data_model
_entry.id model
_struct.entry_id model
_struct.pdbx_model_details .
_struct.pdbx_structure_determination_methodology computational
_struct.title 'Ligand example'
_audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/557bda7/base/mmcif_ma-core.dic
_audit_conform.dict_name mmcif_ma.dic
_audit_conform.dict_version 1.4.1
#
loop_
_chem_comp.id
_chem_comp.type
_chem_comp.name
_chem_comp.formula
_chem_comp.formula_weight
_chem_comp.ma_provenance
ALA 'L-peptide linking' ALANINE 'C3 H7 N O2' 89.094 'CCD Core'
ASN 'L-peptide linking' ASPARAGINE 'C4 H8 N2 O3' 132.119 'CCD Core'
ASP 'L-peptide linking' 'ASPARTIC ACID' 'C4 H7 N O4' 133.103 'CCD Core'
CYS 'L-peptide linking' CYSTEINE 'C3 H7 N O2 S' 121.154 'CCD Core'
ILE 'L-peptide linking' ISOLEUCINE 'C6 H13 N O2' 131.175 'CCD Core'
LYS 'L-peptide linking' LYSINE 'C6 H15 N2 O2 1' 147.198 'CCD Core'
PHE 'L-peptide linking' PHENYLALANINE 'C9 H11 N O2' 165.192 'CCD Core'
SER 'L-peptide linking' SERINE 'C3 H7 N O3' 105.093 'CCD Core'
SF4 non-polymer 'IRON/SULFUR CLUSTER' 'Fe4 S4' 351.620 'CCD Core'
THR 'L-peptide linking' THREONINE 'C4 H9 N O3' 119.120 'CCD Core'
TYR 'L-peptide linking' TYROSINE 'C9 H11 N O3' 181.191 'CCD Core'
VAL 'L-peptide linking' VALINE 'C5 H11 N O2' 117.148 'CCD Core'
#
#
loop_
_entity.id
_entity.type
_entity.src_method
_entity.pdbx_description
_entity.formula_weight
_entity.pdbx_number_of_molecules
_entity.details
1 polymer man 'Model subunit' 1230.346 1 .
2 non-polymer man 'IRON/SULFUR CLUSTER' 351.620 1 .
#
#
loop_
_entity_poly.entity_id
_entity_poly.type
_entity_poly.nstd_linkage
_entity_poly.nstd_monomer
_entity_poly.pdbx_strand_id
_entity_poly.pdbx_seq_one_letter_code
_entity_poly.pdbx_seq_one_letter_code_can
1 polypeptide(L) no no A AYVINDSCIA AYVINDSCIA
#
#
loop_
_pdbx_entity_nonpoly.entity_id
_pdbx_entity_nonpoly.name
_pdbx_entity_nonpoly.comp_id
_pdbx_entity_nonpoly.ma_model_mode
2 'IRON/SULFUR CLUSTER' SF4 implicit
#
#
loop_
_entity_poly_seq.entity_id
_entity_poly_seq.num
_entity_poly_seq.mon_id
_entity_poly_seq.hetero
1 1 ALA .
1 2 TYR .
1 3 VAL .
1 4 ILE .
1 5 ASN .
1 6 ASP .
1 7 SER .
1 8 CYS .
1 9 ILE .
1 10 ALA .
#
#
loop_
_struct_asym.id
_struct_asym.entity_id
_struct_asym.details
A 1 'Model subunit A'
B 2 'Model subunit B'
#
#
loop_
_pdbx_poly_seq_scheme.asym_id
_pdbx_poly_seq_scheme.entity_id
_pdbx_poly_seq_scheme.seq_id
_pdbx_poly_seq_scheme.mon_id
_pdbx_poly_seq_scheme.pdb_seq_num
_pdbx_poly_seq_scheme.auth_seq_num
_pdbx_poly_seq_scheme.pdb_mon_id
_pdbx_poly_seq_scheme.auth_mon_id
_pdbx_poly_seq_scheme.pdb_strand_id
_pdbx_poly_seq_scheme.pdb_ins_code
A 1 1 ALA 1 1 ALA ALA A .
A 1 2 TYR 2 2 TYR TYR A .
A 1 3 VAL 3 3 VAL VAL A .
A 1 4 ILE 4 4 ILE ILE A .
A 1 5 ASN 5 5 ASN ASN A .
A 1 6 ASP 6 6 ASP ASP A .
A 1 7 SER 7 7 SER SER A .
A 1 8 CYS 8 8 CYS CYS A .
A 1 9 ILE 9 9 ILE ILE A .
A 1 10 ALA 10 10 ALA ALA A .
#
#
loop_
_pdbx_nonpoly_scheme.asym_id
_pdbx_nonpoly_scheme.entity_id
_pdbx_nonpoly_scheme.mon_id
_pdbx_nonpoly_scheme.ndb_seq_num
_pdbx_nonpoly_scheme.pdb_seq_num
_pdbx_nonpoly_scheme.auth_seq_num
_pdbx_nonpoly_scheme.auth_mon_id
_pdbx_nonpoly_scheme.pdb_strand_id
_pdbx_nonpoly_scheme.pdb_ins_code
B 2 SF4 1 1 1 SF4 B .
#
#
loop_
_ma_data.id
_ma_data.name
_ma_data.content_type
_ma_data.content_type_other_details
1 'Template polymer' 'template structure' .
2 'Template ligand' 'template structure' .
3 'Model subunit' target .
4 'IRON/SULFUR CLUSTER' target .
5 'Modeling alignment' 'target-template alignment' .
6 'Best scoring model' 'model coordinates' .
#
#
loop_
_ma_data_group.ordinal_id
_ma_data_group.group_id
_ma_data_group.data_id
1 1 5
2 2 6
#
#
loop_
_ma_target_entity.entity_id
_ma_target_entity.data_id
_ma_target_entity.origin
1 3 designed
2 4 designed
#
#
loop_
_ma_target_entity_instance.asym_id
_ma_target_entity_instance.entity_id
_ma_target_entity_instance.details
A 1 'Model subunit A'
B 2 'Model subunit B'
#
#
loop_
_ma_template_trans_matrix.id
_ma_template_trans_matrix.rot_matrix[1][1]
_ma_template_trans_matrix.rot_matrix[2][1]
_ma_template_trans_matrix.rot_matrix[3][1]
_ma_template_trans_matrix.rot_matrix[1][2]
_ma_template_trans_matrix.rot_matrix[2][2]
_ma_template_trans_matrix.rot_matrix[3][2]
_ma_template_trans_matrix.rot_matrix[1][3]
_ma_template_trans_matrix.rot_matrix[2][3]
_ma_template_trans_matrix.rot_matrix[3][3]
_ma_template_trans_matrix.tr_vector[1]
_ma_template_trans_matrix.tr_vector[2]
_ma_template_trans_matrix.tr_vector[3]
1 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
1.000000 0 0 0
#
#
loop_
_ma_template_details.ordinal_id
_ma_template_details.template_id
_ma_template_details.template_origin
_ma_template_details.template_entity_type
_ma_template_details.template_trans_matrix_id
_ma_template_details.template_data_id
_ma_template_details.target_asym_id
_ma_template_details.template_label_asym_id
_ma_template_details.template_label_entity_id
_ma_template_details.template_model_num
_ma_template_details.template_auth_asym_id
1 1 'reference database' polymer 1 1 A A . 1 A
2 2 'reference database' non-polymer 1 2 B B . 1 B
#
#
loop_
_ma_template_poly.template_id
_ma_template_poly.seq_one_letter_code
_ma_template_poly.seq_one_letter_code_can
1 AFVVTDNCIKCK AFVVTDNCIKCK
#
#
loop_
_ma_template_poly_segment.id
_ma_template_poly_segment.template_id
_ma_template_poly_segment.residue_number_begin
_ma_template_poly_segment.residue_number_end
1 1 1 12
#
#
loop_
_ma_template_non_poly.template_id
_ma_template_non_poly.comp_id
_ma_template_non_poly.details
2 SF4 'IRON/SULFUR CLUSTER'
#
#
loop_
_ma_template_ref_db_details.template_id
_ma_template_ref_db_details.db_name
_ma_template_ref_db_details.db_name_other_details
_ma_template_ref_db_details.db_accession_code
_ma_template_ref_db_details.db_version_date
1 PDB . 5fd1 .
2 PDB . 5fd1 .
#
#
loop_
_ma_target_template_poly_mapping.id
_ma_target_template_poly_mapping.template_segment_id
_ma_target_template_poly_mapping.target_asym_id
_ma_target_template_poly_mapping.target_seq_id_begin
_ma_target_template_poly_mapping.target_seq_id_end
1 1 A 1 10
#
#
loop_
_ma_alignment_info.alignment_id
_ma_alignment_info.data_id
_ma_alignment_info.software_group_id
_ma_alignment_info.alignment_length
_ma_alignment_info.alignment_type
_ma_alignment_info.alignment_mode
1 5 . 12 'target-template pairwise alignment' global
#
#
loop_
_ma_alignment_details.ordinal_id
_ma_alignment_details.alignment_id
_ma_alignment_details.template_segment_id
_ma_alignment_details.target_asym_id
_ma_alignment_details.score_type
_ma_alignment_details.score_type_other_details
_ma_alignment_details.score_value
_ma_alignment_details.percent_sequence_identity
_ma_alignment_details.sequence_identity_denominator
_ma_alignment_details.sequence_identity_denominator_other_details
1 1 1 A 'BLAST e-value' . 1e-15 45.000 'Length of the shorter sequence' .
#
#
loop_
_ma_alignment.ordinal_id
_ma_alignment.alignment_id
_ma_alignment.target_template_flag
_ma_alignment.sequence
1 1 1 AYVINDSC--IA
2 1 2 AFVVTDNCIKCK
#
#
loop_
_ma_protocol_step.ordinal_id
_ma_protocol_step.protocol_id
_ma_protocol_step.step_id
_ma_protocol_step.method_type
_ma_protocol_step.step_name
_ma_protocol_step.details
_ma_protocol_step.software_group_id
_ma_protocol_step.input_data_group_id
_ma_protocol_step.output_data_group_id
1 1 1 modeling . . . 1 2
#
#
loop_
_ma_model_list.ordinal_id
_ma_model_list.model_id
_ma_model_list.model_group_id
_ma_model_list.model_name
_ma_model_list.model_group_name
_ma_model_list.data_id
_ma_model_list.model_type
_ma_model_list.model_type_other_details
1 1 1 'Best scoring model' 'All models' 6 'Homology model' .
#
#
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_seq_id
_atom_site.auth_seq_id
_atom_site.pdbx_PDB_ins_code
_atom_site.label_asym_id
_atom_site.Cartn_x
_atom_site.Cartn_y
_atom_site.Cartn_z
_atom_site.occupancy
_atom_site.label_entity_id
_atom_site.auth_asym_id
_atom_site.B_iso_or_equiv
_atom_site.pdbx_PDB_model_num
ATOM 1 C CA . ALA 1 1 ? A 1.000 2.000 3.000 . 1 A . 1
ATOM 2 C CA . TYR 2 2 ? A 4.000 5.000 6.000 . 1 A . 1
ATOM 3 C CA . VAL 3 3 ? A 7.000 8.000 9.000 . 1 A . 1
HETATM 4 FE FE . SF4 . 1 ? B 10.000 10.000 10.000 . 2 B . 1
#
#
loop_
_atom_type.symbol
C
FE
#
