# 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_honzas-gift2
#
_entry.id honzas-gift2
#
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
#
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
"C3 H7 N O2"   89.093  ALA y ALANINE         C[C@@H](C(=O)O)N          ? "L-PEPTIDE LINKING" 
"C4 H8 N2 O3"  132.118 ASN y ASPARAGINE      C([C@@H](C(=O)O)N)C(=O)N  ? "L-PEPTIDE LINKING" 
"C4 H7 N O4"   133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O  ? "L-PEPTIDE LINKING" 
"C3 H7 N O2 S" 121.158 CYS y CYSTEINE        C([C@@H](C(=O)O)N)S       ? "L-PEPTIDE LINKING" 
"C5 H9 N O4"   147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" 
"C6 H13 N O2"  131.173 ILE y ISOLEUCINE      CC[C@H](C)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" 
"C5 H11 N O2"  117.146 VAL y VALINE          CC(C)[C@@H](C(=O)O)N      ? "L-PEPTIDE LINKING" 
#
_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             polymer
#
_entity_poly.entity_id      1
_entity_poly.pdbx_strand_id A
_entity_poly.type           polypeptide(L)
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.hetero
_entity_poly_seq.mon_id
_entity_poly_seq.num
1 n VAL 1 
1 n ILE 2 
1 n CYS 3 
1 n GLU 4 
1 n ASP 5 
1 n GLU 6 
1 n ALA 7 
1 n ASN 8 
#
_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 @ 2026-07-29 08:17:26)"
_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 93.47
_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 VAL 1 2 92.20 1 1 
A ILE 2 2 94.52 1 2 
A CYS 3 2 95.38 1 3 
A GLU 4 2 93.93 1 4 
A ASP 5 2 94.28 1 5 
A GLU 6 2 91.36 1 6 
A ALA 7 2 95.74 1 7 
A ASN 8 2 91.94 1 8 
#
_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 ?                                                                              
#
loop_
_pdbx_poly_seq_scheme.asym_id
_pdbx_poly_seq_scheme.auth_seq_num
_pdbx_poly_seq_scheme.entity_id
_pdbx_poly_seq_scheme.hetero
_pdbx_poly_seq_scheme.mon_id
_pdbx_poly_seq_scheme.pdb_ins_code
_pdbx_poly_seq_scheme.pdb_seq_num
_pdbx_poly_seq_scheme.pdb_strand_id
_pdbx_poly_seq_scheme.seq_id
A 1 1 n VAL . 1 A 1 
A 2 1 n ILE . 2 A 2 
A 3 1 n CYS . 3 A 3 
A 4 1 n GLU . 4 A 4 
A 5 1 n ASP . 5 A 5 
A 6 1 n GLU . 6 A 6 
A 7 1 n ALA . 7 A 7 
A 8 1 n ASN . 8 A 8 
#
_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
ATOM 1  N N   . VAL A 1 1 ? 2.690  -10.674 4.783  1.00 90.93 1 A 1 
ATOM 2  C CA  . VAL A 1 1 ? 2.191  -9.300  5.013  1.00 93.73 1 A 1 
ATOM 3  C C   . VAL A 1 1 ? 1.637  -8.734  3.716  1.00 94.78 1 A 1 
ATOM 4  O O   . VAL A 1 1 ? 2.020  -9.167  2.626  1.00 93.40 1 A 1 
ATOM 5  C CB  . VAL A 1 1 ? 3.322  -8.374  5.512  1.00 92.43 1 A 1 
ATOM 6  C CG1 . VAL A 1 1 ? 3.965  -8.975  6.760  1.00 89.66 1 A 1 
ATOM 7  C CG2 . VAL A 1 1 ? 4.377  -8.181  4.430  1.00 90.46 1 A 1 
ATOM 8  N N   . ILE A 1 2 ? 0.724  -7.785  3.831  1.00 94.68 2 A 1 
ATOM 9  C CA  . ILE A 1 2 ? 0.125  -7.173  2.650  1.00 95.68 2 A 1 
ATOM 10 C C   . ILE A 1 2 ? 0.300  -5.665  2.709  1.00 96.13 2 A 1 
ATOM 11 O O   . ILE A 1 2 ? -0.164 -5.015  3.643  1.00 95.48 2 A 1 
ATOM 12 C CB  . ILE A 1 2 ? -1.362 -7.492  2.575  1.00 95.38 2 A 1 
ATOM 13 C CG1 . ILE A 1 2 ? -1.560 -9.007  2.540  1.00 93.75 2 A 1 
ATOM 14 C CG2 . ILE A 1 2 ? -1.957 -6.845  1.325  1.00 93.29 2 A 1 
ATOM 15 C CD1 . ILE A 1 2 ? -3.014 -9.398  2.563  1.00 91.75 2 A 1 
ATOM 16 N N   . CYS A 1 3 ? 0.974  -5.128  1.705  1.00 95.93 3 A 1 
ATOM 17 C CA  . CYS A 1 3 ? 1.185  -3.687  1.659  1.00 95.99 3 A 1 
ATOM 18 C C   . CYS A 1 3 ? 0.145  -3.047  0.750  1.00 96.34 3 A 1 
ATOM 19 O O   . CYS A 1 3 ? -0.132 -3.545  -0.331 1.00 95.65 3 A 1 
ATOM 20 C CB  . CYS A 1 3 ? 2.582  -3.378  1.139  1.00 95.12 3 A 1 
ATOM 21 S SG  . CYS A 1 3 ? 3.874  -3.947  2.266  1.00 93.24 3 A 1 
ATOM 22 N N   . GLU A 1 4 ? -0.420 -1.953  1.196  1.00 95.97 4 A 1 
ATOM 23 C CA  . GLU A 1 4 ? -1.438 -1.260  0.414  1.00 96.36 4 A 1 
ATOM 24 C C   . GLU A 1 4 ? -0.785 -0.373  -0.636 1.00 96.71 4 A 1 
ATOM 25 O O   . GLU A 1 4 ? 0.363  0.044   -0.494 1.00 95.92 4 A 1 
ATOM 26 C CB  . GLU A 1 4 ? -2.309 -0.411  1.342  1.00 95.53 4 A 1 
ATOM 27 C CG  . GLU A 1 4 ? -1.495 0.595   2.127  1.00 93.04 4 A 1 
ATOM 28 C CD  . GLU A 1 4 ? -2.333 1.298   3.176  1.00 92.99 4 A 1 
ATOM 29 O OE1 . GLU A 1 4 ? -3.451 1.717   2.846  1.00 89.14 4 A 1 
ATOM 30 O OE2 . GLU A 1 4 ? -1.875 1.417   4.327  1.00 89.71 4 A 1 
ATOM 31 N N   . ASP A 1 5 ? -1.512 -0.115  -1.693 1.00 95.35 5 A 1 
ATOM 32 C CA  . ASP A 1 5 ? -0.986 0.712   -2.773 1.00 95.85 5 A 1 
ATOM 33 C C   . ASP A 1 5 ? -0.811 2.143   -2.280 1.00 96.23 5 A 1 
ATOM 34 O O   . ASP A 1 5 ? -1.428 2.553   -1.299 1.00 95.41 5 A 1 
ATOM 35 C CB  . ASP A 1 5 ? -1.947 0.689   -3.960 1.00 94.59 5 A 1 
ATOM 36 C CG  . ASP A 1 5 ? -1.231 1.074   -5.241 1.00 92.88 5 A 1 
ATOM 37 O OD1 . ASP A 1 5 ? -0.021 1.355   -5.191 1.00 92.49 5 A 1 
ATOM 38 O OD2 . ASP A 1 5 ? -1.880 1.090   -6.303 1.00 91.42 5 A 1 
ATOM 39 N N   . GLU A 1 6 ? 0.028  2.894   -2.970 1.00 95.68 6 A 1 
ATOM 40 C CA  . GLU A 1 6 ? 0.278  4.273   -2.566 1.00 95.66 6 A 1 
ATOM 41 C C   . GLU A 1 6 ? -0.997 5.101   -2.666 1.00 95.80 6 A 1 
ATOM 42 O O   . GLU A 1 6 ? -1.800 4.923   -3.574 1.00 94.61 6 A 1 
ATOM 43 C CB  . GLU A 1 6 ? 1.364  4.882   -3.452 1.00 94.43 6 A 1 
ATOM 44 C CG  . GLU A 1 6 ? 0.984  4.832   -4.911 1.00 90.04 6 A 1 
ATOM 45 C CD  . GLU A 1 6 ? 2.154  5.215   -5.790 1.00 88.18 6 A 1 
ATOM 46 O OE1 . GLU A 1 6 ? 2.647  6.344   -5.659 1.00 83.36 6 A 1 
ATOM 47 O OE2 . GLU A 1 6 ? 2.572  4.385   -6.607 1.00 84.48 6 A 1 
ATOM 48 N N   . ALA A 1 7 ? -1.161 6.002   -1.707 1.00 95.95 7 A 1 
ATOM 49 C CA  . ALA A 1 7 ? -2.357 6.843   -1.693 1.00 96.14 7 A 1 
ATOM 50 C C   . ALA A 1 7 ? -2.093 8.145   -2.430 1.00 96.37 7 A 1 
ATOM 51 O O   . ALA A 1 7 ? -1.009 8.715   -2.336 1.00 95.16 7 A 1 
ATOM 52 C CB  . ALA A 1 7 ? -2.772 7.140   -0.260 1.00 95.06 7 A 1 
ATOM 53 N N   . ASN A 1 8 ? -3.119 8.584   -3.143 1.00 94.79 8 A 1 
ATOM 54 C CA  . ASN A 1 8 ? -2.986 9.814   -3.911 1.00 94.89 8 A 1 
ATOM 55 C C   . ASN A 1 8 ? -3.621 10.980  -3.160 1.00 94.37 8 A 1 
ATOM 56 O O   . ASN A 1 8 ? -4.788 10.861  -2.761 1.00 91.88 8 A 1 
ATOM 57 C CB  . ASN A 1 8 ? -3.655 9.676   -5.279 1.00 93.37 8 A 1 
ATOM 58 C CG  . ASN A 1 8 ? -3.558 10.962  -6.081 1.00 91.72 8 A 1 
ATOM 59 O OD1 . ASN A 1 8 ? -4.443 11.814  -6.013 1.00 90.19 8 A 1 
ATOM 60 N ND2 . ASN A 1 8 ? -2.504 11.137  -6.852 1.00 87.71 8 A 1 
ATOM 61 O OXT . ASN A 1 8 ? -2.941 11.997  -3.005 1.00 88.58 8 A 1 
#
