# 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
#
_entry.id ligand
#
loop_
_atom_type.symbol
C 
N 
O 
S 
#
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_B
_chem_comp.mon_nstd_flag  ?
_chem_comp.name           ?
_chem_comp.pdbx_smiles    N[C@@H](CSCC/C=C(\\C)CC/C=C(\\C)CC/C=C(\\C)CCC=C(C)C)C(=O)OC
_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 @ 2026-04-15 11:14:08)"
_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 27.54
_ma_qa_metric_global.model_id     1
_ma_qa_metric_global.ordinal_id   1
#
_ma_qa_metric_local.label_asym_id B
_ma_qa_metric_local.label_comp_id LIG_B
_ma_qa_metric_local.label_seq_id  .
_ma_qa_metric_local.metric_id     2
_ma_qa_metric_local.metric_value  27.54
_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   B
_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       B
_pdbx_nonpoly_scheme.auth_seq_num  1
_pdbx_nonpoly_scheme.entity_id     1
_pdbx_nonpoly_scheme.mon_id        LIG_B
_pdbx_nonpoly_scheme.pdb_ins_code  .
_pdbx_nonpoly_scheme.pdb_seq_num   1
_pdbx_nonpoly_scheme.pdb_strand_id B
#
_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        B
#
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  N N1  . LIG_B B 1 . ? -8.748  3.795 4.428  1.00 36.19 1 B 1 
HETATM 2  C C1  . LIG_B B 1 . ? -8.824  3.140 3.118  1.00 9.58  1 B 1 
HETATM 3  C C2  . LIG_B B 1 . ? -7.576  2.355 2.797  1.00 17.61 1 B 1 
HETATM 4  S S1  . LIG_B B 1 . ? -6.257  2.644 3.832  1.00 14.82 1 B 1 
HETATM 5  C C3  . LIG_B B 1 . ? -4.856  2.157 2.943  1.00 28.07 1 B 1 
HETATM 6  C C4  . LIG_B B 1 . ? -3.607  2.251 3.731  1.00 29.84 1 B 1 
HETATM 7  C C5  . LIG_B B 1 . ? -2.416  1.990 2.966  1.00 40.32 1 B 1 
HETATM 8  C C6  . LIG_B B 1 . ? -1.190  2.084 3.470  1.00 33.37 1 B 1 
HETATM 9  C C7  . LIG_B B 1 . ? -0.973  2.450 4.892  1.00 52.84 1 B 1 
HETATM 10 C C8  . LIG_B B 1 . ? -0.050  1.847 2.615  1.00 43.87 1 B 1 
HETATM 11 C C9  . LIG_B B 1 . ? 1.264   2.033 3.138  1.00 53.14 1 B 1 
HETATM 12 C C10 . LIG_B B 1 . ? 2.314   1.875 2.192  1.00 48.86 1 B 1 
HETATM 13 C C11 . LIG_B B 1 . ? 3.625   2.080 2.453  1.00 32.26 1 B 1 
HETATM 14 C C12 . LIG_B B 1 . ? 4.068   2.455 3.814  1.00 52.17 1 B 1 
HETATM 15 C C13 . LIG_B B 1 . ? 4.599   1.971 1.380  1.00 29.51 1 B 1 
HETATM 16 C C14 . LIG_B B 1 . ? 5.989   2.287 1.676  1.00 24.72 1 B 1 
HETATM 17 C C15 . LIG_B B 1 . ? 6.809   2.418 0.467  1.00 23.10 1 B 1 
HETATM 18 C C16 . LIG_B B 1 . ? 8.104   2.746 0.425  1.00 14.37 1 B 1 
HETATM 19 C C17 . LIG_B B 1 . ? 8.901   2.916 1.658  1.00 33.24 1 B 1 
HETATM 20 C C18 . LIG_B B 1 . ? 8.766   3.007 -0.852 1.00 17.34 1 B 1 
HETATM 21 C C19 . LIG_B B 1 . ? 9.857   2.078 -1.214 1.00 17.80 1 B 1 
HETATM 22 C C20 . LIG_B B 1 . ? 10.466  2.451 -2.518 1.00 25.74 1 B 1 
HETATM 23 C C21 . LIG_B B 1 . ? 11.202  1.552 -3.235 1.00 11.80 1 B 1 
HETATM 24 C C22 . LIG_B B 1 . ? 11.353  0.194 -2.838 1.00 20.47 1 B 1 
HETATM 25 C C23 . LIG_B B 1 . ? 11.818  1.963 -4.478 1.00 17.22 1 B 1 
HETATM 26 C C24 . LIG_B B 1 . ? -9.997  2.284 3.070  1.00 11.17 1 B 1 
HETATM 27 O O1  . LIG_B B 1 . ? -10.382 1.668 4.088  1.00 25.84 1 B 1 
HETATM 28 O O2  . LIG_B B 1 . ? -10.619 2.210 1.892  1.00 17.68 1 B 1 
HETATM 29 C C25 . LIG_B B 1 . ? -11.797 1.430 1.748  1.00 15.82 1 B 1 
#
