data_2MC7

_entry.id  2MC7
#
_entity.id                        1
_entity.type                      polymer
_entity.src_method                syn
_entity.pdbx_description          "Regulatory peptide"
_entity.formula_weight            3459.344
_entity.pdbx_number_of_molecules  1
_entity.pdbx_ec                   ?
_entity.pdbx_mutation             ?
_entity.pdbx_fragment             ?
_entity.details                   ?
#
_struct_asym.id                           A
_struct_asym.pdbx_blank_PDB_chainid_flag  ?
_struct_asym.pdbx_modified                N
_struct_asym.entity_id                    1
_struct_asym.details                      ?
#
loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
_pdbx_vrpt_database.extended_code
PDB   2MC7   pdb_00002mc7  
BMRB  19430  ?             
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   nmr
#
_pdbx_vrpt_summary.entry_id                    2MC7
_pdbx_vrpt_summary.extended_entry_id           pdb_00002mc7
_pdbx_vrpt_summary.PDB_deposition_date         2013-08-15
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2024-05-01
_pdbx_vrpt_summary.report_creation_date        2026-03-19:19:25
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,coreclust,chemicalshiftanalysis,validation_schema,percentiles,writepdf,writexml,writecif
_pdbx_vrpt_summary.ligands_for_buster_report   N
#
_pdbx_vrpt_entity.id           1
_pdbx_vrpt_entity.type         polymer
_pdbx_vrpt_entity.description  "Regulatory peptide"
#
_pdbx_vrpt_asym.label_asym_id  A
_pdbx_vrpt_asym.entity_id      1
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  pdb    
2  nmr  x-ray  
#
loop_
_pdbx_vrpt_percentile_type.id
_pdbx_vrpt_percentile_type.type
1  all_atom_clashscore           
2  Ramachandran_outlier_percent  
3  rotamer_outliers_percent      
#
loop_
_pdbx_vrpt_percentile_conditions.id
_pdbx_vrpt_percentile_conditions.percentile_list_id
_pdbx_vrpt_percentile_conditions.type_id
_pdbx_vrpt_percentile_conditions.rank
_pdbx_vrpt_percentile_conditions.number_entries_total
_pdbx_vrpt_percentile_conditions.res_high
_pdbx_vrpt_percentile_conditions.res_low
1  1  1   99.97  229148  ?     ?     
2  2  1  100.00   14424  ?     ?     
3  1  2    1.55  224038  ?     ?     
4  2  2   15.73   12848  ?     ?     
5  1  3   31.73  223484  ?     ?     
6  2  3   81.79   12823  ?     ?     
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
1  3  2  A  1  1  A   0.67  
2  4  2  A  1  1  A   0.67  
3  5  3  A  1  1  A  30.79  
4  6  3  A  1  1  A  30.79  
#
_pdbx_vrpt_summary_entity_geometry.ordinal          1
_pdbx_vrpt_summary_entity_geometry.PDB_model_num    1
_pdbx_vrpt_summary_entity_geometry.entity_id        1
_pdbx_vrpt_summary_entity_geometry.label_asym_id    A
_pdbx_vrpt_summary_entity_geometry.auth_asym_id     A
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ      2.42
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       2.22
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   247
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  334
#
_pdbx_vrpt_summary_geometry.ordinal                                    1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers              7.14
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers_full_length  7.14
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers                   3.57
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers_full_length       3.57
_pdbx_vrpt_summary_geometry.clashscore_full_length                     0.00
_pdbx_vrpt_summary_geometry.num_H_reduce                               276
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                             247
_pdbx_vrpt_summary_geometry.bonds_RMSZ                                 2.22
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                            334
_pdbx_vrpt_summary_geometry.angles_RMSZ                                2.42
#
_pdbx_vrpt_summary_nmr.exp_method                               nmr
_pdbx_vrpt_summary_nmr.ordinal                                  1
_pdbx_vrpt_summary_nmr.chemical_shift_completeness              1.72
_pdbx_vrpt_summary_nmr.chemical_shift_completeness_full_length  1.72
#
loop_
_pdbx_vrpt_model_instance.id
_pdbx_vrpt_model_instance.PDB_model_num
_pdbx_vrpt_model_instance.entity_id
_pdbx_vrpt_model_instance.label_asym_id
_pdbx_vrpt_model_instance.label_seq_id
_pdbx_vrpt_model_instance.label_comp_id
_pdbx_vrpt_model_instance.auth_asym_id
_pdbx_vrpt_model_instance.auth_seq_id
_pdbx_vrpt_model_instance.label_alt_id
_pdbx_vrpt_model_instance.PDB_ins_code
_pdbx_vrpt_model_instance.count_bond_outliers
_pdbx_vrpt_model_instance.count_angle_outliers
_pdbx_vrpt_model_instance.count_plane_outliers
 1  1  1  A   1  MET  A   1  .  ?        ?     ?     ?  
 2  1  1  A   2  ASN  A   2  .  ?        ?     ?     ?  
 3  1  1  A   3  ARG  A   3  .  ?        1     ?     ?  
 4  1  1  A   4  SER  A   4  .  ?        1     3     ?  
 5  1  1  A   5  PRO  A   5  .  ?        ?     ?     ?  
 6  1  1  A   6  ASP  A   6  .  ?        ?     1     ?  
 7  1  1  A   7  LYS  A   7  .  ?        1     1     ?  
 8  1  1  A   8  ILE  A   8  .  ?        ?     ?     ?  
 9  1  1  A   9  ILE  A   9  .  ?        ?     2     ?  
10  1  1  A  10  ALA  A  10  .  ?        ?     1     ?  
11  1  1  A  11  LEU  A  11  .  ?        ?     ?     ?  
12  1  1  A  12  ILE  A  12  .  ?        ?     ?     ?  
13  1  1  A  13  PHE  A  13  .  ?        1     ?     1  
14  1  1  A  14  LEU  A  14  .  ?        1     2     ?  
15  1  1  A  15  LEU  A  15  .  ?        ?     ?     ?  
16  1  1  A  16  ILE  A  16  .  ?        ?     1     ?  
17  1  1  A  17  SER  A  17  .  ?        ?     ?     ?  
18  1  1  A  18  LEU  A  18  .  ?        1     3     ?  
19  1  1  A  19  LEU  A  19  .  ?        ?     ?     ?  
20  1  1  A  20  VAL  A  20  .  ?        ?     1     ?  
21  1  1  A  21  LEU  A  21  .  ?        1     ?     ?  
22  1  1  A  22  CYS  A  22  .  ?        ?     ?     ?  
23  1  1  A  23  LEU  A  23  .  ?        ?     ?     ?  
24  1  1  A  24  ALA  A  24  .  ?        1     ?     ?  
25  1  1  A  25  LEU  A  25  .  ?        ?     ?     ?  
26  1  1  A  26  TRP  A  26  .  ?        ?     ?     ?  
27  1  1  A  27  GLN  A  27  .  ?        ?     ?     ?  
28  1  1  A  28  ILE  A  28  .  ?        ?     ?     ?  
29  1  1  A  29  VAL  A  29  .  ?        1     ?     ?  
30  1  1  A  30  PHE  A  30  .  ?        ?     ?     ?  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.rotamer_class
_pdbx_vrpt_model_instance_geometry.phi
_pdbx_vrpt_model_instance_geometry.psi
_pdbx_vrpt_model_instance_geometry.ramachandran_class
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_pdbx_vrpt_model_instance_geometry.angles_RMSZ
_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
 1   1  ttt           ?      ?  ?        11   8  1.63  10  1.07  molprobity  
 2   2  t0       -112.5  -24.6  Favored   6   8  1.54  11  1.95  molprobity  
 3   3  tpt170    -57.5  100.1  OUTLIER  13  11  2.63  14  2.10  molprobity  
 4   4  OUTLIER   -53.3  -53.7  Favored   5   6  3.14   9  3.94  molprobity  
 5   5  Cg_endo   -75.0  -10.0  Favored   7   8  1.37  11  2.08  molprobity  
 6   6  m-30     -102.0    0.7  Favored   4   8  1.40  11  2.31  molprobity  
 7   7  mttt      -64.8  -37.2  Favored  13   9  2.17  11  3.29  molprobity  
 8   8  mt        -80.5  -39.0  Favored  11   8  2.16  11  2.17  molprobity  
 9   9  pt        -64.9  -45.0  Favored  11   8  0.94  11  3.40  molprobity  
10  10  ?         -56.6  -43.2  Favored   5   5  1.91   7  3.73  molprobity  
11  11  tp        -61.9  -41.6  Favored  11   8  1.64  11  1.84  molprobity  
12  12  mt        -56.2  -46.5  Favored  11   8  2.86  11  2.25  molprobity  
13  13  t80       -62.5  -38.5  Favored   9  12  2.18  16  1.92  molprobity  
14  14  tp        -67.4  -51.3  Favored  11   8  2.96  11  3.73  molprobity  
15  15  mt        -58.8  -48.0  Favored  11   8  1.14  11  1.68  molprobity  
16  16  mt        -65.8  -36.8  Favored  11   8  2.64  11  2.70  molprobity  
17  17  m         -64.4  -42.4  Favored   5   6  2.45   8  2.69  molprobity  
18  18  tp        -59.5  -51.5  Favored  11   8  2.53  11  3.75  molprobity  
19  19  tp        -44.5  -53.6  Favored  11   8  2.58  11  1.68  molprobity  
20  20  t         -50.9  -50.4  Favored   9   7  1.86  10  2.08  molprobity  
21  21  tp        -56.3  -47.1  Favored  11   8  3.11  11  1.77  molprobity  
22  22  m         -62.0  -43.1  Favored   5   6  1.99   8  3.08  molprobity  
23  23  mt        -68.5  -42.2  Favored  11   8  2.25  11  1.90  molprobity  
24  24  ?         -69.7  -32.1  Favored   5   5  2.92   7  1.87  molprobity  
25  25  mt        -68.8  -47.2  Favored  11   8  2.38  11  1.76  molprobity  
26  26  t60       -73.4  -46.6  Favored  10  16  1.76  23  2.12  molprobity  
27  27  pt0      -142.6  169.9  Favored   8   9  2.16  12  2.46  molprobity  
28  28  mt         65.6  103.8  OUTLIER  11   8  1.92  11  2.09  molprobity  
29  29  t         -92.5  129.9  Favored   9   7  2.84  10  2.15  molprobity  
30  30  m-80          ?      ?  ?         9  12  2.12  13  0.92  molprobity  
#
_pdbx_vrpt_instance_intra_plane_outliers.ordinal      1
_pdbx_vrpt_instance_intra_plane_outliers.instance_id  13
_pdbx_vrpt_instance_intra_plane_outliers.type         sidechain
_pdbx_vrpt_instance_intra_plane_outliers.plane_rmsd   0.13
#
loop_
_pdbx_vrpt_instance_intra_bond_outliers.ordinal
_pdbx_vrpt_instance_intra_bond_outliers.instance_id
_pdbx_vrpt_instance_intra_bond_outliers.atom_1
_pdbx_vrpt_instance_intra_bond_outliers.atom_2
_pdbx_vrpt_instance_intra_bond_outliers.obs
_pdbx_vrpt_instance_intra_bond_outliers.mean
_pdbx_vrpt_instance_intra_bond_outliers.stdev
_pdbx_vrpt_instance_intra_bond_outliers.Z
_pdbx_vrpt_instance_intra_bond_outliers.link
1   3  CD  NE  1.556  1.458  0.014   6.97  ?     
2   4  CA  CB  1.603  1.534  0.012   5.81  ?     
3   7  CA  CB  1.607  1.528  0.016   5.04  ?     
4  13  CA  C   1.595  1.523  0.013   5.55  ?     
5  14  CA  C   1.446  1.524  0.013  -6.14  ?     
6  18  CA  C   1.594  1.524  0.013   5.53  ?     
7  21  C   N   1.426  1.335  0.013   6.99  Y     
8  24  C   O   1.172  1.236  0.013  -5.10  ?     
9  29  CA  CB  1.457  1.538  0.012  -6.57  ?     
#
loop_
_pdbx_vrpt_instance_intra_angle_outliers.ordinal
_pdbx_vrpt_instance_intra_angle_outliers.instance_id
_pdbx_vrpt_instance_intra_angle_outliers.atom_1
_pdbx_vrpt_instance_intra_angle_outliers.atom_2
_pdbx_vrpt_instance_intra_angle_outliers.atom_3
_pdbx_vrpt_instance_intra_angle_outliers.obs
_pdbx_vrpt_instance_intra_angle_outliers.mean
_pdbx_vrpt_instance_intra_angle_outliers.stdev
_pdbx_vrpt_instance_intra_angle_outliers.Z
_pdbx_vrpt_instance_intra_angle_outliers.link
 1   4  O   C   N   126.058  120.550  0.950   5.80  Y     
 2   4  CA  C   O   113.471  118.630  0.920  -5.61  ?     
 3   4  N   CA  C   124.065  113.250  1.300   8.32  ?     
 4   6  CA  CB  CG  106.421  112.600  1.000  -6.18  ?     
 5   7  N   CA  C   120.095  111.280  1.090   8.09  ?     
 6   9  CA  C   N   128.794  120.280  1.340   6.35  Y     
 7   9  C   N   CA  128.794  120.280  1.340   6.35  Y     
 8  10  N   CA  C   118.054  111.280  1.090   6.21  ?     
 9  14  CA  C   N   130.836  120.440  1.300   8.00  Y     
10  14  C   N   CA  130.836  120.440  1.300   8.00  Y     
11  16  N   CA  C   116.024  110.720  1.010   5.25  ?     
12  18  CA  C   N   132.470  120.820  1.500   7.77  Y     
13  18  C   N   CA  132.470  120.820  1.500   7.77  Y     
14  18  N   CA  C   116.633  111.070  1.070   5.20  ?     
15  20  N   CA  C   115.795  110.360  1.050   5.18  ?     
#
_pdbx_vrpt_chemical_shift_list.ordinal                           1
_pdbx_vrpt_chemical_shift_list.file_id                           4
_pdbx_vrpt_chemical_shift_list.file_name                         working_cs.cif
_pdbx_vrpt_chemical_shift_list.block_name                        assigned_chem_shift_list_1
_pdbx_vrpt_chemical_shift_list.list_id                           1
_pdbx_vrpt_chemical_shift_list.type                              full
_pdbx_vrpt_chemical_shift_list.number_of_errors_while_mapping    0
_pdbx_vrpt_chemical_shift_list.number_of_warnings_while_mapping  0
_pdbx_vrpt_chemical_shift_list.number_of_mapped_shifts           8
_pdbx_vrpt_chemical_shift_list.number_of_parsed_shifts           8
_pdbx_vrpt_chemical_shift_list.total_number_of_shifts            8
_pdbx_vrpt_chemical_shift_list.number_of_unparsed_shifts         0
#
loop_
_pdbx_vrpt_random_coil_index.ordinal
_pdbx_vrpt_random_coil_index.auth_asym_id
_pdbx_vrpt_random_coil_index.rescode
_pdbx_vrpt_random_coil_index.auth_seq_id
_pdbx_vrpt_random_coil_index.value
1  A  ILE   8  0.001  
2  A  ALA  10  0.001  
3  A  LEU  11  0.000  
4  A  ILE  12  0.000  
5  A  PHE  13  0.000  
6  A  ILE  16  0.000  
7  A  LEU  23  0.000  
8  A  ALA  24  0.000  
#
loop_
_pdbx_vrpt_chemical_shift_outlier.ordinal
_pdbx_vrpt_chemical_shift_outlier.auth_asym_id
_pdbx_vrpt_chemical_shift_outlier.rescode
_pdbx_vrpt_chemical_shift_outlier.auth_seq_id
_pdbx_vrpt_chemical_shift_outlier.label_atom_id
_pdbx_vrpt_chemical_shift_outlier.value
_pdbx_vrpt_chemical_shift_outlier.zscore
_pdbx_vrpt_chemical_shift_outlier.prediction
_pdbx_vrpt_chemical_shift_outlier.method
1  A  ILE   8  N  177  13.310  100.55~142.3   BMRB-Statistics  
2  A  ALA  10  N  188  18.790  106.13~140.55  BMRB-Statistics  
3  A  LEU  11  N  163  10.800  102.77~140.89  BMRB-Statistics  
4  A  ILE  12  N  195  17.620  100.55~142.3   BMRB-Statistics  
5  A  PHE  13  N  199  19.230  99.93~140.82   BMRB-Statistics  
6  A  ILE  16  N  196  17.860  100.55~142.3   BMRB-Statistics  
7  A  LEU  23  N  191  18.140  102.77~140.89  BMRB-Statistics  
8  A  ALA  24  N  197  21.400  106.13~140.55  BMRB-Statistics  
#
loop_
_pdbx_vrpt_referencing_offset.ordinal
_pdbx_vrpt_referencing_offset.label_atom_id
_pdbx_vrpt_referencing_offset.uncertainty
_pdbx_vrpt_referencing_offset.precision
_pdbx_vrpt_referencing_offset.value
_pdbx_vrpt_referencing_offset.number_of_measurements
1  C   0.50  0.00  0.00  0  
2  CA  0.50  0.00  0.00  0  
3  CB  0.50  0.00  0.00  0  
4  N   0.50  0.00  0.00  8  
#
loop_
_pdbx_vrpt_assign_completeness_well_defined.ordinal
_pdbx_vrpt_assign_completeness_well_defined.number_of_assigned_shifts
_pdbx_vrpt_assign_completeness_well_defined.number_of_unassigned_shifts
_pdbx_vrpt_assign_completeness_well_defined.number_of_shifts
_pdbx_vrpt_assign_completeness_well_defined.type
_pdbx_vrpt_assign_completeness_well_defined.element
 1  0   10   10  stereomethyl  stereomethyl  
 2  8  458  466  overall       Total         
 3  8  140  148  backbone      Total         
 4  0  286  286  sidechain     Total         
 5  0   32   32  aromatic      Total         
 6  0  268  268  overall       H             
 7  0   59   59  backbone      H             
 8  0  193  193  sidechain     H             
 9  0   16   16  aromatic      H             
10  0  162  162  overall       C             
11  0   60   60  backbone      C             
12  0   87   87  sidechain     C             
13  0   15   15  aromatic      C             
14  8   28   36  overall       N             
15  8   21   29  backbone      N             
16  0    6    6  sidechain     N             
17  0    1    1  aromatic      N             
#
loop_
_pdbx_vrpt_assign_completeness_full_length.ordinal
_pdbx_vrpt_assign_completeness_full_length.number_of_assigned_shifts
_pdbx_vrpt_assign_completeness_full_length.number_of_unassigned_shifts
_pdbx_vrpt_assign_completeness_full_length.number_of_shifts
_pdbx_vrpt_assign_completeness_full_length.type
_pdbx_vrpt_assign_completeness_full_length.element
 1  0   10   10  stereomethyl  stereomethyl  
 2  8  458  466  overall       Total         
 3  8  140  148  backbone      Total         
 4  0  286  286  sidechain     Total         
 5  0   32   32  aromatic      Total         
 6  0  268  268  overall       H             
 7  0   59   59  backbone      H             
 8  0  193  193  sidechain     H             
 9  0   16   16  aromatic      H             
10  0  162  162  overall       C             
11  0   60   60  backbone      C             
12  0   87   87  sidechain     C             
13  0   15   15  aromatic      C             
14  8   28   36  overall       N             
15  8   21   29  backbone      N             
16  0    6    6  sidechain     N             
17  0    1    1  aromatic      N             
#
loop_
_pdbx_vrpt_software.ordinal
_pdbx_vrpt_software.name
_pdbx_vrpt_software.version
_pdbx_vrpt_software.success_y_or_n
1  molprobity             "4-5-2 with Phenix2.0"                                              Y  
2  coreclust              unknown                                                             N  
3  chemicalshiftanalysis  2.49                                                                Y  
4  panav                  "Wang et al. (2010)"                                                Y  
5  rci                    "v_1n_11_5_13_A (Berjanski et al., 2005)"                           Y  
6  percentiles            "20250101.v01 (using entries in the PDB archive January 1st 2025)"  Y  
7  validation-pipeline    2.49                                                                Y  
##
