data_PE1
#

_chem_comp.id                                   PE1
_chem_comp.name                                 "N~2~-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-LYSINE"
_chem_comp.type                                 "L-PEPTIDE LINKING"
_chem_comp.pdbx_type                            ATOMP
_chem_comp.formula                              "C14 H24 N3 O7 P"
_chem_comp.mon_nstd_parent_comp_id              LYS
_chem_comp.pdbx_synonyms                        "PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2004-11-12
_chem_comp.pdbx_modified_date                   2020-06-17
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       377.330
_chem_comp.one_letter_code                      K
_chem_comp.three_letter_code                    PE1
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1WCB
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
PE1  N1    N1    N  0  1  Y  N  N   4.725  62.607  -10.008   1.398  -3.639   0.375  N1    PE1   1  
PE1  C2    C2    C  0  1  Y  N  N   4.563  61.278   -9.696   0.180  -3.788  -0.108  C2    PE1   2  
PE1  C2A   C2A   C  0  1  N  N  N   5.748  60.496   -9.169  -0.482  -5.141  -0.060  C2A   PE1   3  
PE1  C3    C3    C  0  1  Y  N  N   3.246  60.715   -9.901  -0.498  -2.711  -0.660  C3    PE1   4  
PE1  O3    O3    O  0  1  N  N  N   3.022  59.416   -9.609  -1.754  -2.868  -1.156  O3    PE1   5  
PE1  C4    C4    C  0  1  Y  N  N   2.175  61.550  -10.421   0.124  -1.467  -0.697  C4    PE1   6  
PE1  C4A   C4A   C  0  1  N  N  N   0.810  60.895  -10.619  -0.576  -0.271  -1.287  C4A   PE1   7  
PE1  C5    C5    C  0  1  Y  N  N   2.453  62.939  -10.725   1.404  -1.356  -0.179  C5    PE1   8  
PE1  C6    C6    C  0  1  Y  N  N   3.738  63.432  -10.501   2.016  -2.475   0.355  C6    PE1   9  
PE1  C5A   C5A   C  0  1  N  N  N   1.390  63.903  -11.288   2.122  -0.031  -0.197  C5A   PE1  10  
PE1  O4P   O4P   O  0  1  N  N  N   2.012  64.741  -12.294   3.415  -0.181   0.391  O4P   PE1  11  
PE1  P     P     P  0  1  N  N  N   1.234  66.026  -12.900   4.459   1.036   0.539  P     PE1  12  
PE1  O1P   O1P   O  0  1  N  N  N   0.630  66.739  -11.744   3.814   2.153   1.264  O1P   PE1  13  
PE1  O2P   O2P   O  0  1  N  N  N   0.159  65.471  -13.893   5.752   0.538   1.359  O2P   PE1  14  
PE1  O3P   O3P   O  0  1  N  N  N   2.252  66.821  -13.699   4.910   1.536  -0.924  O3P   PE1  15  
PE1  N     N     N  0  1  N  N  N   0.489  59.951   -9.509  -1.333   0.421  -0.236  N     PE1  16  
PE1  CA    CA    C  0  1  N  N  S  -0.789  59.199   -9.733  -2.031   1.596  -0.775  CA    PE1  17  
PE1  C     C     C  0  1  N  N  N  -1.021  58.276   -8.522  -1.093   2.776  -0.787  C     PE1  18  
PE1  O     O     O  0  1  N  N  N   0.136  58.123   -7.822  -1.517   3.966  -1.242  O     PE1  19  
PE1  CB    CB    C  0  1  N  N  N  -0.763  58.393  -11.044  -3.243   1.916   0.101  CB    PE1  20  
PE1  CG    CG    C  0  1  N  N  N   0.421  57.439  -11.090  -4.253   0.770   0.013  CG    PE1  21  
PE1  CD    CD    C  0  1  N  N  N  -0.045  56.022  -11.347  -5.466   1.091   0.890  CD    PE1  22  
PE1  CE    CE    C  0  1  N  N  N   0.343  55.568  -12.737  -6.475  -0.056   0.802  CE    PE1  23  
PE1  OXT   OXT   O  0  1  N  Y  N  -2.167  57.733   -8.193   0.040   2.651  -0.386  OXT   PE1  24  
PE1  NZ    NZ    N  0  1  N  N  N   0.377  54.091  -12.831  -7.639   0.252   1.644  NZ    PE1  25  
PE1  H6    H6    H  0  1  N  N  N   3.961  64.467  -10.715   3.013  -2.394   0.761  H6    PE1  26  
PE1  H2A1  H2A1  H  0  0  N  N  N   6.626  61.156   -9.110  -1.035  -5.242   0.874  H2A1  PE1  27  
PE1  H2A2  H2A2  H  0  0  N  N  N   5.514  60.107   -8.167  -1.168  -5.240  -0.901  H2A2  PE1  28  
PE1  H2A3  H2A3  H  0  0  N  N  N   5.965  59.657   -9.847   0.279  -5.919  -0.118  H2A3  PE1  29  
PE1  H3    H3    H  0  1  N  N  N   2.116  59.200   -9.797  -2.455  -2.720  -0.507  H3    PE1  30  
PE1  H4A1  H4A1  H  0  0  N  N  N   0.039  61.679  -10.655   0.162   0.410  -1.711  H4A1  PE1  31  
PE1  H4A2  H4A2  H  0  0  N  N  N   0.814  60.341  -11.569  -1.259  -0.599  -2.071  H4A2  PE1  32  
PE1  H     H     H  0  1  N  N  N   1.236  59.292   -9.425  -1.980  -0.207   0.217  H     PE1  33  
PE1  H5A1  H5A1  H  0  0  N  N  N   0.570  63.327  -11.741   2.228   0.311  -1.227  H5A1  PE1  34  
PE1  H5A2  H5A2  H  0  0  N  N  N   0.992  64.531  -10.477   1.547   0.701   0.371  H5A2  PE1  35  
PE1  H2P   H2P   H  0  1  N  N  N  -0.709  65.692  -13.576   6.424   1.222   1.486  H2P   PE1  36  
PE1  H3P   H3P   H  0  1  N  N  N   2.348  67.686  -13.319   5.341   0.854  -1.457  H3P   PE1  37  
PE1  HA    HA    H  0  1  N  N  N  -1.620  59.918   -9.785  -2.363   1.386  -1.792  HA    PE1  38  
PE1  HB1C  HB1C  H  0  0  N  N  N  -1.693  57.812  -11.124  -2.922   2.039   1.135  HB1C  PE1  39  
PE1  HB2C  HB2C  H  0  0  N  N  N  -0.692  59.091  -11.891  -3.709   2.839  -0.246  HB2C  PE1  40  
PE1  HB    HB    H  0  1  N  N  N  -0.021  57.567   -7.068  -0.880   4.693  -1.229  HB    PE1  41  
PE1  HG1C  HG1C  H  0  0  N  N  N   1.102  57.747  -11.897  -4.575   0.648  -1.021  HG1C  PE1  42  
PE1  HG2C  HG2C  H  0  0  N  N  N   0.952  57.476  -10.127  -3.787  -0.152   0.361  HG2C  PE1  43  
PE1  HD1C  HD1C  H  0  0  N  N  N   0.417  55.352  -10.607  -5.144   1.213   1.924  HD1C  PE1  44  
PE1  HD2C  HD2C  H  0  0  N  N  N  -1.140  55.979  -11.247  -5.931   2.013   0.543  HD2C  PE1  45  
PE1  HE1C  HE1C  H  0  0  N  N  N  -0.391  55.956  -13.459  -6.797  -0.178  -0.232  HE1C  PE1  46  
PE1  HE2C  HE2C  H  0  0  N  N  N   1.340  55.965  -12.978  -6.009  -0.978   1.150  HE2C  PE1  47  
PE1  HZ1N  HZ1N  H  0  0  N  N  N   0.636  53.821  -13.759  -8.321  -0.490   1.603  HZ1N  PE1  48  
PE1  HZ2N  HZ2N  H  0  0  N  N  N   1.046  53.731  -12.181  -7.359   0.434   2.596  HZ2N  PE1  49  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
PE1  N1   C2    SING  Y  N   1  
PE1  N1   C6    DOUB  Y  N   2  
PE1  C2   C2A   SING  N  N   3  
PE1  C2   C3    DOUB  Y  N   4  
PE1  C3   O3    SING  N  N   5  
PE1  C3   C4    SING  Y  N   6  
PE1  C4   C4A   SING  N  N   7  
PE1  C4   C5    DOUB  Y  N   8  
PE1  C4A  N     SING  N  N   9  
PE1  C5   C6    SING  Y  N  10  
PE1  C5   C5A   SING  N  N  11  
PE1  C5A  O4P   SING  N  N  12  
PE1  O4P  P     SING  N  N  13  
PE1  P    O1P   DOUB  N  N  14  
PE1  P    O2P   SING  N  N  15  
PE1  P    O3P   SING  N  N  16  
PE1  N    CA    SING  N  N  17  
PE1  CA   C     SING  N  N  18  
PE1  CA   CB    SING  N  N  19  
PE1  C    O     SING  N  N  20  
PE1  C    OXT   DOUB  N  N  21  
PE1  CB   CG    SING  N  N  22  
PE1  CG   CD    SING  N  N  23  
PE1  CD   CE    SING  N  N  24  
PE1  CE   NZ    SING  N  N  25  
PE1  C6   H6    SING  N  N  26  
PE1  C2A  H2A1  SING  N  N  27  
PE1  C2A  H2A2  SING  N  N  28  
PE1  C2A  H2A3  SING  N  N  29  
PE1  O3   H3    SING  N  N  30  
PE1  C4A  H4A1  SING  N  N  31  
PE1  C4A  H4A2  SING  N  N  32  
PE1  N    H     SING  N  N  33  
PE1  C5A  H5A1  SING  N  N  34  
PE1  C5A  H5A2  SING  N  N  35  
PE1  O2P  H2P   SING  N  N  36  
PE1  O3P  H3P   SING  N  N  37  
PE1  CA   HA    SING  N  N  38  
PE1  CB   HB1C  SING  N  N  39  
PE1  CB   HB2C  SING  N  N  40  
PE1  O    HB    SING  N  N  41  
PE1  CG   HG1C  SING  N  N  42  
PE1  CG   HG2C  SING  N  N  43  
PE1  CD   HD1C  SING  N  N  44  
PE1  CD   HD2C  SING  N  N  45  
PE1  CE   HE1C  SING  N  N  46  
PE1  CE   HE2C  SING  N  N  47  
PE1  NZ   HZ1N  SING  N  N  48  
PE1  NZ   HZ2N  SING  N  N  49  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
PE1  SMILES            ACDLabs               12.01  "O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CCCCN"  
PE1  InChI             InChI                 1.03   "InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-16-9)8-24-25(21,22)23)7-17-12(14(19)20)4-2-3-5-15/h6,12,17-18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1"  
PE1  InChIKey          InChI                 1.03   GQMAOPRRHWJXFB-LBPRGKRZSA-N  
PE1  SMILES_CANONICAL  CACTVS                3.385  "Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](CCCCN)C(O)=O)c1O"  
PE1  SMILES            CACTVS                3.385  "Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCCCN)C(O)=O)c1O"  
PE1  SMILES_CANONICAL  "OpenEye OEToolkits"  1.9.2  "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCCCN)C(=O)O)O"  
PE1  SMILES            "OpenEye OEToolkits"  1.9.2  "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCCCN)C(=O)O)O"  
#   #
loop_
_pdbx_chem_comp_identifier.comp_id
_pdbx_chem_comp_identifier.type
_pdbx_chem_comp_identifier.program
_pdbx_chem_comp_identifier.program_version
_pdbx_chem_comp_identifier.identifier
PE1  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-lysine"  
PE1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.9.2  "(2S)-6-azanyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
PE1  "Create component"        2004-11-12  EBI   
PE1  "Modify descriptor"       2011-06-04  RCSB  
PE1  "Other modification"      2012-01-26  EBI   
PE1  "Modify name"             2012-01-31  EBI   
PE1  "Modify parent residue"   2012-01-31  EBI   
PE1  "Modify linking type"     2012-01-31  EBI   
PE1  "Other modification"      2012-01-31  EBI   
PE1  "Modify descriptor"       2014-09-05  RCSB  
PE1  "Modify one letter code"  2019-05-07  EBI   
PE1  "Modify synonyms"         2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     PE1
_pdbx_chem_comp_synonyms.name        "PYRIDOXYL-GLUTAMIC ACID-5'-MONOPHOSPHATE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
