# 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_chitine4
#
_entry.id chitine4
#
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]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)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 
#
_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 11:31:55)"
_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 85.60
_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  85.60
_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 . ? -8.615 7.437  -0.607 1.00 84.55 1 A 1 
HETATM 2  C C2  . LIG_A A 1 . ? -8.129 6.786  0.632  1.00 83.10 1 A 1 
HETATM 3  O O1  . LIG_A A 1 . ? -8.281 7.326  1.716  1.00 83.41 1 A 1 
HETATM 4  N N1  . LIG_A A 1 . ? -7.531 5.591  0.485  1.00 88.02 1 A 1 
HETATM 5  C C3  . LIG_A A 1 . ? -7.000 4.873  1.625  1.00 88.68 1 A 1 
HETATM 6  C C4  . LIG_A A 1 . ? -5.654 4.204  1.329  1.00 89.86 1 A 1 
HETATM 7  C C5  . LIG_A A 1 . ? -5.135 3.471  2.566  1.00 90.38 1 A 1 
HETATM 8  C C6  . LIG_A A 1 . ? -6.235 2.413  2.933  1.00 84.48 1 A 1 
HETATM 9  O O2  . LIG_A A 1 . ? -7.509 3.098  3.182  1.00 84.06 1 A 1 
HETATM 10 C C7  . LIG_A A 1 . ? -7.942 3.832  2.058  1.00 85.72 1 A 1 
HETATM 11 O O3  . LIG_A A 1 . ? -8.851 3.383  1.322  1.00 84.52 1 A 1 
HETATM 12 C C8  . LIG_A A 1 . ? -6.010 1.674  4.216  1.00 83.83 1 A 1 
HETATM 13 O O4  . LIG_A A 1 . ? -6.985 0.636  4.298  1.00 83.55 1 A 1 
HETATM 14 O O5  . LIG_A A 1 . ? -3.792 3.038  2.244  1.00 92.40 1 A 1 
HETATM 15 C C9  . LIG_A A 1 . ? -3.194 2.270  3.199  1.00 93.49 1 A 1 
HETATM 16 C C10 . LIG_A A 1 . ? -1.887 2.735  3.826  1.00 93.76 1 A 1 
HETATM 17 C C11 . LIG_A A 1 . ? -0.697 2.461  2.968  1.00 93.83 1 A 1 
HETATM 18 C C12 . LIG_A A 1 . ? -0.686 0.985  2.481  1.00 93.15 1 A 1 
HETATM 19 C C13 . LIG_A A 1 . ? -1.985 0.747  1.703  1.00 93.10 1 A 1 
HETATM 20 O O6  . LIG_A A 1 . ? -3.099 0.931  2.596  1.00 91.22 1 A 1 
HETATM 21 C C14 . LIG_A A 1 . ? -2.087 -0.646 1.162  1.00 89.61 1 A 1 
HETATM 22 O O7  . LIG_A A 1 . ? -2.961 -0.651 0.067  1.00 88.55 1 A 1 
HETATM 23 O O8  . LIG_A A 1 . ? 0.521  0.912  1.695  1.00 92.33 1 A 1 
HETATM 24 C C15 . LIG_A A 1 . ? 1.489  -0.003 1.945  1.00 93.76 1 A 1 
HETATM 25 C C16 . LIG_A A 1 . ? 2.111  -0.744 3.139  1.00 93.00 1 A 1 
HETATM 26 C C17 . LIG_A A 1 . ? 3.198  -1.692 2.631  1.00 92.60 1 A 1 
HETATM 27 C C18 . LIG_A A 1 . ? 2.691  -2.601 1.509  1.00 92.48 1 A 1 
HETATM 28 C C19 . LIG_A A 1 . ? 1.913  -1.815 0.482  1.00 91.49 1 A 1 
HETATM 29 O O9  . LIG_A A 1 . ? 0.897  -1.079 1.113  1.00 91.26 1 A 1 
HETATM 30 C C20 . LIG_A A 1 . ? 1.199  -2.723 -0.510 1.00 88.29 1 A 1 
HETATM 31 O O10 . LIG_A A 1 . ? 0.809  -1.950 -1.601 1.00 87.62 1 A 1 
HETATM 32 O O11 . LIG_A A 1 . ? 3.832  -3.186 0.899  1.00 88.77 1 A 1 
HETATM 33 C C21 . LIG_A A 1 . ? 3.718  -4.462 0.336  1.00 78.58 1 A 1 
HETATM 34 C C22 . LIG_A A 1 . ? 4.749  -5.429 0.912  1.00 80.91 1 A 1 
HETATM 35 C C23 . LIG_A A 1 . ? 6.144  -4.984 0.510  1.00 74.50 1 A 1 
HETATM 36 C C24 . LIG_A A 1 . ? 6.222  -4.793 -1.007 1.00 78.69 1 A 1 
HETATM 37 C C25 . LIG_A A 1 . ? 5.162  -3.830 -1.458 1.00 72.63 1 A 1 
HETATM 38 O O12 . LIG_A A 1 . ? 3.879  -4.324 -1.084 1.00 77.16 1 A 1 
HETATM 39 C C26 . LIG_A A 1 . ? 5.180  -3.584 -2.935 1.00 77.92 1 A 1 
HETATM 40 O O13 . LIG_A A 1 . ? 4.647  -4.666 -3.618 1.00 70.65 1 A 1 
HETATM 41 O O14 . LIG_A A 1 . ? 7.506  -4.290 -1.357 1.00 69.82 1 A 1 
HETATM 42 O O15 . LIG_A A 1 . ? 7.090  -5.950 0.931  1.00 68.58 1 A 1 
HETATM 43 N N2  . LIG_A A 1 . ? 4.605  -5.494 2.352  1.00 80.74 1 A 1 
HETATM 44 C C27 . LIG_A A 1 . ? 4.125  -6.585 2.966  1.00 74.61 1 A 1 
HETATM 45 O O16 . LIG_A A 1 . ? 3.839  -7.605 2.356  1.00 72.09 1 A 1 
HETATM 46 C C28 . LIG_A A 1 . ? 3.956  -6.517 4.439  1.00 73.67 1 A 1 
HETATM 47 O O17 . LIG_A A 1 . ? 3.638  -2.545 3.688  1.00 88.54 1 A 1 
HETATM 48 N N3  . LIG_A A 1 . ? 2.717  0.260  4.045  1.00 90.90 1 A 1 
HETATM 49 C C29 . LIG_A A 1 . ? 2.833  0.031  5.371  1.00 89.24 1 A 1 
HETATM 50 O O18 . LIG_A A 1 . ? 2.472  -0.973 5.915  1.00 87.41 1 A 1 
HETATM 51 C C30 . LIG_A A 1 . ? 3.474  1.132  6.151  1.00 87.98 1 A 1 
HETATM 52 O O19 . LIG_A A 1 . ? 0.495  2.672  3.746  1.00 91.49 1 A 1 
HETATM 53 N N4  . LIG_A A 1 . ? -1.948 4.161  4.114  1.00 91.56 1 A 1 
HETATM 54 C C31 . LIG_A A 1 . ? -1.967 4.618  5.366  1.00 88.33 1 A 1 
HETATM 55 O O20 . LIG_A A 1 . ? -1.977 3.891  6.327  1.00 87.24 1 A 1 
HETATM 56 C C32 . LIG_A A 1 . ? -1.993 6.102  5.538  1.00 85.92 1 A 1 
HETATM 57 O O21 . LIG_A A 1 . ? -4.710 5.202  0.946  1.00 84.99 1 A 1 
#
