# 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_af3justtwolig
#
_entry.id af3justtwolig
#
loop_
_atom_type.symbol
C 
N 
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
#
loop_
_chem_comp.formula
_chem_comp.formula_weight
_chem_comp.id
_chem_comp.mon_nstd_flag
_chem_comp.name
_chem_comp.pdbx_smiles
_chem_comp.pdbx_synonyms
_chem_comp.type
? ? LIG_A ? ? CC[C@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)N(CCc5ccc(cc5)OC)C4=CC=CC=C34)C ? non-polymer 
? ? LIG_B ? ? CC[C@H]1CN([C@H]2CC3=C(C(=O)C[C@@H]1[C@@H]2C(=O)OC)N(CCc5ccc(cc5)OC)C4=CC=CC=C34)C ? 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 
#
loop_
_entity.id
_entity.pdbx_description
_entity.type
1 . non-polymer 
2 . 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 @ 2026-01-21 15:14:06)"
_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 70.60
_ma_qa_metric_global.model_id     1
_ma_qa_metric_global.ordinal_id   1
#
loop_
_ma_qa_metric_local.label_asym_id
_ma_qa_metric_local.label_comp_id
_ma_qa_metric_local.label_seq_id
_ma_qa_metric_local.metric_id
_ma_qa_metric_local.metric_value
_ma_qa_metric_local.model_id
_ma_qa_metric_local.ordinal_id
A LIG_A . 2 70.33 1 1 
B LIG_B . 2 70.88 1 2 
#
_ma_software_group.group_id    1
_ma_software_group.ordinal_id  1
_ma_software_group.software_id 1
#
loop_
_ma_target_entity.data_id
_ma_target_entity.entity_id
_ma_target_entity.origin
1 1 . 
1 2 . 
#
loop_
_ma_target_entity_instance.asym_id
_ma_target_entity_instance.details
_ma_target_entity_instance.entity_id
A . 1 
B . 2 
#
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 ?                                                                              
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.auth_seq_num
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.pdb_ins_code
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.pdb_strand_id
A 1 1 LIG_A . 1 A 
B 1 2 LIG_B . 1 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)"
#
loop_
_struct_asym.entity_id
_struct_asym.id
1 A 
2 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  C C1  . LIG_A A 1 . ? 1.994  2.737  -5.396 1.00 71.63 1 A 1 
HETATM 2  C C2  . LIG_A A 1 . ? 1.614  1.515  -4.609 1.00 69.88 1 A 1 
HETATM 3  C C3  . LIG_A A 1 . ? 2.607  1.186  -3.522 1.00 69.91 1 A 1 
HETATM 4  C C4  . LIG_A A 1 . ? 2.460  -0.240 -3.163 1.00 71.09 1 A 1 
HETATM 5  N N1  . LIG_A A 1 . ? 2.940  -0.712 -1.906 1.00 71.39 1 A 1 
HETATM 6  C C5  . LIG_A A 1 . ? 2.591  0.123  -0.781 1.00 71.94 1 A 1 
HETATM 7  C C6  . LIG_A A 1 . ? 1.102  0.126  -0.435 1.00 72.61 1 A 1 
HETATM 8  C C7  . LIG_A A 1 . ? 0.747  1.172  0.593  1.00 76.87 1 A 1 
HETATM 9  C C8  . LIG_A A 1 . ? 0.609  2.575  0.417  1.00 76.47 1 A 1 
HETATM 10 C C9  . LIG_A A 1 . ? 0.834  3.347  -0.804 1.00 76.18 1 A 1 
HETATM 11 O O1  . LIG_A A 1 . ? 0.809  4.594  -0.844 1.00 76.10 1 A 1 
HETATM 12 C C10 . LIG_A A 1 . ? 1.111  2.628  -2.092 1.00 74.64 1 A 1 
HETATM 13 C C11 . LIG_A A 1 . ? 2.506  2.118  -2.307 1.00 71.47 1 A 1 
HETATM 14 C C12 . LIG_A A 1 . ? 3.136  1.533  -1.059 1.00 69.34 1 A 1 
HETATM 15 C C13 . LIG_A A 1 . ? 4.585  1.552  -1.074 1.00 67.69 1 A 1 
HETATM 16 O O2  . LIG_A A 1 . ? 5.255  0.656  -0.676 1.00 68.71 1 A 1 
HETATM 17 O O3  . LIG_A A 1 . ? 5.132  2.673  -1.509 1.00 65.13 1 A 1 
HETATM 18 C C14 . LIG_A A 1 . ? 6.567  2.779  -1.386 1.00 61.78 1 A 1 
HETATM 19 N N2  . LIG_A A 1 . ? 0.233  3.121  1.580  1.00 78.10 1 A 1 
HETATM 20 C C15 . LIG_A A 1 . ? -0.001 4.517  1.880  1.00 75.92 1 A 1 
HETATM 21 C C16 . LIG_A A 1 . ? 1.287  5.173  2.304  1.00 73.54 1 A 1 
HETATM 22 C C17 . LIG_A A 1 . ? 1.131  6.651  2.574  1.00 65.98 1 A 1 
HETATM 23 C C18 . LIG_A A 1 . ? 0.962  7.107  3.885  1.00 65.61 1 A 1 
HETATM 24 C C19 . LIG_A A 1 . ? 0.835  8.456  4.140  1.00 62.14 1 A 1 
HETATM 25 C C20 . LIG_A A 1 . ? 0.866  9.345  3.098  1.00 59.03 1 A 1 
HETATM 26 C C21 . LIG_A A 1 . ? 1.018  8.919  1.802  1.00 59.52 1 A 1 
HETATM 27 C C22 . LIG_A A 1 . ? 1.151  7.568  1.535  1.00 63.15 1 A 1 
HETATM 28 O O4  . LIG_A A 1 . ? 0.751  10.696 3.298  1.00 59.58 1 A 1 
HETATM 29 C C23 . LIG_A A 1 . ? 0.898  11.272 4.571  1.00 52.88 1 A 1 
HETATM 30 C C24 . LIG_A A 1 . ? 0.149  2.092  2.499  1.00 77.23 1 A 1 
HETATM 31 C C25 . LIG_A A 1 . ? -0.186 2.112  3.842  1.00 75.27 1 A 1 
HETATM 32 C C26 . LIG_A A 1 . ? -0.185 0.936  4.533  1.00 76.75 1 A 1 
HETATM 33 C C27 . LIG_A A 1 . ? 0.141  -0.259 3.922  1.00 76.46 1 A 1 
HETATM 34 C C28 . LIG_A A 1 . ? 0.477  -0.307 2.595  1.00 75.60 1 A 1 
HETATM 35 C C29 . LIG_A A 1 . ? 0.469  0.878  1.908  1.00 76.76 1 A 1 
HETATM 36 C C30 . LIG_A A 1 . ? 2.666  -2.149 -1.625 1.00 75.38 1 A 1 
HETATM 37 C C1  . LIG_B B 2 . ? 0.194  -7.049 -2.406 1.00 76.47 1 B 1 
HETATM 38 C C2  . LIG_B B 2 . ? 0.080  -6.421 -1.054 1.00 75.42 1 B 1 
HETATM 39 C C3  . LIG_B B 2 . ? -1.360 -6.141 -0.696 1.00 75.12 1 B 1 
HETATM 40 C C4  . LIG_B B 2 . ? -1.491 -6.104 0.795  1.00 76.94 1 B 1 
HETATM 41 N N1  . LIG_B B 2 . ? -2.644 -5.480 1.364  1.00 75.78 1 B 1 
HETATM 42 C C5  . LIG_B B 2 . ? -2.966 -4.202 0.787  1.00 74.96 1 B 1 
HETATM 43 C C6  . LIG_B B 2 . ? -1.950 -3.112 1.110  1.00 73.76 1 B 1 
HETATM 44 C C7  . LIG_B B 2 . ? -2.211 -1.831 0.347  1.00 75.45 1 B 1 
HETATM 45 C C8  . LIG_B B 2 . ? -1.931 -1.535 -1.020 1.00 74.88 1 B 1 
HETATM 46 C C9  . LIG_B B 2 . ? -1.342 -2.435 -2.023 1.00 74.79 1 B 1 
HETATM 47 O O1  . LIG_B B 2 . ? -1.158 -2.101 -3.206 1.00 74.32 1 B 1 
HETATM 48 C C10 . LIG_B B 2 . ? -0.885 -3.826 -1.626 1.00 74.84 1 B 1 
HETATM 49 C C11 . LIG_B B 2 . ? -1.924 -4.891 -1.392 1.00 75.55 1 B 1 
HETATM 50 C C12 . LIG_B B 2 . ? -3.188 -4.408 -0.727 1.00 73.09 1 B 1 
HETATM 51 C C13 . LIG_B B 2 . ? -4.308 -5.273 -1.038 1.00 71.15 1 B 1 
HETATM 52 O O2  . LIG_B B 2 . ? -5.178 -5.530 -0.267 1.00 69.38 1 B 1 
HETATM 53 O O3  . LIG_B B 2 . ? -4.308 -5.744 -2.290 1.00 66.45 1 B 1 
HETATM 54 C C14 . LIG_B B 2 . ? -5.448 -6.523 -2.679 1.00 63.36 1 B 1 
HETATM 55 N N2  . LIG_B B 2 . ? -2.281 -0.255 -1.251 1.00 76.77 1 B 1 
HETATM 56 C C15 . LIG_B B 2 . ? -2.230 0.465  -2.495 1.00 75.43 1 B 1 
HETATM 57 C C16 . LIG_B B 2 . ? -3.429 0.138  -3.324 1.00 71.82 1 B 1 
HETATM 58 C C17 . LIG_B B 2 . ? -3.513 0.968  -4.585 1.00 62.52 1 B 1 
HETATM 59 C C18 . LIG_B B 2 . ? -2.394 1.542  -5.198 1.00 65.14 1 B 1 
HETATM 60 C C19 . LIG_B B 2 . ? -2.542 2.307  -6.334 1.00 58.69 1 B 1 
HETATM 61 C C20 . LIG_B B 2 . ? -3.792 2.517  -6.845 1.00 55.55 1 B 1 
HETATM 62 C C21 . LIG_B B 2 . ? -4.898 1.959  -6.249 1.00 56.85 1 B 1 
HETATM 63 C C22 . LIG_B B 2 . ? -4.755 1.184  -5.127 1.00 62.09 1 B 1 
HETATM 64 O O4  . LIG_B B 2 . ? -4.020 3.291  -7.931 1.00 59.27 1 B 1 
HETATM 65 C C23 . LIG_B B 2 . ? -3.150 3.292  -9.035 1.00 47.93 1 B 1 
HETATM 66 C C24 . LIG_B B 2 . ? -2.775 0.263  -0.068 1.00 76.24 1 B 1 
HETATM 67 C C25 . LIG_B B 2 . ? -3.253 1.528  0.226  1.00 74.97 1 B 1 
HETATM 68 C C26 . LIG_B B 2 . ? -3.699 1.774  1.497  1.00 77.51 1 B 1 
HETATM 69 C C27 . LIG_B B 2 . ? -3.688 0.794  2.470  1.00 78.28 1 B 1 
HETATM 70 C C28 . LIG_B B 2 . ? -3.219 -0.459 2.203  1.00 77.33 1 B 1 
HETATM 71 C C29 . LIG_B B 2 . ? -2.761 -0.701 0.928  1.00 75.77 1 B 1 
HETATM 72 C C30 . LIG_B B 2 . ? -2.655 -5.427 2.852  1.00 77.77 1 B 1 
#
