data_LCK
# 
_chem_comp.id                                    LCK 
_chem_comp.name                                  "(Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine" 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               LYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-02-15 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        230.261 
_chem_comp.one_letter_code                       K 
_chem_comp.three_letter_code                     LCK 
_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        3C8W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
LCK OXT OXT O 0 1 N Y N Y N Y 22.300 41.693 75.764 5.001  -0.412 -1.751 OXT LCK 1  
LCK O2  O2  O 0 1 N N N N N N 30.473 39.999 83.947 -4.261 -0.920 0.992  O2  LCK 2  
LCK C4  C4  C 0 1 N N N N N N 29.665 40.736 83.335 -3.891 -1.222 -0.118 C4  LCK 3  
LCK O1  O1  O 0 1 N N N N N N 28.994 41.639 83.888 -3.982 -2.496 -0.531 O1  LCK 4  
LCK C3  C3  C 0 1 N N N N N N 29.497 40.540 81.845 -3.328 -0.170 -1.037 C3  LCK 5  
LCK C2  C2  C 0 1 N N N N N N 29.744 41.853 81.146 -3.337 1.165  -0.337 C2  LCK 6  
LCK C1  C1  C 0 1 N N N N N N 30.767 42.847 81.640 -4.484 2.119  -0.549 C1  LCK 7  
LCK NZ  NZ  N 0 1 N N N N N N 29.064 42.103 80.122 -2.370 1.488  0.436  NZ  LCK 8  
LCK CE  CE  C 0 1 N N N N N N 28.064 41.223 79.561 -1.321 0.512  0.744  CE  LCK 9  
LCK CD  CD  C 0 1 N N N N N N 27.377 41.945 78.397 0.010  0.994  0.164  CD  LCK 10 
LCK CG  CG  C 0 1 N N N N N N 26.430 41.015 77.666 1.105  -0.025 0.486  CG  LCK 11 
LCK CB  CB  C 0 1 N N N N N N 25.524 41.735 76.677 2.436  0.457  -0.095 CB  LCK 12 
LCK CA  CA  C 0 1 N N S Y N N 24.524 40.810 75.943 3.531  -0.562 0.228  CA  LCK 13 
LCK N   N   N 0 1 N N N Y Y N 25.276 39.911 75.058 3.738  -0.616 1.681  N   LCK 14 
LCK C   C   C 0 1 N N N Y N Y 23.514 41.695 75.233 4.814  -0.150 -0.447 C   LCK 15 
LCK O   O   O 0 1 N N N Y N Y 23.822 42.334 74.242 5.675  0.415  0.185  O   LCK 16 
LCK H3  H3  H 0 1 N N N N N N 30.218 39.790 81.487 -2.305 -0.432 -1.307 H3  LCK 17 
LCK H3A H3A H 0 1 N N N N N N 28.477 40.191 81.629 -3.938 -0.111 -1.939 H3A LCK 18 
LCK H1  H1  H 0 1 N N N N N N 31.467 43.089 80.826 -5.257 1.929  0.196  H1  LCK 19 
LCK H1A H1A H 0 1 N N N N N N 30.257 43.764 81.970 -4.127 3.144  -0.448 H1A LCK 20 
LCK H1B H1B H 0 1 N N N N N N 31.323 42.412 82.484 -4.898 1.975  -1.547 H1B LCK 21 
LCK HE  HE  H 0 1 N N N N N N 28.541 40.301 79.197 -1.230 0.407  1.826  HE  LCK 22 
LCK HEA HEA H 0 1 N N N N N N 27.323 40.958 80.329 -1.582 -0.451 0.306  HEA LCK 23 
LCK HD  HD  H 0 1 N N N N N N 26.806 42.798 78.792 -0.082 1.099  -0.917 HD  LCK 24 
LCK HDA HDA H 0 1 N N N N N N 28.148 42.288 77.691 0.270  1.958  0.602  HDA LCK 25 
LCK HG  HG  H 0 1 N N N N N N 27.031 40.280 77.110 1.197  -0.130 1.567  HG  LCK 26 
LCK HGA HGA H 0 1 N N N N N N 25.783 40.545 78.421 0.845  -0.988 0.048  HGA LCK 27 
LCK HB  HB  H 0 1 N N N N N N 24.944 42.486 77.234 2.344  0.562  -1.176 HB  LCK 28 
LCK HBA HBA H 0 1 N N N N N N 26.177 42.173 75.908 2.696  1.421  0.343  HBA LCK 29 
LCK HA  HA  H 0 1 N N N Y N N 23.959 40.159 76.626 3.230  -1.545 -0.133 HA  LCK 30 
LCK H   HN  H 0 1 N N N Y Y N 25.447 40.368 74.185 4.018  0.285  2.040  HN  LCK 31 
LCK H2  HNA H 0 1 N Y N Y Y N 26.148 39.674 75.486 2.911  -0.951 2.151  HNA LCK 32 
LCK HXT H17 H 0 1 N Y N Y N Y 21.730 42.258 75.255 5.840  -0.129 -2.140 H17 LCK 33 
LCK H18 H18 H 0 1 N N N N N N 29.199 41.664 84.815 -4.349 -3.136 0.094  H18 LCK 34 
# 
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 
LCK OXT C   SING N N 1  
LCK O2  C4  DOUB N N 2  
LCK C4  O1  SING N N 3  
LCK C4  C3  SING N N 4  
LCK C3  C2  SING N N 5  
LCK C3  H3  SING N N 6  
LCK C3  H3A SING N N 7  
LCK C2  C1  SING N N 8  
LCK C2  NZ  DOUB N N 9  
LCK C1  H1  SING N N 10 
LCK C1  H1A SING N N 11 
LCK C1  H1B SING N N 12 
LCK NZ  CE  SING N N 13 
LCK CE  CD  SING N N 14 
LCK CE  HE  SING N N 15 
LCK CE  HEA SING N N 16 
LCK CD  CG  SING N N 17 
LCK CD  HD  SING N N 18 
LCK CD  HDA SING N N 19 
LCK CG  CB  SING N N 20 
LCK CG  HG  SING N N 21 
LCK CG  HGA SING N N 22 
LCK CB  CA  SING N N 23 
LCK CB  HB  SING N N 24 
LCK CB  HBA SING N N 25 
LCK CA  N   SING N N 26 
LCK CA  C   SING N N 27 
LCK CA  HA  SING N N 28 
LCK N   H   SING N N 29 
LCK N   H2  SING N N 30 
LCK C   O   DOUB N N 31 
LCK OXT HXT SING N N 32 
LCK O1  H18 SING N N 33 
# 
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 
LCK SMILES           ACDLabs              10.04 "O=C(O)CC(=N/CCCCC(N)C(=O)O)\C"                                                                                    
LCK SMILES_CANONICAL CACTVS               3.341 "CC(CC(O)=O)=NCCCC[C@H](N)C(O)=O"                                                                                  
LCK SMILES           CACTVS               3.341 "CC(CC(O)=O)=NCCCC[CH](N)C(O)=O"                                                                                   
LCK SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C/C(=N/CCCC[C@@H](C(=O)O)N)/CC(=O)O"                                                                              
LCK SMILES           "OpenEye OEToolkits" 1.5.0 "CC(=NCCCCC(C(=O)O)N)CC(=O)O"                                                                                      
LCK InChI            InChI                1.03  "InChI=1S/C10H18N2O4/c1-7(6-9(13)14)12-5-3-2-4-8(11)10(15)16/h8H,2-6,11H2,1H3,(H,13,14)(H,15,16)/b12-7-/t8-/m0/s1" 
LCK InChIKey         InChI                1.03  PCARXDDZXPRYII-VQLBTBKJSA-N                                                                                        
# 
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 
LCK "SYSTEMATIC NAME" ACDLabs              10.04 "(Z)-N~6~-(2-carboxy-1-methylethylidene)-L-lysine"                     
LCK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-6-[(4-hydroxy-4-oxo-butan-2-ylidene)amino]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 
LCK "Create component"  2008-02-15 RCSB 
LCK "Modify descriptor" 2011-06-04 RCSB 
LCK "Modify backbone"   2023-11-03 PDBE 
LCK "Modify PCM"        2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            LCK 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
