51.45 1 L 1 
HETATM 23 C C8    . GTP L 1 . ? 1.393  2.549  -2.001 1.00 50.12 1 L 1 
HETATM 24 N N7    . GTP L 1 . ? 1.984  3.569  -2.572 1.00 41.53 1 L 1 
HETATM 25 C C5    . GTP L 1 . ? 2.105  3.294  -3.881 1.00 49.19 1 L 1 
HETATM 26 C C6    . GTP L 1 . ? 2.642  3.992  -4.965 1.00 51.43 1 L 1 
HETATM 27 O O6    . GTP L 1 . ? 3.124  5.099  -4.847 1.00 47.69 1 L 1 
HETATM 28 N N1    . GTP L 1 . ? 2.592  3.385  -6.156 1.00 56.56 1 L 1 
HETATM 29 C C2    . GTP L 1 . ? 2.072  2.183  -6.337 1.00 46.89 1 L 1 
HETATM 30 N N2    . GTP L 1 . ? 2.073  1.664  -7.566 1.00 49.92 1 L 1 
HETATM 31 N N3    . GTP L 1 . ? 1.542  1.477  -5.347 1.00 40.33 1 L 1 
HETATM 32 C C4    . GTP L 1 . ? 1.568  2.051  -4.141 1.00 46.77 1 L 1 
#
