# 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_anxious-lion-basic-sub
#
_entry.id anxious-lion-basic-sub
#
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        "C27 H33 N9 O15 P2"
_chem_comp.formula_weight 785.550
_chem_comp.id             FAD
_chem_comp.mon_nstd_flag  .
_chem_comp.name           "FLAVIN-ADENINE DINUCLEOTIDE"
_chem_comp.pdbx_smiles    Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
_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 
#
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 @ 2025-04-17 13:29:03)"
_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 39.08
_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 FAD . 2 39.49 1 1 
B FAD . 2 38.67 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 FAD . 1 A 
B 1 2 FAD . 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   P PA    . FAD A 1 . ? 6.137  3.721  4.043  1.00 33.02 1 A 1 
HETATM 2   O O1A   . FAD A 1 . ? 5.479  3.227  5.295  1.00 38.03 1 A 1 
HETATM 3   O O2A   . FAD A 1 . ? 7.089  4.868  4.156  1.00 33.72 1 A 1 
HETATM 4   O O5B   . FAD A 1 . ? 5.000  4.146  3.033  1.00 29.76 1 A 1 
HETATM 5   C C5B   . FAD A 1 . ? 5.263  4.332  1.677  1.00 30.61 1 A 1 
HETATM 6   C C4B   . FAD A 1 . ? 3.992  4.800  1.010  1.00 32.58 1 A 1 
HETATM 7   O O4B   . FAD A 1 . ? 2.945  3.850  1.256  1.00 37.49 1 A 1 
HETATM 8   C C3B   . FAD A 1 . ? 3.579  6.161  1.562  1.00 28.51 1 A 1 
HETATM 9   O O3B   . FAD A 1 . ? 3.351  7.079  0.507  1.00 23.54 1 A 1 
HETATM 10  C C2B   . FAD A 1 . ? 2.296  5.872  2.340  1.00 28.89 1 A 1 
HETATM 11  O O2B   . FAD A 1 . ? 1.325  6.886  2.158  1.00 20.05 1 A 1 
HETATM 12  C C1B   . FAD A 1 . ? 1.806  4.548  1.755  1.00 30.12 1 A 1 
HETATM 13  N N9A   . FAD A 1 . ? 1.178  3.712  2.752  1.00 41.49 1 A 1 
HETATM 14  C C8A   . FAD A 1 . ? 1.692  3.441  3.983  1.00 34.38 1 A 1 
HETATM 15  N N7A   . FAD A 1 . ? 0.868  2.662  4.627  1.00 31.05 1 A 1 
HETATM 16  C C5A   . FAD A 1 . ? -0.196 2.452  3.823  1.00 41.96 1 A 1 
HETATM 17  C C6A   . FAD A 1 . ? -1.379 1.717  3.957  1.00 32.41 1 A 1 
HETATM 18  N N6A   . FAD A 1 . ? -1.667 1.031  5.059  1.00 29.47 1 A 1 
HETATM 19  N N1A   . FAD A 1 . ? -2.223 1.714  2.951  1.00 35.41 1 A 1 
HETATM 20  C C2A   . FAD A 1 . ? -1.995 2.383  1.820  1.00 30.95 1 A 1 
HETATM 21  N N3A   . FAD A 1 . ? -0.895 3.091  1.633  1.00 34.19 1 A 1 
HETATM 22  C C4A   . FAD A 1 . ? -0.012 3.122  2.628  1.00 41.07 1 A 1 
HETATM 23  N N1    . FAD A 1 . ? 3.336  -1.840 0.028  1.00 46.08 1 A 1 
HETATM 24  C C2    . FAD A 1 . ? 3.023  -1.540 -1.240 1.00 40.56 1 A 1 
HETATM 25  O O2    . FAD A 1 . ? 3.745  -0.779 -1.876 1.00 31.55 1 A 1 
HETATM 26  N N3    . FAD A 1 . ? 1.918  -2.081 -1.813 1.00 41.63 1 A 1 
HETATM 27  C C4    . FAD A 1 . ? 1.093  -2.929 -1.173 1.00 43.60 1 A 1 
HETATM 28  O O4    . FAD A 1 . ? 0.124  -3.415 -1.714 1.00 38.14 1 A 1 
HETATM 29  C C4X   . FAD A 1 . ? 1.408  -3.267 0.169  1.00 52.97 1 A 1 
HETATM 30  N N5    . FAD A 1 . ? 0.639  -4.105 0.869  1.00 43.28 1 A 1 
HETATM 31  C C5X   . FAD A 1 . ? 0.951  -4.423 2.140  1.00 49.32 1 A 1 
HETATM 32  C C6    . FAD A 1 . ? 0.146  -5.301 2.842  1.00 43.97 1 A 1 
HETATM 33  C C7    . FAD A 1 . ? 0.449  -5.645 4.143  1.00 47.43 1 A 1 
HETATM 34  C C7M   . FAD A 1 . ? -0.441 -6.604 4.879  1.00 42.37 1 A 1 
HETATM 35  C C8    . FAD A 1 . ? 1.574  -5.112 4.768  1.00 46.44 1 A 1 
HETATM 36  C C8M   . FAD A 1 . ? 1.942  -5.468 6.175  1.00 44.72 1 A 1 
HETATM 37  C C9    . FAD A 1 . ? 2.387  -4.224 4.082  1.00 41.16 1 A 1 
HETATM 38  C C9A   . FAD A 1 . ? 2.082  -3.874 2.769  1.00 52.52 1 A 1 
HETATM 39  N N10   . FAD A 1 . ? 2.869  -2.987 2.047  1.00 51.24 1 A 1 
HETATM 40  C C10   . FAD A 1 . ? 2.557  -2.684 0.753  1.00 50.90 1 A 1 
HETATM 41  C "C1'" . FAD A 1 . ? 3.968  -2.345 2.736  1.00 40.99 1 A 1 
HETATM 42  C "C2'" . FAD A 1 . ? 5.313  -2.598 2.194  1.00 46.09 1 A 1 
HETATM 43  O "O2'" . FAD A 1 . ? 5.823  -3.747 2.824  1.00 52.16 1 A 1 
HETATM 44  C "C3'" . FAD A 1 . ? 6.140  -1.341 2.441  1.00 46.88 1 A 1 
HETATM 45  O "O3'" . FAD A 1 . ? 5.414  -0.211 1.930  1.00 52.65 1 A 1 
HETATM 46  C "C4'" . FAD A 1 . ? 7.478  -1.407 1.770  1.00 44.23 1 A 1 
HETATM 47  O "O4'" . FAD A 1 . ? 8.253  -2.423 2.408  1.00 51.99 1 A 1 
HETATM 48  C "C5'" . FAD A 1 . ? 8.175  -0.075 1.858  1.00 44.92 1 A 1 
HETATM 49  O "O5'" . FAD A 1 . ? 8.071  0.430  3.136  1.00 36.13 1 A 1 
HETATM 50  P P     . FAD A 1 . ? 8.274  1.961  3.496  1.00 36.92 1 A 1 
HETATM 51  O O1P   . FAD A 1 . ? 8.662  2.049  4.923  1.00 42.01 1 A 1 
HETATM 52  O O2P   . FAD A 1 . ? 9.152  2.626  2.475  1.00 39.37 1 A 1 
HETATM 53  O O3P   . FAD A 1 . ? 6.806  2.527  3.292  1.00 32.08 1 A 1 
HETATM 54  P PA    . FAD B 2 . ? -9.081 -2.028 0.213  1.00 29.19 1 B 1 
HETATM 55  O O1A   . FAD B 2 . ? -9.773 -1.192 -0.800 1.00 38.21 1 B 1 
HETATM 56  O O2A   . FAD B 2 . ? -9.912 -2.963 1.012  1.00 31.18 1 B 1 
HETATM 57  O O5B   . FAD B 2 . ? -8.292 -1.088 1.178  1.00 29.06 1 B 1 
HETATM 58  C C5B   . FAD B 2 . ? -7.259 -0.344 0.699  1.00 26.72 1 B 1 
HETATM 59  C C4B   . FAD B 2 . ? -6.404 0.013  1.883  1.00 28.87 1 B 1 
HETATM 60  O O4B   . FAD B 2 . ? -5.536 1.068  1.490  1.00 36.66 1 B 1 
HETATM 61  C C3B   . FAD B 2 . ? -7.276 0.485  3.044  1.00 25.47 1 B 1 
HETATM 62  O O3B   . FAD B 2 . ? -7.305 -0.503 4.042  1.00 19.45 1 B 1 
HETATM 63  C C2B   . FAD B 2 . ? -6.609 1.752  3.538  1.00 26.21 1 B 1 
HETATM 64  O O2B   . FAD B 2 . ? -5.933 1.527  4.773  1.00 20.50 1 B 1 
HETATM 65  C C1B   . FAD B 2 . ? -5.597 2.063  2.490  1.00 27.60 1 B 1 
HETATM 66  N N9A   . FAD B 2 . ? -5.871 3.346  1.853  1.00 37.72 1 B 1 
HETATM 67  C C8A   . FAD B 2 . ? -6.892 3.614  0.996  1.00 31.18 1 B 1 
HETATM 68  N N7A   . FAD B 2 . ? -6.826 4.867  0.618  1.00 28.48 1 B 1 
HETATM 69  C C5A   . FAD B 2 . ? -5.769 5.409  1.233  1.00 37.14 1 B 1 
HETATM 70  C C6A   . FAD B 2 . ? -5.189 6.685  1.221  1.00 33.28 1 B 1 
HETATM 71  N N6A   . FAD B 2 . ? -5.686 7.689  0.476  1.00 32.25 1 B 1 
HETATM 72  N N1A   . FAD B 2 . ? -4.112 6.882  1.966  1.00 35.20 1 B 1 
HETATM 73  C C2A   . FAD B 2 . ? -3.572 5.912  2.724  1.00 30.96 1 B 1 
HETATM 74  N N3A   . FAD B 2 . ? -4.077 4.688  2.774  1.00 34.35 1 B 1 
HETATM 75  C C4A   . FAD B 2 . ? -5.153 4.445  2.033  1.00 37.64 1 B 1 
HETATM 76  N N1    . FAD B 2 . ? -1.351 -2.189 3.883  1.00 45.75 1 B 1 
HETATM 77  C C2    . FAD B 2 . ? -0.885 -2.504 5.098  1.00 40.50 1 B 1 
HETATM 78  O O2    . FAD B 2 . ? -1.570 -3.194 5.844  1.00 30.16 1 B 1 
HETATM 79  N N3    . FAD B 2 . ? 0.337  -2.046 5.493  1.00 39.41 1 B 1 
HETATM 80  C C4    . FAD B 2 . ? 1.130  -1.277 4.726  1.00 41.33 1 B 1 
HETATM 81  O O4    . FAD B 2 . ? 2.211  -0.884 5.117  1.00 29.04 1 B 1 
HETATM 82  C C4X   . FAD B 2 . ? 0.660  -0.937 3.440  1.00 53.04 1 B 1 
HETATM 83  N N5    . FAD B 2 . ? 1.395  -0.174 2.628  1.00 45.99 1 B 1 
HETATM 84  C C5X   . FAD B 2 . ? 0.945  0.149  1.408  1.00 54.29 1 B 1 
HETATM 85  C C6    . FAD B 2 . ? 1.721  0.936  0.581  1.00 42.67 1 B 1 
HETATM 86  C C7    . FAD B 2 . ? 1.286  1.283  -0.672 1.00 50.29 1 B 1 
HETATM 87  C C7M   . FAD B 2 . ? 2.155  2.139  -1.554 1.00 42.74 1 B 1 
HETATM 88  C C8    . FAD B 2 . ? 0.056  0.850  -1.136 1.00 54.69 1 B 1 
HETATM 89  C C8M   . FAD B 2 . ? -0.450 1.212  -2.504 1.00 43.91 1 B 1 
HETATM 90  C C9    . FAD B 2 . ? -0.747 0.062  -0.323 1.00 45.81 1 B 1 
HETATM 91  C C9A   . FAD B 2 . ? -0.314 -0.296 0.956  1.00 53.91 1 B 1 
HETATM 92  N N10   . FAD B 2 . ? -1.093 -1.087 1.809  1.00 52.40 1 B 1 
HETATM 93  C C10   . FAD B 2 . ? -0.617 -1.420 3.040  1.00 52.41 1 B 1 
HETATM 94  C "C1'" . FAD B 2 . ? -2.450 -1.486 1.403  1.00 43.56 1 B 1 
HETATM 95  C "C2'" . FAD B 2 . ? -2.656 -2.933 1.112  1.00 38.35 1 B 1 
HETATM 96  O "O2'" . FAD B 2 . ? -2.232 -3.170 -0.215 1.00 49.95 1 B 1 
HETATM 97  C "C3'" . FAD B 2 . ? -4.142 -3.277 1.308  1.00 43.61 1 B 1 
HETATM 98  O "O3'" . FAD B 2 . ? -4.618 -2.750 2.556  1.00 51.41 1 B 1 
HETATM 99  C "C4'" . FAD B 2 . ? -4.414 -4.755 1.309  1.00 39.69 1 B 1 
HETATM 100 O "O4'" . FAD B 2 . ? -3.662 -5.400 0.286  1.00 50.80 1 B 1 
HETATM 101 C "C5'" . FAD B 2 . ? -5.896 -4.996 1.079  1.00 48.56 1 B 1 
HETATM 102 O "O5'" . FAD B 2 . ? -6.211 -4.503 -0.177 1.00 40.30 1 B 1 
HETATM 103 P P     . FAD B 2 . ? -7.682 -4.301 -0.722 1.00 33.81 1 B 1 
HETATM 104 O O1P   . FAD B 2 . ? -7.660 -4.477 -2.207 1.00 40.08 1 B 1 
HETATM 105 O O2P   . FAD B 2 . ? -8.623 -5.132 0.070  1.00 41.22 1 B 1 
HETATM 106 O O3P   . FAD B 2 . ? -7.888 -2.764 -0.455 1.00 32.68 1 B 1 
#
