# 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_chitine8
#
_entry.id chitine8
#
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
#
_chem_comp.formula        ?
_chem_comp.formula_weight ?
_chem_comp.id             LIG_A
_chem_comp.mon_nstd_flag  ?
_chem_comp.name           ?
_chem_comp.pdbx_smiles    CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8NC(=O)C)[C@H](O)[C@H]7NC(=O)C)[C@H](O)[C@H]6NC(=O)C)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H]4NC(=O)C)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2NC(=O)C)[C@@H]1O
_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 @ 2026-08-21 11:37:02)"
_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 80.87
_ma_qa_metric_global.model_id     1
_ma_qa_metric_global.ordinal_id   1
#
_ma_qa_metric_local.label_asym_id A
_ma_qa_metric_local.label_comp_id LIG_A
_ma_qa_metric_local.label_seq_id  .
_ma_qa_metric_local.metric_id     2
_ma_qa_metric_local.metric_value  80.87
_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   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        LIG_A
_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   C C1  . LIG_A A 1 . ? -5.514 -18.925 6.787   1.00 47.10 1 A 1 
HETATM 2   C C2  . LIG_A A 1 . ? -6.014 -17.707 7.516   1.00 37.44 1 A 1 
HETATM 3   O O1  . LIG_A A 1 . ? -7.110 -17.262 7.312   1.00 50.63 1 A 1 
HETATM 4   N N1  . LIG_A A 1 . ? -5.183 -17.177 8.408   1.00 66.49 1 A 1 
HETATM 5   C C3  . LIG_A A 1 . ? -5.528 -15.993 9.148   1.00 65.42 1 A 1 
HETATM 6   C C4  . LIG_A A 1 . ? -5.613 -16.285 10.594  1.00 58.98 1 A 1 
HETATM 7   O O2  . LIG_A A 1 . ? -5.793 -17.406 11.056  1.00 45.92 1 A 1 
HETATM 8   O O3  . LIG_A A 1 . ? -5.792 -15.197 11.445  1.00 50.88 1 A 1 
HETATM 9   C C5  . LIG_A A 1 . ? -4.817 -14.132 11.246  1.00 72.15 1 A 1 
HETATM 10  C C6  . LIG_A A 1 . ? -5.167 -13.017 12.207  1.00 74.13 1 A 1 
HETATM 11  O O4  . LIG_A A 1 . ? -6.450 -12.544 11.926  1.00 68.74 1 A 1 
HETATM 12  C C7  . LIG_A A 1 . ? -4.806 -13.675 9.772   1.00 66.41 1 A 1 
HETATM 13  O O5  . LIG_A A 1 . ? -3.811 -12.721 9.632   1.00 70.04 1 A 1 
HETATM 14  C C8  . LIG_A A 1 . ? -4.169 -11.504 9.009   1.00 82.08 1 A 1 
HETATM 15  O O6  . LIG_A A 1 . ? -4.201 -11.763 7.597   1.00 72.12 1 A 1 
HETATM 16  C C9  . LIG_A A 1 . ? -4.578 -10.639 6.818   1.00 83.62 1 A 1 
HETATM 17  C C10 . LIG_A A 1 . ? -4.679 -11.075 5.359   1.00 85.67 1 A 1 
HETATM 18  O O7  . LIG_A A 1 . ? -3.460 -11.598 4.939   1.00 78.77 1 A 1 
HETATM 19  C C11 . LIG_A A 1 . ? -3.568 -9.490  7.020   1.00 86.19 1 A 1 
HETATM 20  O O8  . LIG_A A 1 . ? -4.093 -8.383  6.331   1.00 86.98 1 A 1 
HETATM 21  C C12 . LIG_A A 1 . ? -3.229 -7.740  5.425   1.00 92.85 1 A 1 
HETATM 22  O O9  . LIG_A A 1 . ? -2.380 -6.949  6.259   1.00 89.62 1 A 1 
HETATM 23  C C13 . LIG_A A 1 . ? -1.434 -6.169  5.552   1.00 90.63 1 A 1 
HETATM 24  C C14 . LIG_A A 1 . ? -0.547 -5.488  6.583   1.00 89.28 1 A 1 
HETATM 25  O O10 . LIG_A A 1 . ? -1.321 -4.657  7.404   1.00 84.41 1 A 1 
HETATM 26  C C15 . LIG_A A 1 . ? -2.163 -5.174  4.629   1.00 93.02 1 A 1 
HETATM 27  O O11 . LIG_A A 1 . ? -1.191 -4.463  3.865   1.00 92.23 1 A 1 
HETATM 28  C C16 . LIG_A A 1 . ? -1.114 -3.089  4.090   1.00 95.55 1 A 1 
HETATM 29  O O12 . LIG_A A 1 . ? -2.252 -2.480  3.427   1.00 93.19 1 A 1 
HETATM 30  C C17 . LIG_A A 1 . ? -2.237 -1.051  3.450   1.00 94.22 1 A 1 
HETATM 31  C C18 . LIG_A A 1 . ? -3.522 -0.557  2.785   1.00 92.17 1 A 1 
HETATM 32  O O13 . LIG_A A 1 . ? -3.593 -1.047  1.475   1.00 86.69 1 A 1 
HETATM 33  C C19 . LIG_A A 1 . ? -0.949 -0.547  2.758   1.00 95.61 1 A 1 
HETATM 34  O O14 . LIG_A A 1 . ? -0.985 0.862   2.815   1.00 93.68 1 A 1 
HETATM 35  C C20 . LIG_A A 1 . ? -0.668 1.526   1.648   1.00 96.12 1 A 1 
HETATM 36  O O15 . LIG_A A 1 . ? 0.779  1.579   1.699   1.00 94.03 1 A 1 
HETATM 37  C C21 . LIG_A A 1 . ? 1.372  2.219   0.568   1.00 94.62 1 A 1 
HETATM 38  C C22 . LIG_A A 1 . ? 2.882  2.162   0.770   1.00 91.29 1 A 1 
HETATM 39  O O16 . LIG_A A 1 . ? 3.241  0.850   0.975   1.00 86.26 1 A 1 
HETATM 40  C C23 . LIG_A A 1 . ? 0.864  3.658   0.474   1.00 95.63 1 A 1 
HETATM 41  O O17 . LIG_A A 1 . ? 1.394  4.174   -0.722  1.00 93.97 1 A 1 
HETATM 42  C C24 . LIG_A A 1 . ? 2.111  5.342   -0.613  1.00 95.45 1 A 1 
HETATM 43  O O18 . LIG_A A 1 . ? 1.073  6.340   -0.637  1.00 93.42 1 A 1 
HETATM 44  C C25 . LIG_A A 1 . ? 1.622  7.678   -0.607  1.00 94.08 1 A 1 
HETATM 45  C C26 . LIG_A A 1 . ? 0.410  8.601   -0.524  1.00 92.24 1 A 1 
HETATM 46  O O19 . LIG_A A 1 . ? -0.443 8.374   -1.605  1.00 87.75 1 A 1 
HETATM 47  C C27 . LIG_A A 1 . ? 2.487  7.907   -1.854  1.00 95.28 1 A 1 
HETATM 48  O O20 . LIG_A A 1 . ? 3.082  9.190   -1.767  1.00 90.77 1 A 1 
HETATM 49  C C28 . LIG_A A 1 . ? 2.694  10.107  -2.731  1.00 91.71 1 A 1 
HETATM 50  O O21 . LIG_A A 1 . ? 3.354  9.795   -3.987  1.00 80.99 1 A 1 
HETATM 51  C C29 . LIG_A A 1 . ? 3.007  10.749  -5.041  1.00 85.57 1 A 1 
HETATM 52  C C30 . LIG_A A 1 . ? 3.635  10.227  -6.318  1.00 84.65 1 A 1 
HETATM 53  O O22 . LIG_A A 1 . ? 4.995  9.990   -6.114  1.00 82.04 1 A 1 
HETATM 54  C C31 . LIG_A A 1 . ? 3.490  12.150  -4.658  1.00 85.61 1 A 1 
HETATM 55  O O23 . LIG_A A 1 . ? 3.056  13.034  -5.660  1.00 70.47 1 A 1 
HETATM 56  C C32 . LIG_A A 1 . ? 3.957  13.966  -6.123  1.00 61.78 1 A 1 
HETATM 57  O O24 . LIG_A A 1 . ? 3.943  15.058  -5.182  1.00 56.44 1 A 1 
HETATM 58  C C33 . LIG_A A 1 . ? 4.771  16.194  -5.546  1.00 57.47 1 A 1 
HETATM 59  C C34 . LIG_A A 1 . ? 4.696  17.201  -4.434  1.00 50.29 1 A 1 
HETATM 60  O O25 . LIG_A A 1 . ? 5.154  16.618  -3.286  1.00 56.62 1 A 1 
HETATM 61  C C35 . LIG_A A 1 . ? 4.278  16.786  -6.876  1.00 65.67 1 A 1 
HETATM 62  O O26 . LIG_A A 1 . ? 5.047  17.900  -7.245  1.00 65.45 1 A 1 
HETATM 63  C C36 . LIG_A A 1 . ? 4.340  15.713  -7.959  1.00 70.80 1 A 1 
HETATM 64  O O27 . LIG_A A 1 . ? 3.820  16.220  -9.182  1.00 60.27 1 A 1 
HETATM 65  C C37 . LIG_A A 1 . ? 3.530  14.482  -7.503  1.00 61.51 1 A 1 
HETATM 66  N N2  . LIG_A A 1 . ? 3.690  13.430  -8.490  1.00 69.58 1 A 1 
HETATM 67  C C38 . LIG_A A 1 . ? 2.659  12.831  -9.070  1.00 50.48 1 A 1 
HETATM 68  O O28 . LIG_A A 1 . ? 1.526  13.128  -8.790  1.00 63.13 1 A 1 
HETATM 69  C C39 . LIG_A A 1 . ? 2.993  11.790  -10.075 1.00 59.67 1 A 1 
HETATM 70  C C40 . LIG_A A 1 . ? 2.878  12.551  -3.322  1.00 89.73 1 A 1 
HETATM 71  O O29 . LIG_A A 1 . ? 3.446  13.788  -2.891  1.00 81.22 1 A 1 
HETATM 72  C C41 . LIG_A A 1 . ? 3.121  11.493  -2.250  1.00 88.72 1 A 1 
HETATM 73  N N3  . LIG_A A 1 . ? 2.366  11.858  -1.050  1.00 88.74 1 A 1 
HETATM 74  C C42 . LIG_A A 1 . ? 2.950  11.935  0.146   1.00 86.97 1 A 1 
HETATM 75  O O30 . LIG_A A 1 . ? 4.122  11.711  0.317   1.00 83.65 1 A 1 
HETATM 76  C C43 . LIG_A A 1 . ? 2.070  12.337  1.292   1.00 85.58 1 A 1 
HETATM 77  C C44 . LIG_A A 1 . ? 3.611  6.887   -1.909  1.00 94.00 1 A 1 
HETATM 78  O O31 . LIG_A A 1 . ? 4.309  7.034   -3.149  1.00 88.40 1 A 1 
HETATM 79  C C45 . LIG_A A 1 . ? 3.065  5.487   -1.788  1.00 94.35 1 A 1 
HETATM 80  N N4  . LIG_A A 1 . ? 4.222  4.588   -1.634  1.00 92.61 1 A 1 
HETATM 81  C C46 . LIG_A A 1 . ? 4.346  3.492   -2.342  1.00 90.56 1 A 1 
HETATM 82  O O32 . LIG_A A 1 . ? 3.534  3.150   -3.153  1.00 89.51 1 A 1 
HETATM 83  C C47 . LIG_A A 1 . ? 5.566  2.666   -2.077  1.00 88.96 1 A 1 
HETATM 84  C C48 . LIG_A A 1 . ? -0.675 3.700   0.451   1.00 94.56 1 A 1 
HETATM 85  O O33 . LIG_A A 1 . ? -1.113 5.074   0.513   1.00 91.73 1 A 1 
HETATM 86  C C49 . LIG_A A 1 . ? -1.260 2.922   1.602   1.00 94.82 1 A 1 
HETATM 87  N N5  . LIG_A A 1 . ? -2.723 2.878   1.437   1.00 92.08 1 A 1 
HETATM 88  C C50 . LIG_A A 1 . ? -3.556 3.434   2.316   1.00 90.22 1 A 1 
HETATM 89  O O34 . LIG_A A 1 . ? -3.162 3.997   3.311   1.00 87.74 1 A 1 
HETATM 90  C C51 . LIG_A A 1 . ? -5.024 3.315   2.006   1.00 87.36 1 A 1 
HETATM 91  C C52 . LIG_A A 1 . ? 0.298  -1.121  3.468   1.00 95.07 1 A 1 
HETATM 92  O O35 . LIG_A A 1 . ? 1.472  -0.752  2.738   1.00 91.84 1 A 1 
HETATM 93  C C53 . LIG_A A 1 . ? 0.225  -2.643  3.543   1.00 94.84 1 A 1 
HETATM 94  N N6  . LIG_A A 1 . ? 1.307  -3.144  4.397   1.00 91.88 1 A 1 
HETATM 95  C C54 . LIG_A A 1 . ? 2.107  -4.116  3.981   1.00 89.13 1 A 1 
HETATM 96  O O36 . LIG_A A 1 . ? 1.982  -4.660  2.912   1.00 87.27 1 A 1 
HETATM 97  C C55 . LIG_A A 1 . ? 3.172  -4.536  4.962   1.00 85.57 1 A 1 
HETATM 98  C C56 . LIG_A A 1 . ? -3.100 -5.947  3.678   1.00 92.97 1 A 1 
HETATM 99  O O37 . LIG_A A 1 . ? -3.894 -5.005  2.942   1.00 89.66 1 A 1 
HETATM 100 C C57 . LIG_A A 1 . ? -4.037 -6.895  4.454   1.00 92.81 1 A 1 
HETATM 101 N N7  . LIG_A A 1 . ? -4.733 -7.844  3.579   1.00 88.12 1 A 1 
HETATM 102 C C58 . LIG_A A 1 . ? -4.858 -7.720  2.252   1.00 83.57 1 A 1 
HETATM 103 O O38 . LIG_A A 1 . ? -5.527 -6.875  1.743   1.00 79.61 1 A 1 
HETATM 104 C C59 . LIG_A A 1 . ? -4.086 -8.673  1.400   1.00 74.63 1 A 1 
HETATM 105 C C60 . LIG_A A 1 . ? -3.437 -9.178  8.527   1.00 85.72 1 A 1 
HETATM 106 O O39 . LIG_A A 1 . ? -2.354 -8.259  8.726   1.00 80.93 1 A 1 
HETATM 107 C C61 . LIG_A A 1 . ? -3.138 -10.433 9.329   1.00 77.90 1 A 1 
HETATM 108 N N8  . LIG_A A 1 . ? -3.219 -10.116 10.766  1.00 82.83 1 A 1 
HETATM 109 C C62 . LIG_A A 1 . ? -2.220 -10.415 11.604  1.00 71.03 1 A 1 
HETATM 110 O O40 . LIG_A A 1 . ? -1.225 -11.028 11.251  1.00 76.26 1 A 1 
HETATM 111 C C63 . LIG_A A 1 . ? -2.414 -10.045 13.035  1.00 71.96 1 A 1 
HETATM 112 C C64 . LIG_A A 1 . ? -4.517 -14.876 8.902   1.00 55.42 1 A 1 
HETATM 113 O O41 . LIG_A A 1 . ? -4.572 -14.496 7.532   1.00 54.11 1 A 1 
#
